Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_opt_chloroform.com Output=isavuconazole_2113413_APFD_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-106408.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= 106410. 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 3-Apr-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=chloroform) ---------------------------------------------------------------------- 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=7,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.2041 5.3191 7.7714 F -0.04644 7.40165 1.27888 F 3.01642 10.14598 4.86345 O 2.70199 5.90655 5.08713 H 1.74337 5.75939 5.06788 N 4.76251 6.21432 1.51164 N 4.76268 8.21786 2.56959 N 4.67776 7.20584 3.46216 N 1.89283 7.69903 8.79185 N -0.12244 9.18283 15.96934 C 4.81533 7.56981 1.42158 C 4.66477 6.02384 2.81038 C 4.42634 7.48083 4.84904 C 2.92748 7.30053 5.18577 C 2.07358 8.09293 4.13631 C 1.3309 7.38988 3.18405 C 0.66322 8.0892 2.18616 C 0.65608 9.49084 2.16142 C 1.43236 10.13181 3.09097 C 2.15651 9.48332 4.04586 C 2.57322 7.82466 6.51529 C 2.21554 7.09817 7.64194 C 1.7626 5.47781 9.40622 C 1.65073 6.81647 9.77794 C 1.27884 7.30201 11.1144 C 1.20834 6.44174 12.21871 C 0.84794 6.92139 13.46874 C 0.5532 8.28176 13.63408 C 0.62769 9.15165 12.53719 C 0.98859 8.66243 11.2913 C 0.18073 8.77983 14.92193 H 4.90297 8.0956 0.48058 H 4.58381 5.07654 3.32348 H 1.32629 6.30669 3.14588 H -0.00451 10.00805 1.46661 H 2.57773 8.90138 6.64518 H 1.58578 4.60171 10.01647 H 1.45026 5.38816 12.11182 H 0.79673 6.2532 14.32296 H 0.40057 10.20494 12.67144 H 1.05101 9.32578 10.43469 H 4.73592 8.50659 5.04235 H 5.00169 6.79391 5.47693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7838 estimate D2E/DX2 ! ! R2 R(1,23) 1.7008 estimate D2E/DX2 ! ! R3 R(2,17) 1.3414 estimate D2E/DX2 ! ! R4 R(3,20) 1.3591 estimate D2E/DX2 ! ! R5 R(4,5) 0.97 estimate D2E/DX2 ! ! R6 R(4,14) 1.4155 estimate D2E/DX2 ! ! R7 R(6,11) 1.3595 estimate D2E/DX2 ! ! R8 R(6,12) 1.3163 estimate D2E/DX2 ! ! R9 R(7,8) 1.3521 estimate D2E/DX2 ! ! R10 R(7,11) 1.3193 estimate D2E/DX2 ! ! R11 R(8,12) 1.3499 estimate D2E/DX2 ! ! R12 R(8,13) 1.4361 estimate D2E/DX2 ! ! R13 R(9,22) 1.337 estimate D2E/DX2 ! ! R14 R(9,24) 1.3453 estimate D2E/DX2 ! ! R15 R(10,31) 1.1625 estimate D2E/DX2 ! ! R16 R(11,32) 1.0815 estimate D2E/DX2 ! ! R17 R(12,33) 1.0804 estimate D2E/DX2 ! ! R18 R(13,14) 1.5468 estimate D2E/DX2 ! ! R19 R(13,42) 1.0888 estimate D2E/DX2 ! ! R20 R(13,43) 1.0941 estimate D2E/DX2 ! ! R21 R(14,15) 1.5679 estimate D2E/DX2 ! ! R22 R(14,21) 1.4724 estimate D2E/DX2 ! ! R23 R(15,16) 1.3974 estimate D2E/DX2 ! ! R24 R(15,20) 1.3958 estimate D2E/DX2 ! ! R25 R(16,17) 1.3895 estimate D2E/DX2 ! ! R26 R(16,34) 1.0839 estimate D2E/DX2 ! ! R27 R(17,18) 1.4019 estimate D2E/DX2 ! ! R28 R(18,19) 1.3702 estimate D2E/DX2 ! ! R29 R(18,35) 1.0893 estimate D2E/DX2 ! ! R30 R(19,20) 1.3626 estimate D2E/DX2 ! ! R31 R(21,22) 1.3875 estimate D2E/DX2 ! ! R32 R(21,36) 1.0845 estimate D2E/DX2 ! ! R33 R(23,24) 1.3938 estimate D2E/DX2 ! ! R34 R(23,37) 1.0822 estimate D2E/DX2 ! ! R35 R(24,25) 1.4698 estimate D2E/DX2 ! ! R36 R(25,26) 1.4016 estimate D2E/DX2 ! ! R37 R(25,30) 1.4022 estimate D2E/DX2 ! ! R38 R(26,27) 1.3865 estimate D2E/DX2 ! ! R39 R(26,38) 1.0863 estimate D2E/DX2 ! ! R40 R(27,28) 1.4017 estimate D2E/DX2 ! ! R41 R(27,39) 1.0857 estimate D2E/DX2 ! ! R42 R(28,29) 1.4019 estimate D2E/DX2 ! ! R43 R(28,31) 1.4302 estimate D2E/DX2 ! ! R44 R(29,30) 1.3863 estimate D2E/DX2 ! ! R45 R(29,40) 1.0858 estimate D2E/DX2 ! ! R46 R(30,41) 1.0852 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.7597 estimate D2E/DX2 ! ! A2 A(5,4,14) 107.9505 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.2707 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.0803 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.7105 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.3456 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.2208 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.2735 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.5021 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0603 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4357 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.4257 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.9453 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.6291 estimate D2E/DX2 ! ! A15 A(8,13,14) 110.9515 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.5835 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.9945 estimate D2E/DX2 ! ! A18 A(14,13,42) 110.2863 estimate D2E/DX2 ! ! A19 A(14,13,43) 108.1466 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.8817 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.7135 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.3638 estimate D2E/DX2 ! ! A23 A(4,14,21) 112.0337 estimate D2E/DX2 ! ! A24 A(13,14,15) 108.8513 estimate D2E/DX2 ! ! A25 A(13,14,21) 112.845 estimate D2E/DX2 ! ! A26 A(15,14,21) 107.0648 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.426 estimate D2E/DX2 ! ! A28 A(14,15,20) 120.9605 estimate D2E/DX2 ! ! A29 A(16,15,20) 119.2478 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.4451 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.9428 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.4007 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.8153 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.8563 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.2203 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.9268 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.2789 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6521 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.6316 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.9671 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.721 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.2033 estimate D2E/DX2 ! ! A43 A(14,21,22) 127.5085 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.4233 estimate D2E/DX2 ! ! A45 A(22,21,36) 115.0654 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.598 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.6478 estimate D2E/DX2 ! ! A48 A(9,22,21) 121.6894 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.5188 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.5888 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.8796 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.8435 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.6902 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.4578 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7619 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.1825 estimate D2E/DX2 ! ! A57 A(26,25,30) 119.0555 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.7344 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.4356 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.8238 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.7836 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.5756 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6401 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.9153 estimate D2E/DX2 ! ! A65 A(27,28,31) 119.9319 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.1525 estimate D2E/DX2 ! ! A67 A(28,29,30) 119.8697 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6064 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.5238 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.6397 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.7865 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.5737 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9068 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9624 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.2578 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 176.8389 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.2393 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 178.5574 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -165.9778 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -48.498 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.3858 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.2757 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.7789 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.8229 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.1775 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.8664 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -171.9911 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.3671 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.1449 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 1.1234 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -178.8769 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 171.2271 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -8.7732 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 97.9292 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -22.7875 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -142.4532 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -71.2649 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 168.0183 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 48.3527 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.7015 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.526 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.9103 estimate D2E/DX2 ! ! D29 D(22,9,24,25) -179.9094 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 69.3324 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -49.8535 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -168.5597 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -171.5628 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 69.2512 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -49.455 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -51.3844 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -170.5703 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 70.7235 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -6.0756 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -179.0801 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 108.8688 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -64.1356 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -128.8587 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 58.1368 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 7.7927 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -171.5649 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -110.1001 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 70.5423 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 130.1585 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -49.199 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -174.6954 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -0.0645 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.5702 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 173.0607 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 1.5365 estimate D2E/DX2 ! ! D56 D(14,15,20,19) 177.8133 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -171.4802 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 4.7966 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.9727 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -3.7591 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 5.2062 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -178.5802 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.1564 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 6.0195 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 5.6689 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -170.1552 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.3655 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 173.2583 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 173.3389 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.8315 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 4.2899 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -178.8603 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.3396 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.5101 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.7058 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.6383 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -177.9819 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.9507 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -170.4893 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 9.4086 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 10.6257 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -169.4763 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.6399 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 1.2776 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.462 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -178.6205 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.6574 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.307 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.4418 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.5937 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.1502 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.8355 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 178.9469 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.7384 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.1874 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9815 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.5008 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.3303 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.2071 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.8574 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9622 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0267 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.1106 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9256 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.8243 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.1395 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= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.204095 5.319097 7.771397 2 9 0 -0.046436 7.401654 1.278884 3 9 0 3.016425 10.145982 4.863450 4 8 0 2.701989 5.906549 5.087127 5 1 0 1.743372 5.759394 5.067884 6 7 0 4.762514 6.214323 1.511641 7 7 0 4.762683 8.217856 2.569594 8 7 0 4.677759 7.205842 3.462163 9 7 0 1.892829 7.699031 8.791853 10 7 0 -0.122443 9.182826 15.969341 11 6 0 4.815334 7.569814 1.421583 12 6 0 4.664768 6.023843 2.810380 13 6 0 4.426338 7.480832 4.849040 14 6 0 2.927482 7.300530 5.185769 15 6 0 2.073583 8.092934 4.136315 16 6 0 1.330900 7.389882 3.184054 17 6 0 0.663216 8.089198 2.186158 18 6 0 0.656084 9.490836 2.161417 19 6 0 1.432357 10.131807 3.090970 20 6 0 2.156510 9.483318 4.045857 21 6 0 2.573223 7.824657 6.515292 22 6 0 2.215544 7.098167 7.641944 23 6 0 1.762598 5.477809 9.406216 24 6 0 1.650727 6.816469 9.777939 25 6 0 1.278841 7.302014 11.114399 26 6 0 1.208342 6.441743 12.218711 27 6 0 0.847937 6.921391 13.468737 28 6 0 0.553197 8.281761 13.634083 29 6 0 0.627690 9.151650 12.537187 30 6 0 0.988585 8.662425 11.291297 31 6 0 0.180727 8.779828 14.921929 32 1 0 4.902966 8.095604 0.480577 33 1 0 4.583806 5.076537 3.323475 34 1 0 1.326287 6.306691 3.145875 35 1 0 -0.004508 10.008052 1.466609 36 1 0 2.577725 8.901379 6.645183 37 1 0 1.585780 4.601706 10.016466 38 1 0 1.450258 5.388156 12.111822 39 1 0 0.796726 6.253202 14.322962 40 1 0 0.400566 10.204937 12.671442 41 1 0 1.051008 9.325781 10.434695 42 1 0 4.735923 8.506588 5.042348 43 1 0 5.001692 6.793906 5.476934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.180157 0.000000 3 F 5.693404 5.455416 0.000000 4 O 2.792544 4.928681 4.256958 0.000000 5 H 2.777609 4.500772 4.572156 0.970037 0.000000 6 N 6.821399 4.958824 5.453567 4.138187 4.687115 7 N 6.481353 5.045765 3.468265 3.990811 4.626200 8 N 5.314915 5.207981 3.656236 2.869205 3.644335 9 N 2.608122 7.764914 4.762603 4.194368 4.201485 10 N 9.356680 14.798239 11.581061 11.710422 11.577690 11 C 7.225264 4.866770 4.660382 4.546305 5.100008 12 C 5.582407 5.141915 4.891233 3.008295 3.701461 13 C 4.260473 5.723460 3.015143 2.347005 3.195238 14 C 3.336890 4.911025 2.865030 1.415542 1.947078 15 C 4.574388 3.624536 2.373327 2.465607 2.534220 16 C 5.108262 2.350929 3.641079 2.775220 2.525359 17 C 6.422045 1.341443 4.115318 4.163673 3.859931 18 C 7.160420 2.374254 3.647110 5.058915 4.853185 19 C 6.757526 3.595027 2.377216 4.842459 4.808629 20 C 5.587723 4.103954 1.359057 3.764979 3.883662 21 C 2.826992 5.870393 2.883324 2.394864 2.654987 22 C 1.783810 6.759970 4.201264 2.860712 2.939565 23 C 1.700806 8.545602 6.633298 4.440811 4.347503 24 C 2.564089 8.686584 6.091222 4.892527 4.828106 25 C 3.995462 9.924900 7.083905 6.348282 6.257460 26 C 4.693662 11.053312 8.431513 7.305950 7.203207 27 C 6.071754 12.232051 9.441996 8.644004 8.527976 28 C 6.773030 12.401012 9.298753 9.127398 9.008808 29 C 6.315558 11.413427 8.098209 8.386703 8.279048 30 C 5.004498 10.144418 6.901470 7.001595 6.908557 31 C 8.197608 13.714359 10.539476 10.551579 10.424351 32 H 8.255238 5.061170 5.193521 5.554869 6.040223 33 H 5.050334 5.570068 5.525168 2.709359 3.402546 34 H 4.810545 2.563000 4.532856 2.412702 2.041473 35 H 8.161775 2.613486 4.547921 6.103737 5.837410 36 H 3.773685 6.158942 2.217221 3.378163 3.613321 37 H 2.436657 9.319291 7.703202 5.219858 5.084638 38 H 4.405942 11.119659 8.810714 7.154153 7.059801 39 H 6.765814 13.121655 10.467243 9.436675 9.316461 40 H 7.150845 11.740894 8.234739 9.016347 8.909550 41 H 4.947351 9.419953 5.964425 6.558458 6.480829 42 H 4.900812 6.185103 2.382497 3.301378 4.062399 43 H 3.907195 6.593677 3.943864 2.495593 3.442991 6 7 8 9 10 6 N 0.000000 7 N 2.265703 0.000000 8 N 2.189710 1.352059 0.000000 9 N 7.964982 6.871808 6.033628 0.000000 10 N 15.546701 14.295064 13.541784 7.601270 0.000000 11 C 1.359506 1.319341 2.077347 7.929604 15.447353 12 C 1.316267 2.209357 1.349856 6.802053 14.354610 13 C 3.585428 2.419133 1.436057 4.691700 12.134632 14 C 4.248106 3.324729 2.458303 3.772685 11.363560 15 C 4.201005 3.114720 2.832516 4.675667 12.084325 16 C 3.994356 3.583328 3.363433 5.644355 12.991937 17 C 4.557891 4.119370 4.304075 6.730482 13.848806 18 C 5.293441 4.318708 4.804894 6.978738 13.833284 19 C 5.378746 3.876353 4.385395 6.215344 13.006552 20 C 4.888746 3.251597 3.447360 5.077173 12.143039 21 C 5.694093 4.529556 3.759468 2.379380 9.924227 22 C 6.696928 5.785357 4.852285 1.336964 8.897052 23 C 8.477397 7.952847 6.842224 2.308296 7.768857 24 C 8.853106 7.975487 7.014525 1.345323 6.861285 25 C 10.272877 9.273059 8.373685 2.434918 5.391800 26 C 11.283847 10.435199 9.449753 3.713846 4.832365 27 C 12.601429 11.653213 10.718208 4.854870 3.508382 28 C 12.997933 11.838360 11.028942 5.057804 2.592651 29 C 12.136199 10.831576 10.126465 4.211675 3.513311 30 C 10.764637 9.513651 8.776501 2.827190 4.836248 31 C 14.401750 13.186748 12.410760 6.455792 1.162494 32 H 2.149893 2.097288 3.119655 8.848475 16.319884 33 H 2.146913 3.235463 2.135884 6.634907 14.104195 34 H 3.806167 3.974100 3.484376 5.842658 13.221658 35 H 6.092529 5.210325 5.810184 7.911426 14.526670 36 H 6.192481 4.674577 4.173321 2.554000 9.711336 37 H 9.220858 8.867083 7.700698 3.344754 7.703337 38 H 11.136311 10.489684 9.409429 4.069178 5.635012 39 H 13.411150 12.559074 11.572679 5.821085 3.483982 40 H 12.629044 11.181408 10.587718 4.853620 3.492046 41 H 10.152701 8.767203 8.140250 2.460469 5.659481 42 H 4.209641 2.489698 2.047513 4.774319 11.977487 43 H 4.014557 3.246134 2.081808 4.633893 11.918654 11 12 13 14 15 11 C 0.000000 12 C 2.083616 0.000000 13 C 3.450608 2.517102 0.000000 14 C 4.219668 3.207891 1.546759 0.000000 15 C 3.893664 3.571202 2.533397 1.567929 0.000000 16 C 3.908959 3.622205 3.515990 2.562015 1.397377 17 C 4.253753 4.546181 4.649961 3.840126 2.406712 18 C 4.640802 5.339545 5.047598 4.370743 2.804221 19 C 4.560175 5.234747 4.368341 3.826188 2.379269 20 C 4.197339 4.448115 3.131641 2.580380 1.395789 21 C 5.571165 4.619942 2.515680 1.472359 2.445638 22 C 6.758273 5.522398 3.582507 2.565268 3.646800 23 C 8.800571 7.226742 5.645836 4.742514 5.891303 24 C 8.967215 7.632796 5.695563 4.790871 5.799663 25 C 10.321297 9.058419 7.013803 6.153590 7.067590 26 C 11.439445 10.031860 8.108468 7.290763 8.294589 27 C 12.700182 11.356688 9.349711 8.548439 9.485190 28 C 12.954452 11.796430 9.634298 8.830292 9.620542 29 C 11.983122 10.985989 8.736645 7.922060 8.589886 30 C 10.641854 9.612616 7.397093 6.549164 7.259153 31 C 14.324910 13.205745 11.007983 10.223786 10.971973 32 H 1.081493 3.126806 4.437182 5.164640 4.622752 33 H 3.144396 1.080375 2.851803 3.340313 4.007565 34 H 4.091713 3.367197 3.726888 2.777176 2.174876 35 H 5.401658 6.283453 6.120464 5.455217 3.887605 36 H 5.836605 5.228927 2.943035 2.194296 2.683684 37 H 9.649440 7.964315 6.562044 5.693808 6.855859 38 H 11.417731 9.861744 8.123075 7.335501 8.444707 39 H 13.576754 12.147177 10.219411 9.440620 10.429897 40 H 12.369049 11.528465 9.209645 8.417612 8.950304 41 H 9.924201 9.060477 6.782052 5.930769 6.498859 42 H 3.740828 3.339276 1.088754 2.178441 2.842545 43 H 4.133114 2.795894 1.094144 2.154946 3.472543 16 17 18 19 20 16 C 0.000000 17 C 1.389475 0.000000 18 C 2.432112 1.401874 0.000000 19 C 2.745380 2.362734 1.370223 0.000000 20 C 2.409732 2.762603 2.408827 1.362624 0.000000 21 C 3.581835 4.739147 5.040615 4.283748 3.003817 22 C 4.554171 5.758252 6.180045 5.525189 4.315585 23 C 6.523625 7.756109 8.355589 7.851821 6.703187 24 C 6.626493 7.760809 8.133447 7.466907 6.342292 25 C 7.931003 8.983994 9.237676 8.509213 7.449341 26 C 9.085099 10.181522 10.523836 9.847965 8.771872 27 C 10.306670 11.344359 11.597170 10.878712 9.852233 28 C 10.516814 11.450073 11.536660 10.740243 9.795327 29 C 9.543554 10.405473 10.381351 9.530961 8.634233 30 C 8.213643 9.128965 9.173414 8.342744 7.384735 31 C 11.875713 12.763606 12.789142 11.973555 11.076442 32 H 4.535029 4.569959 4.775762 4.796395 4.709564 33 H 3.994046 5.073524 6.021911 5.961665 5.082649 34 H 1.083873 2.130270 3.399575 3.826980 3.404438 35 H 3.404078 2.155367 1.089336 2.172198 3.405564 36 H 3.977262 4.920151 4.913687 3.931698 2.696770 37 H 7.383816 8.621337 9.298910 8.863862 7.733307 38 H 9.150202 10.316679 10.792278 10.192071 9.073529 39 H 11.209489 12.275615 12.585914 11.899800 10.858248 40 H 9.939848 10.699837 10.537355 9.636150 8.832032 41 H 7.509849 8.349724 8.284343 7.397662 6.485692 42 H 4.036641 4.991891 5.090540 4.166865 2.932638 43 H 4.368890 5.597264 6.095112 5.438250 4.168450 21 22 23 24 25 21 C 0.000000 22 C 1.387468 0.000000 23 C 3.810807 2.437904 0.000000 24 C 3.537274 2.227296 1.393809 0.000000 25 C 4.806284 3.602348 2.545512 1.469755 0.000000 26 C 6.025308 4.732034 3.024318 2.508683 1.401621 27 C 7.221004 5.987747 4.407336 3.778554 2.423522 28 C 7.413949 6.330089 5.215329 4.268665 2.799155 29 C 6.466006 5.540891 4.958639 3.756744 2.422700 30 C 5.101290 4.155732 3.780794 2.477143 1.402234 31 C 8.792493 7.743813 6.620327 5.698799 4.229311 32 H 6.474481 7.713773 9.817423 9.932481 11.262426 33 H 4.667152 5.323986 6.717140 7.300029 8.750659 34 H 3.900262 4.651005 6.330030 6.659535 8.030585 35 H 6.074628 7.178497 9.310377 9.055618 10.101954 36 H 1.084538 2.091956 4.473094 3.875608 4.921276 37 H 4.860111 3.502467 1.082232 2.228517 2.931097 38 H 6.206346 4.846608 2.725050 2.743588 2.164969 39 H 8.159971 6.882079 5.070358 4.658736 3.409885 40 H 6.948694 6.184013 5.904453 4.627848 3.409210 41 H 4.464553 3.757375 4.046111 2.662262 2.146984 42 H 2.704046 3.885082 6.087488 5.899217 7.090290 43 H 2.835154 3.541534 5.259572 5.452350 6.774866 26 27 28 29 30 26 C 0.000000 27 C 1.386549 0.000000 28 C 2.412086 1.401719 0.000000 29 C 2.789656 2.427004 1.401940 0.000000 30 C 2.416572 2.791456 2.413113 1.386300 0.000000 31 C 3.718874 2.451678 1.430158 2.454592 3.721278 32 H 12.416493 13.657025 13.855319 12.835695 11.511530 33 H 9.611596 10.967522 11.525099 10.823580 9.448301 34 H 9.074608 10.352205 10.700518 9.837610 8.485955 35 H 11.392860 12.421965 12.301973 11.121636 9.966014 36 H 6.244136 7.312551 7.302559 6.211359 4.916181 37 H 2.894491 4.224160 5.262717 5.289042 4.297822 38 H 1.086275 2.134202 3.390420 3.875750 3.406940 39 H 2.152405 1.085725 2.156134 3.408602 3.877133 40 H 3.875448 3.408445 2.156057 1.085828 2.151723 41 H 3.394870 3.876563 3.402040 2.151742 1.085221 42 H 8.258789 9.414527 9.558434 8.571248 7.288086 43 H 7.743712 9.007710 9.409671 8.633541 7.307750 31 32 33 34 35 31 C 0.000000 32 H 15.209219 0.000000 33 H 12.947031 4.159170 0.000000 34 H 12.087355 4.805898 3.486582 0.000000 35 H 13.512531 5.358453 6.987161 4.276801 0.000000 36 H 8.617708 6.637649 5.448626 4.532511 5.891543 37 H 6.595032 10.683830 7.349133 7.083737 10.240002 38 H 4.583868 12.431304 9.335485 9.013727 11.695313 39 H 2.668718 14.555661 11.692529 11.189753 13.417402 40 H 2.672818 13.165792 11.453579 10.333911 11.213881 41 H 4.603338 10.744086 9.005897 7.894148 9.055726 42 H 10.882582 4.583292 3.839650 4.479037 6.124703 43 H 10.788583 5.164082 2.785924 4.379477 7.174641 36 37 38 39 40 36 H 0.000000 37 H 5.553079 0.000000 38 H 6.595306 2.242183 0.000000 39 H 8.314631 4.679311 2.462630 0.000000 40 H 6.538737 6.312672 4.961492 4.301241 0.000000 41 H 4.107479 4.772607 4.298493 4.962260 2.489785 42 H 2.717123 7.064938 8.396289 10.330770 8.937717 43 H 3.417874 6.089462 7.655753 9.809501 9.196001 41 42 43 41 H 0.000000 42 H 6.582331 0.000000 43 H 6.826250 1.786835 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): 0.3436233 0.0578090 0.0549612 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 2817.7824838023 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2817.7373712368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3277 3169. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3283 234. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00816 SCF Done: E(RAPFD) = -1753.58334838 A.U. after 19 cycles NFock= 19 Conv=0.82D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03814 -24.76055 -24.76003 -19.23796 -14.46644 Alpha occ. eigenvalues -- -14.40488 -14.39782 -14.38260 -14.36626 -10.32601 Alpha occ. eigenvalues -- -10.31411 -10.30470 -10.29871 -10.29125 -10.28732 Alpha occ. eigenvalues -- -10.27957 -10.27601 -10.27442 -10.27357 -10.26712 Alpha occ. eigenvalues -- -10.26056 -10.25838 -10.25637 -10.25082 -10.24957 Alpha occ. eigenvalues -- -10.24668 -10.24137 -10.23178 -10.22691 -10.21017 Alpha occ. eigenvalues -- -8.05321 -5.99956 -5.99588 -5.99357 -1.24835 Alpha occ. eigenvalues -- -1.24372 -1.11181 -1.09453 -1.02037 -0.93786 Alpha occ. eigenvalues -- -0.93483 -0.90853 -0.89395 -0.87116 -0.85463 Alpha occ. eigenvalues -- -0.85224 -0.82671 -0.79402 -0.79261 -0.76854 Alpha occ. eigenvalues -- -0.76204 -0.73777 -0.68890 -0.67716 -0.65159 Alpha occ. eigenvalues -- -0.65025 -0.63522 -0.62888 -0.61808 -0.60844 Alpha occ. eigenvalues -- -0.59261 -0.58320 -0.56756 -0.55916 -0.55253 Alpha occ. eigenvalues -- -0.54184 -0.53241 -0.51851 -0.51409 -0.50753 Alpha occ. eigenvalues -- -0.49291 -0.48469 -0.47979 -0.47406 -0.47196 Alpha occ. eigenvalues -- -0.46442 -0.45774 -0.45485 -0.44854 -0.44750 Alpha occ. eigenvalues -- -0.44056 -0.43775 -0.43046 -0.42675 -0.42377 Alpha occ. eigenvalues -- -0.41893 -0.40095 -0.39829 -0.38813 -0.38383 Alpha occ. eigenvalues -- -0.38109 -0.37696 -0.37358 -0.36296 -0.35150 Alpha occ. eigenvalues -- -0.34426 -0.33527 -0.33131 -0.32398 -0.31722 Alpha occ. eigenvalues -- -0.30460 -0.29394 -0.29037 -0.27931 -0.27166 Alpha occ. eigenvalues -- -0.26643 -0.24649 -0.19391 Alpha virt. eigenvalues -- -0.15740 -0.07660 -0.02923 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0.56901 0.57486 0.57599 Alpha virt. eigenvalues -- 0.58489 0.58975 0.59334 0.59700 0.60037 Alpha virt. eigenvalues -- 0.60850 0.61280 0.62077 0.62318 0.62699 Alpha virt. eigenvalues -- 0.63788 0.64205 0.65032 0.65734 0.66242 Alpha virt. eigenvalues -- 0.66391 0.66773 0.66832 0.67394 0.68204 Alpha virt. eigenvalues -- 0.70390 0.70499 0.71179 0.71367 0.72359 Alpha virt. eigenvalues -- 0.72527 0.72728 0.73708 0.74956 0.75821 Alpha virt. eigenvalues -- 0.76585 0.77140 0.77300 0.77680 0.78558 Alpha virt. eigenvalues -- 0.78569 0.78964 0.79836 0.79953 0.80836 Alpha virt. eigenvalues -- 0.82207 0.82405 0.82921 0.83311 0.83941 Alpha virt. eigenvalues -- 0.84186 0.84658 0.85647 0.86114 0.86544 Alpha virt. eigenvalues -- 0.86833 0.87629 0.88212 0.88384 0.88893 Alpha virt. eigenvalues -- 0.89728 0.89944 0.90641 0.91175 0.92595 Alpha virt. eigenvalues -- 0.92711 0.93591 0.94392 0.95059 0.96122 Alpha virt. eigenvalues -- 0.97369 0.98658 0.98842 1.00243 1.01279 Alpha virt. eigenvalues -- 1.01806 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-0.000742 0.000073 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017648 4 O 0.000000 0.000000 0.004572 0.008734 -0.000000 0.002664 5 H 0.000000 0.000000 -0.000166 0.000216 -0.000000 -0.000029 6 N 0.000000 -0.041697 -0.030050 0.000113 0.000000 -0.000000 7 N 0.000000 -0.048391 0.003012 -0.000082 -0.000002 -0.000011 8 N 0.000000 0.005523 -0.042150 0.000047 -0.000000 0.000043 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000882 10 N 0.885152 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404434 0.005667 -0.000047 0.000001 -0.000000 12 C 0.000000 0.006067 0.391243 0.001305 -0.000000 -0.000005 13 C 0.000000 -0.000137 0.002115 -0.000783 0.000001 -0.001298 14 C 0.000000 0.000001 -0.000399 -0.009139 0.000012 -0.024151 15 C -0.000000 -0.000001 0.000126 -0.043466 0.000486 -0.008541 16 C -0.000000 0.000005 0.000058 0.360500 0.005113 -0.000230 17 C 0.000000 0.000011 -0.000000 -0.017301 -0.043279 0.000008 18 C -0.000000 0.000011 0.000000 0.005975 0.367260 -0.000016 19 C 0.000000 0.000003 0.000000 0.000090 -0.031397 0.000193 20 C 0.000000 0.000001 -0.000007 0.003359 0.002777 0.000236 21 C -0.000000 -0.000000 0.000039 0.000573 0.000002 0.351222 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.027183 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000048 24 C -0.000002 0.000000 -0.000000 -0.000000 0.000000 0.000427 25 C 0.001082 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005147 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041178 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.244784 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041176 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004735 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.670093 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.511242 -0.000108 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000108 0.479322 0.000118 0.000000 -0.000001 34 H -0.000000 0.000000 0.000118 0.531180 -0.000128 -0.000025 35 H 0.000000 0.000000 0.000000 -0.000128 0.540638 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000025 0.000000 0.473717 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000197 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.005254 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005434 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000173 -0.000000 -0.000000 0.000000 -0.000000 0.000077 42 H 0.000000 -0.000020 -0.000094 -0.000003 -0.000000 0.000476 43 H 0.000000 0.000005 0.001018 -0.000011 -0.000000 0.000060 37 38 39 40 41 42 1 S -0.026806 -0.000005 -0.000000 -0.000000 0.000093 -0.000019 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 0.011133 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002859 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000205 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000183 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004396 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029854 9 N 0.003832 0.000015 0.000001 -0.000004 0.015614 0.000002 10 N 0.000000 -0.000000 0.000545 0.000517 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000082 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003969 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.376296 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.030511 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005973 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000071 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000076 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001087 21 C -0.000077 0.000000 0.000000 -0.000000 -0.000035 -0.000755 22 C 0.002465 -0.000003 -0.000000 0.000000 -0.000318 0.000162 23 C 0.361049 0.004435 0.000004 0.000001 0.000582 0.000000 24 C -0.007122 -0.010084 -0.000164 -0.000158 -0.011202 0.000000 25 C -0.004591 -0.035567 0.002580 0.002739 -0.038892 0.000000 26 C 0.002389 0.373232 -0.027585 0.000476 0.004338 0.000000 27 C 0.000067 -0.030084 0.379499 0.003869 0.000441 -0.000000 28 C 0.000001 0.003296 -0.038236 -0.039219 0.003352 0.000000 29 C 0.000001 0.000504 0.003792 0.380230 -0.032289 0.000000 30 C -0.000173 0.004333 0.000532 -0.027644 0.377482 -0.000000 31 C 0.000000 -0.000197 -0.005254 -0.005434 -0.000173 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000094 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000077 0.000476 37 H 0.447833 0.002324 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002324 0.532673 -0.004100 0.000014 -0.000129 0.000000 39 H -0.000002 -0.004100 0.512838 -0.000129 0.000014 0.000000 40 H 0.000000 0.000014 -0.000129 0.513010 -0.003944 0.000000 41 H -0.000009 -0.000129 0.000014 -0.003944 0.511182 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.487744 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016899 43 1 S 0.000949 2 F -0.000000 3 F 0.000129 4 O -0.001515 5 H -0.000279 6 N 0.000076 7 N 0.002693 8 N -0.035634 9 N -0.000018 10 N 0.000000 11 C -0.000254 12 C -0.000648 13 C 0.385296 14 C -0.039783 15 C 0.005942 16 C 0.000040 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000016 21 C -0.002043 22 C 0.001032 23 C -0.000001 24 C -0.000001 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 0.000005 33 H 0.001018 34 H -0.000011 35 H -0.000000 36 H 0.000060 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016899 43 H 0.506719 Mulliken charges: 1 1 S 0.394286 2 F -0.296180 3 F -0.305026 4 O -0.563983 5 H 0.353199 6 N -0.508659 7 N -0.279508 8 N -0.297981 9 N -0.500718 10 N -0.521024 11 C 0.189488 12 C 0.281767 13 C -0.074427 14 C 0.147526 15 C -0.022552 16 C -0.223514 17 C 0.348557 18 C -0.221106 19 C -0.155951 20 C 0.325697 21 C -0.086772 22 C 0.050529 23 C -0.364034 24 C 0.288266 25 C 0.054121 26 C -0.152454 27 C -0.115179 28 C 0.048838 29 C -0.109916 30 C -0.134785 31 C 0.282421 32 H 0.163050 33 H 0.185660 34 H 0.159594 35 H 0.158449 36 H 0.209562 37 H 0.218819 38 H 0.159344 39 H 0.175666 40 H 0.175674 41 H 0.173816 42 H 0.196323 43 H 0.193114 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.394286 2 F -0.296180 3 F -0.305026 4 O -0.210784 6 N -0.508659 7 N -0.279508 8 N -0.297981 9 N -0.500718 10 N -0.521024 11 C 0.352538 12 C 0.467427 13 C 0.315010 14 C 0.147526 15 C -0.022552 16 C -0.063920 17 C 0.348557 18 C -0.062657 19 C -0.155951 20 C 0.325697 21 C 0.122790 22 C 0.050529 23 C -0.145215 24 C 0.288266 25 C 0.054121 26 C 0.006890 27 C 0.060487 28 C 0.048838 29 C 0.065758 30 C 0.039032 31 C 0.282421 Electronic spatial extent (au): = 101925.6315 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2421 Y= -8.0023 Z= 4.4249 Tot= 9.1474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.9568 YY= -293.2440 ZZ= -201.9992 XY= -9.7523 XZ= 34.7116 YZ= -43.8909 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.4432 YY= -67.8440 ZZ= 23.4008 XY= -9.7523 XZ= 34.7116 YZ= -43.8909 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1135.6514 YYY= -5360.9933 ZZZ= -5314.2496 XYY= -540.9521 XXY= -1392.9731 XXZ= -1159.6112 XZZ= 32.1733 YZZ= -2408.7843 YYZ= -2045.7319 XYZ= 167.9555 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7370.5761 YYYY= -77494.0862 ZZZZ= -111412.3767 XXXY= -8330.3368 XXXZ= -5457.5904 YYYX= -10337.4797 YYYZ= -37551.9708 ZZZX= -1135.3258 ZZZY= -52435.6219 XXYY= -12349.7276 XXZZ= -12551.3338 YYZZ= -36167.5353 XXYZ= -9068.5150 YYXZ= -1193.9717 ZZXY= -287.2034 N-N= 2.817737371237D+03 E-N=-9.740782299345D+03 KE= 1.741045302574D+03 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001127639 0.001291053 0.003444827 2 9 -0.001274540 -0.002164401 -0.002383866 3 9 0.002105892 0.002235535 0.001919624 4 8 -0.002921846 0.001625722 -0.000142284 5 1 0.002925766 -0.000648028 -0.000185779 6 7 0.000123649 0.001201069 -0.001731214 7 7 0.000329232 -0.001646695 -0.000421421 8 7 -0.000794139 -0.001403876 -0.001542187 9 7 -0.000273400 0.000454546 0.001737352 10 7 -0.000200385 0.000296099 0.000703241 11 6 0.000358502 0.001627932 -0.002737862 12 6 -0.000399970 -0.000123971 0.004681078 13 6 0.001117766 0.000431132 0.002931503 14 6 -0.001377977 -0.003849775 -0.000963762 15 6 0.001682204 0.000606520 0.001926678 16 6 0.000582015 -0.001176442 -0.001232073 17 6 0.000737301 0.002812920 0.002652712 18 6 -0.001116904 -0.004377910 -0.000169205 19 6 0.002266341 0.009838664 0.001768200 20 6 -0.004838999 -0.006575753 -0.004829951 21 6 0.000186186 0.000374290 0.001179111 22 6 0.000346125 -0.002482866 -0.001461564 23 6 0.001285944 -0.002589168 -0.004087307 24 6 0.000008680 0.003726590 -0.000594520 25 6 -0.000298610 0.000299123 0.000583842 26 6 0.000470164 -0.001570202 -0.000267299 27 6 -0.000133430 -0.000672048 0.001338742 28 6 0.000314516 -0.000545590 -0.000993055 29 6 -0.000339573 0.001886740 0.000130487 30 6 0.000016477 0.000344762 -0.000212274 31 6 0.000326534 -0.000391525 -0.001203188 32 1 0.000049666 0.000032827 0.000025125 33 1 0.000044650 0.000579334 0.000233116 34 1 -0.000353966 0.000188187 0.000869410 35 1 0.000213703 -0.000020328 -0.000322964 36 1 0.000219383 -0.000031655 0.000142846 37 1 0.000300032 -0.000025163 -0.000353241 38 1 -0.000331859 0.000577096 0.000364340 39 1 0.000145199 -0.000104366 -0.000652891 40 1 0.000143111 -0.000325784 -0.000449014 41 1 -0.000279596 0.000178842 0.000621891 42 1 0.000109870 -0.000556580 0.000249241 43 1 -0.000346074 0.000673146 -0.000566445 ------------------------------------------------------------------- Cartesian Forces: Max 0.009838664 RMS 0.001855889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005782775 RMS 0.000986193 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01132 0.01166 0.01215 Eigenvalues --- 0.01388 0.01486 0.01506 0.01570 0.01690 Eigenvalues --- 0.01690 0.01787 0.01789 0.01831 0.01930 Eigenvalues --- 0.02031 0.02064 0.02065 0.02125 0.02130 Eigenvalues --- 0.02133 0.02153 0.02167 0.02167 0.02180 Eigenvalues --- 0.02197 0.02197 0.02200 0.02247 0.02250 Eigenvalues --- 0.02255 0.02313 0.02321 0.02454 0.02461 Eigenvalues --- 0.02515 0.02550 0.04490 0.05531 0.05753 Eigenvalues --- 0.06913 0.07538 0.09237 0.12665 0.15933 Eigenvalues --- 0.15967 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16888 0.17742 0.22000 0.22000 0.22034 Eigenvalues --- 0.22968 0.23128 0.23305 0.23471 0.23658 Eigenvalues --- 0.23908 0.24000 0.24644 0.24808 0.24946 Eigenvalues --- 0.24962 0.24967 0.24976 0.24993 0.24997 Eigenvalues --- 0.25000 0.25000 0.26181 0.27180 0.27928 Eigenvalues --- 0.34338 0.34890 0.34903 0.34957 0.35247 Eigenvalues --- 0.35299 0.35311 0.35371 0.35452 0.35459 Eigenvalues --- 0.35530 0.35726 0.35770 0.35815 0.35949 Eigenvalues --- 0.40131 0.40967 0.41565 0.42282 0.42343 Eigenvalues --- 0.43139 0.43993 0.44583 0.45295 0.45327 Eigenvalues --- 0.45819 0.46524 0.46701 0.46726 0.47762 Eigenvalues --- 0.47947 0.49834 0.51570 0.51685 0.53139 Eigenvalues --- 0.53369 0.53890 0.54000 0.55943 0.56883 Eigenvalues --- 0.58602 0.62132 1.26176 RFO step: Lambda=-8.52552598D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03463436 RMS(Int)= 0.00039171 Iteration 2 RMS(Cart)= 0.00066025 RMS(Int)= 0.00001186 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37091 -0.00128 0.00000 -0.00470 -0.00470 3.36621 R2 3.21406 -0.00386 0.00000 -0.01089 -0.01090 3.20316 R3 2.53496 0.00340 0.00000 0.00596 0.00596 2.54092 R4 2.56825 0.00358 0.00000 0.00672 0.00672 2.57497 R5 1.83310 -0.00279 0.00000 -0.00522 -0.00522 1.82789 R6 2.67499 -0.00094 0.00000 -0.00218 -0.00218 2.67281 R7 2.56909 0.00024 0.00000 0.00081 0.00081 2.56991 R8 2.48738 0.00345 0.00000 0.00561 0.00561 2.49299 R9 2.55502 0.00099 0.00000 0.00149 0.00150 2.55652 R10 2.49319 0.00027 0.00000 0.00051 0.00051 2.49370 R11 2.55086 -0.00235 0.00000 -0.00452 -0.00452 2.54634 R12 2.71375 0.00134 0.00000 0.00333 0.00333 2.71709 R13 2.52650 0.00102 0.00000 0.00183 0.00184 2.52833 R14 2.54229 -0.00178 0.00000 -0.00310 -0.00310 2.53920 R15 2.19679 0.00079 0.00000 0.00062 0.00062 2.19742 R16 2.04373 -0.00000 0.00000 -0.00001 -0.00001 2.04372 R17 2.04161 -0.00040 0.00000 -0.00111 -0.00111 2.04050 R18 2.92295 0.00043 0.00000 0.00153 0.00153 2.92448 R19 2.05745 -0.00045 0.00000 -0.00128 -0.00128 2.05617 R20 2.06763 -0.00093 0.00000 -0.00270 -0.00270 2.06493 R21 2.96296 0.00055 0.00000 0.00211 0.00211 2.96507 R22 2.78235 0.00003 0.00000 0.00010 0.00010 2.78245 R23 2.64066 -0.00055 0.00000 -0.00143 -0.00144 2.63921 R24 2.63766 0.00074 0.00000 0.00164 0.00164 2.63930 R25 2.62573 -0.00016 0.00000 -0.00061 -0.00062 2.62511 R26 2.04822 -0.00022 0.00000 -0.00061 -0.00061 2.04761 R27 2.64916 0.00038 0.00000 0.00079 0.00079 2.64995 R28 2.58935 0.00386 0.00000 0.00778 0.00779 2.59714 R29 2.05855 0.00007 0.00000 0.00019 0.00019 2.05874 R30 2.57499 0.00155 0.00000 0.00320 0.00321 2.57819 R31 2.62193 -0.00137 0.00000 -0.00287 -0.00287 2.61906 R32 2.04948 -0.00001 0.00000 -0.00004 -0.00004 2.04944 R33 2.63392 0.00272 0.00000 0.00580 0.00580 2.63972 R34 2.04512 -0.00023 0.00000 -0.00064 -0.00064 2.04449 R35 2.77743 0.00000 0.00000 0.00001 0.00001 2.77744 R36 2.64868 0.00046 0.00000 0.00101 0.00101 2.64969 R37 2.64984 0.00071 0.00000 0.00155 0.00155 2.65139 R38 2.62020 -0.00037 0.00000 -0.00075 -0.00075 2.61945 R39 2.05276 -0.00067 0.00000 -0.00190 -0.00190 2.05087 R40 2.64887 0.00053 0.00000 0.00118 0.00118 2.65004 R41 2.05172 -0.00046 0.00000 -0.00129 -0.00129 2.05043 R42 2.64928 0.00044 0.00000 0.00097 0.00097 2.65026 R43 2.70261 -0.00052 0.00000 -0.00126 -0.00126 2.70135 R44 2.61973 -0.00066 0.00000 -0.00139 -0.00139 2.61834 R45 2.05192 -0.00040 0.00000 -0.00113 -0.00113 2.05078 R46 2.05077 -0.00040 0.00000 -0.00112 -0.00112 2.04965 A1 1.54915 0.00003 0.00000 -0.00038 -0.00041 1.54874 A2 1.88409 0.00201 0.00000 0.01251 0.01251 1.89661 A3 1.78496 0.00088 0.00000 0.00518 0.00518 1.79014 A4 1.78164 0.00176 0.00000 0.00641 0.00642 1.78805 A5 1.91481 -0.00013 0.00000 -0.00104 -0.00105 1.91376 A6 2.10043 0.00150 0.00000 0.00697 0.00696 2.10739 A7 2.25533 -0.00134 0.00000 -0.00446 -0.00448 2.25085 A8 1.95954 -0.00114 0.00000 -0.00412 -0.00412 1.95542 A9 2.01589 -0.00203 0.00000 -0.00824 -0.00824 2.00765 A10 2.14781 0.00106 0.00000 0.00438 0.00437 2.15218 A11 2.11945 0.00097 0.00000 0.00386 0.00386 2.12331 A12 1.92729 -0.00048 0.00000 -0.00228 -0.00228 1.92502 A13 2.21561 0.00073 0.00000 0.00418 0.00418 2.21980 A14 2.14028 -0.00025 0.00000 -0.00191 -0.00191 2.13837 A15 1.93647 -0.00071 0.00000 -0.00295 -0.00296 1.93351 A16 1.87769 0.00040 0.00000 0.00494 0.00494 1.88263 A17 1.91977 0.00005 0.00000 -0.00276 -0.00277 1.91700 A18 1.92486 0.00042 0.00000 0.00466 0.00466 1.92952 A19 1.88751 0.00011 0.00000 -0.00179 -0.00180 1.88571 A20 1.91780 -0.00026 0.00000 -0.00213 -0.00213 1.91567 A21 1.82760 -0.00018 0.00000 -0.00106 -0.00105 1.82655 A22 1.94367 -0.00010 0.00000 0.00317 0.00317 1.94683 A23 1.95536 0.00080 0.00000 0.00608 0.00607 1.96143 A24 1.89981 0.00074 0.00000 0.00278 0.00277 1.90258 A25 1.96952 -0.00114 0.00000 -0.00992 -0.00992 1.95960 A26 1.86863 -0.00011 0.00000 -0.00102 -0.00103 1.86760 A27 2.08438 -0.00103 0.00000 -0.00360 -0.00360 2.08077 A28 2.11116 0.00174 0.00000 0.00748 0.00748 2.11864 A29 2.08127 -0.00070 0.00000 -0.00322 -0.00323 2.07804 A30 2.08471 -0.00057 0.00000 -0.00373 -0.00378 2.08093 A31 2.12830 -0.00021 0.00000 -0.00065 -0.00069 2.12761 A32 2.06648 0.00081 0.00000 0.00572 0.00568 2.07216 A33 2.07372 -0.00105 0.00000 -0.00350 -0.00353 2.07019 A34 2.09189 0.00013 0.00000 0.00121 0.00118 2.09306 A35 2.11569 0.00094 0.00000 0.00312 0.00309 2.11878 A36 2.04076 0.00203 0.00000 0.00951 0.00950 2.05026 A37 2.08181 -0.00107 0.00000 -0.00470 -0.00475 2.07706 A38 2.15814 -0.00093 0.00000 -0.00381 -0.00386 2.15428 A39 2.15778 -0.00578 0.00000 -0.02211 -0.02206 2.13572 A40 2.07637 -0.00132 0.00000 -0.00538 -0.00539 2.07098 A41 2.12443 -0.00277 0.00000 -0.01114 -0.01115 2.11328 A42 2.08049 0.00410 0.00000 0.01669 0.01671 2.09720 A43 2.22544 0.00013 0.00000 0.00062 0.00061 2.22605 A44 2.04942 0.00001 0.00000 0.00023 0.00022 2.04964 A45 2.00827 -0.00015 0.00000 -0.00076 -0.00078 2.00749 A46 1.96521 0.00087 0.00000 0.00344 0.00343 1.96863 A47 2.19297 0.00025 0.00000 0.00088 0.00087 2.19384 A48 2.12388 -0.00113 0.00000 -0.00467 -0.00468 2.11920 A49 1.94637 0.00049 0.00000 0.00198 0.00196 1.94833 A50 2.10467 -0.00061 0.00000 -0.00329 -0.00328 2.10139 A51 2.23192 0.00012 0.00000 0.00124 0.00125 2.23317 A52 2.00440 -0.00025 0.00000 -0.00085 -0.00086 2.00354 A53 2.08899 0.00070 0.00000 0.00277 0.00277 2.09176 A54 2.18965 -0.00045 0.00000 -0.00184 -0.00184 2.18782 A55 2.12515 -0.00094 0.00000 -0.00381 -0.00381 2.12134 A56 2.08013 0.00020 0.00000 0.00074 0.00074 2.08087 A57 2.07791 0.00074 0.00000 0.00307 0.00307 2.08098 A58 2.10721 -0.00049 0.00000 -0.00199 -0.00199 2.10523 A59 2.10200 0.00059 0.00000 0.00314 0.00314 2.10514 A60 2.07387 -0.00010 0.00000 -0.00113 -0.00113 2.07274 A61 2.09062 -0.00053 0.00000 -0.00216 -0.00216 2.08846 A62 2.10444 -0.00025 0.00000 -0.00211 -0.00211 2.10233 A63 2.08811 0.00078 0.00000 0.00427 0.00427 2.09238 A64 2.09292 0.00121 0.00000 0.00502 0.00502 2.09793 A65 2.09321 -0.00045 0.00000 -0.00190 -0.00191 2.09130 A66 2.09706 -0.00076 0.00000 -0.00311 -0.00311 2.09395 A67 2.09212 -0.00085 0.00000 -0.00369 -0.00369 2.08843 A68 2.08753 0.00084 0.00000 0.00445 0.00445 2.09198 A69 2.10354 0.00000 0.00000 -0.00076 -0.00076 2.10278 A70 2.10556 -0.00008 0.00000 -0.00024 -0.00024 2.10532 A71 2.07322 0.00063 0.00000 0.00377 0.00377 2.07698 A72 2.10441 -0.00055 0.00000 -0.00353 -0.00353 2.10088 A73 3.13997 0.00005 0.00000 0.00292 0.00292 3.14288 A74 3.14094 0.00001 0.00000 0.00071 0.00071 3.14165 D1 -0.00450 -0.00011 0.00000 -0.00819 -0.00820 -0.01270 D2 3.08642 -0.00029 0.00000 -0.01628 -0.01631 3.07011 D3 -0.00418 0.00016 0.00000 0.01042 0.01040 0.00623 D4 3.11641 0.00014 0.00000 0.00699 0.00699 3.12340 D5 -2.89686 -0.00049 0.00000 0.00169 0.00169 -2.89517 D6 -0.84645 0.00023 0.00000 0.00596 0.00595 -0.84050 D7 1.24592 0.00056 0.00000 0.01101 0.01103 1.25694 D8 0.00481 -0.00008 0.00000 -0.00201 -0.00200 0.00281 D9 3.13773 -0.00006 0.00000 -0.00242 -0.00242 3.13532 D10 -0.01436 0.00005 0.00000 0.00225 0.00225 -0.01211 D11 3.12724 0.00013 0.00000 0.00425 0.00425 3.13149 D12 -0.01512 -0.00003 0.00000 0.00056 0.00056 -0.01456 D13 -3.00181 -0.00001 0.00000 -0.00788 -0.00791 -3.00972 D14 0.00641 0.00005 0.00000 0.00089 0.00089 0.00729 D15 -3.12667 0.00003 0.00000 0.00129 0.00129 -3.12538 D16 0.01961 -0.00004 0.00000 -0.00198 -0.00197 0.01764 D17 -3.12199 -0.00012 0.00000 -0.00388 -0.00386 -3.12585 D18 2.98848 0.00028 0.00000 0.00879 0.00877 2.99724 D19 -0.15312 0.00021 0.00000 0.00689 0.00688 -0.14624 D20 1.70919 0.00044 0.00000 0.02078 0.02079 1.72997 D21 -0.39772 0.00010 0.00000 0.01369 0.01370 -0.38402 D22 -2.48628 0.00016 0.00000 0.01489 0.01490 -2.47138 D23 -1.24381 0.00026 0.00000 0.00985 0.00984 -1.23397 D24 2.93247 -0.00008 0.00000 0.00276 0.00275 2.93523 D25 0.84391 -0.00002 0.00000 0.00395 0.00395 0.84787 D26 0.01224 0.00003 0.00000 0.00351 0.00350 0.01574 D27 -3.08096 0.00017 0.00000 0.01107 0.01105 -3.06991 D28 -0.01589 0.00011 0.00000 0.00476 0.00475 -0.01114 D29 -3.14001 0.00003 0.00000 -0.00050 -0.00051 -3.14053 D30 1.21008 -0.00025 0.00000 -0.01039 -0.01040 1.19968 D31 -0.87011 -0.00039 0.00000 -0.01489 -0.01489 -0.88500 D32 -2.94192 -0.00004 0.00000 -0.00932 -0.00931 -2.95123 D33 -2.99434 0.00006 0.00000 -0.00311 -0.00311 -2.99745 D34 1.20866 -0.00008 0.00000 -0.00761 -0.00761 1.20106 D35 -0.86315 0.00027 0.00000 -0.00204 -0.00203 -0.86518 D36 -0.89683 0.00006 0.00000 -0.00405 -0.00406 -0.90089 D37 -2.97701 -0.00009 0.00000 -0.00855 -0.00855 -2.98556 D38 1.23436 0.00026 0.00000 -0.00298 -0.00298 1.23138 D39 -0.10604 0.00042 0.00000 0.05580 0.05580 -0.05024 D40 -3.12554 0.00036 0.00000 0.04967 0.04966 -3.07588 D41 1.90012 0.00058 0.00000 0.05794 0.05795 1.95807 D42 -1.11938 0.00052 0.00000 0.05181 0.05181 -1.06757 D43 -2.24901 -0.00043 0.00000 0.04698 0.04699 -2.20202 D44 1.01468 -0.00050 0.00000 0.04086 0.04085 1.05553 D45 0.13601 -0.00014 0.00000 0.00358 0.00357 0.13958 D46 -2.99437 -0.00032 0.00000 -0.00719 -0.00720 -3.00157 D47 -1.92161 0.00032 0.00000 0.00748 0.00750 -1.91411 D48 1.23120 0.00014 0.00000 -0.00328 -0.00327 1.22793 D49 2.27169 0.00015 0.00000 0.01061 0.01061 2.28230 D50 -0.85868 -0.00002 0.00000 -0.00015 -0.00016 -0.85885 D51 -3.04901 -0.00023 0.00000 -0.00928 -0.00927 -3.05828 D52 -0.00113 0.00019 0.00000 0.00787 0.00787 0.00674 D53 -0.02740 0.00001 0.00000 -0.00250 -0.00251 -0.02992 D54 3.02048 0.00042 0.00000 0.01465 0.01462 3.03510 D55 0.02682 0.00004 0.00000 0.00319 0.00318 0.03000 D56 3.10343 0.00010 0.00000 0.00566 0.00565 3.10908 D57 -2.99289 -0.00000 0.00000 -0.00290 -0.00292 -2.99581 D58 0.08372 0.00006 0.00000 -0.00043 -0.00045 0.08327 D59 -3.14112 -0.00022 0.00000 -0.01011 -0.01007 3.13199 D60 -0.06561 0.00014 0.00000 0.00444 0.00445 -0.06116 D61 0.09087 -0.00057 0.00000 -0.02633 -0.02634 0.06453 D62 -3.11681 -0.00021 0.00000 -0.01178 -0.01181 -3.12862 D63 -3.10942 0.00034 0.00000 0.01296 0.01298 -3.09644 D64 0.10506 -0.00003 0.00000 -0.00140 -0.00139 0.10367 D65 0.09894 0.00002 0.00000 -0.00156 -0.00156 0.09738 D66 -2.96977 -0.00036 0.00000 -0.01592 -0.01593 -2.98569 D67 -0.04129 -0.00005 0.00000 -0.00202 -0.00202 -0.04331 D68 3.02393 0.00034 0.00000 0.01302 0.01303 3.03696 D69 3.02533 0.00018 0.00000 0.00591 0.00589 3.03122 D70 -0.04942 0.00005 0.00000 0.00311 0.00310 -0.04632 D71 0.07487 0.00003 0.00000 0.00088 0.00088 0.07575 D72 -3.12170 -0.00011 0.00000 -0.00766 -0.00766 -3.12936 D73 -3.07771 0.00020 0.00000 0.01143 0.01143 -3.06628 D74 0.00890 0.00006 0.00000 0.00289 0.00289 0.01180 D75 0.01232 -0.00017 0.00000 -0.01107 -0.01108 0.00124 D76 3.13528 -0.00008 0.00000 -0.00541 -0.00543 3.12985 D77 -3.10637 -0.00014 0.00000 -0.00727 -0.00727 -3.11364 D78 0.01659 -0.00005 0.00000 -0.00161 -0.00162 0.01497 D79 -2.97560 0.00004 0.00000 0.00317 0.00318 -2.97242 D80 0.16421 0.00005 0.00000 0.00347 0.00347 0.16768 D81 0.18545 -0.00004 0.00000 -0.00270 -0.00270 0.18275 D82 -2.95792 -0.00004 0.00000 -0.00241 -0.00241 -2.96033 D83 -3.13531 -0.00003 0.00000 -0.00127 -0.00127 -3.13657 D84 0.02230 -0.00007 0.00000 -0.00316 -0.00316 0.01914 D85 0.00806 -0.00003 0.00000 -0.00156 -0.00155 0.00651 D86 -3.11752 -0.00007 0.00000 -0.00344 -0.00345 -3.12096 D87 3.13561 0.00003 0.00000 0.00148 0.00148 3.13710 D88 -0.00536 0.00006 0.00000 0.00273 0.00273 -0.00263 D89 -0.00771 0.00004 0.00000 0.00176 0.00176 -0.00595 D90 3.13450 0.00007 0.00000 0.00300 0.00301 3.13751 D91 -0.00262 0.00001 0.00000 0.00026 0.00026 -0.00237 D92 -3.13872 -0.00001 0.00000 -0.00048 -0.00048 -3.13920 D93 3.12321 0.00005 0.00000 0.00215 0.00215 3.12536 D94 -0.01289 0.00003 0.00000 0.00141 0.00141 -0.01147 D95 -0.00327 0.00002 0.00000 0.00086 0.00086 -0.00241 D96 3.14127 -0.00000 0.00000 -0.00020 -0.00020 3.14107 D97 3.13288 0.00003 0.00000 0.00157 0.00158 3.13445 D98 -0.00577 0.00001 0.00000 0.00052 0.00052 -0.00525 D99 0.00361 -0.00001 0.00000 -0.00066 -0.00066 0.00296 D100 -3.13910 -0.00003 0.00000 -0.00158 -0.00158 -3.14068 D101 -3.14093 0.00001 0.00000 0.00041 0.00041 -3.14053 D102 -0.00047 -0.00001 0.00000 -0.00051 -0.00051 -0.00098 D103 0.00193 -0.00002 0.00000 -0.00067 -0.00067 0.00126 D104 -3.14029 -0.00004 0.00000 -0.00193 -0.00193 3.14096 D105 -3.13853 0.00000 0.00000 0.00025 0.00025 -3.13827 D106 0.00244 -0.00002 0.00000 -0.00101 -0.00101 0.00143 Item Value Threshold Converged? Maximum Force 0.005783 0.000002 NO RMS Force 0.000986 0.000001 NO Maximum Displacement 0.166814 0.000006 NO RMS Displacement 0.034826 0.000004 NO Predicted change in Energy=-4.363163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.194426 5.322448 7.765718 2 9 0 -0.125597 7.408372 1.323726 3 9 0 3.076945 10.142334 4.788441 4 8 0 2.694399 5.909058 5.071014 5 1 0 1.741684 5.745808 5.034884 6 7 0 4.804651 6.202519 1.540449 7 7 0 4.802179 8.209758 2.579844 8 7 0 4.685883 7.207374 3.480903 9 7 0 1.872100 7.704786 8.780834 10 7 0 -0.103914 9.164922 15.971539 11 6 0 4.875188 7.556567 1.435561 12 6 0 4.676353 6.021635 2.840911 13 6 0 4.414768 7.490354 4.864285 14 6 0 2.911159 7.302585 5.178717 15 6 0 2.065208 8.100426 4.125283 16 6 0 1.283994 7.397922 3.205110 17 6 0 0.614005 8.098116 2.209833 18 6 0 0.646975 9.498885 2.153438 19 6 0 1.461619 10.150411 3.048253 20 6 0 2.181213 9.486460 3.998371 21 6 0 2.549117 7.825308 6.506753 22 6 0 2.193369 7.098752 7.632102 23 6 0 1.774246 5.482617 9.400023 24 6 0 1.645100 6.823551 9.769462 25 6 0 1.277146 7.305099 11.108458 26 6 0 1.227805 6.440318 12.211072 27 6 0 0.872564 6.913897 13.464447 28 6 0 0.562474 8.271330 13.631128 29 6 0 0.614108 9.146411 12.536391 30 6 0 0.969792 8.662273 11.287837 31 6 0 0.195067 8.763323 14.922020 32 1 0 4.991240 8.074027 0.493018 33 1 0 4.577176 5.081325 3.362371 34 1 0 1.239351 6.315302 3.200395 35 1 0 -0.006464 10.014835 1.450811 36 1 0 2.555552 8.901732 6.638842 37 1 0 1.617538 4.605385 10.013540 38 1 0 1.479687 5.390360 12.101709 39 1 0 0.837398 6.242750 14.316294 40 1 0 0.373860 10.196009 12.671837 41 1 0 1.012860 9.328647 10.433140 42 1 0 4.721169 8.515587 5.061580 43 1 0 4.981601 6.806422 5.500654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157712 0.000000 3 F 5.733613 5.452987 0.000000 4 O 2.802769 4.923665 4.259908 0.000000 5 H 2.800297 4.474768 4.601424 0.967276 0.000000 6 N 6.807479 5.080196 5.390414 4.123612 4.669200 7 N 6.483072 5.148108 3.404289 3.992729 4.633023 8 N 5.302824 5.276756 3.593373 2.860085 3.635841 9 N 2.609576 7.725744 4.830373 4.202806 4.229273 10 N 9.347858 14.752774 11.667685 11.715487 11.606334 11 C 7.228324 5.004230 4.600182 4.548258 5.104197 12 C 5.559007 5.223372 4.830232 2.985662 3.674491 13 C 4.248299 5.758228 2.971283 2.345827 3.196549 14 C 3.335750 4.908567 2.871233 1.414391 1.952413 15 C 4.581116 3.623159 2.373348 2.468275 2.544852 16 C 5.092704 2.350885 3.640523 2.772644 2.507396 17 C 6.408582 1.344597 4.110246 4.160092 3.845247 18 C 7.164839 2.378137 3.641705 5.058760 4.856615 19 C 6.789750 3.607219 2.374362 4.858022 4.840007 20 C 5.615342 4.097993 1.362614 3.769844 3.906408 21 C 2.824023 5.847366 2.932544 2.398846 2.672577 22 C 1.781323 6.728229 4.257994 2.868026 2.963110 23 C 1.695038 8.517306 6.684062 4.446217 4.373187 24 C 2.563213 8.649152 6.154273 4.900280 4.856654 25 C 3.993271 9.885309 7.157640 6.356750 6.287726 26 C 4.684566 11.013769 8.498217 7.308458 7.228007 27 C 6.062634 12.191716 9.516049 8.647456 8.554375 28 C 6.764776 12.356790 9.381702 9.132413 9.036825 29 C 6.315015 11.370655 8.190737 8.398804 8.313131 30 C 5.005944 10.102260 6.990911 7.014510 6.942695 31 C 8.188389 13.669394 10.625269 10.556316 10.452411 32 H 8.263505 5.226394 5.137419 5.560631 6.050518 33 H 5.012495 5.629146 5.467923 2.673847 3.358401 34 H 4.768659 2.565106 4.532639 2.404457 1.985450 35 H 8.169484 2.612277 4.545706 6.103927 5.841763 36 H 3.769819 6.137518 2.287997 3.381340 3.632481 37 H 2.428926 9.295596 7.751732 5.223768 5.109109 38 H 4.395029 11.082158 8.866588 7.153687 7.080608 39 H 6.752668 13.080247 10.535764 9.435836 9.338590 40 H 7.150947 11.696152 8.334116 9.029692 8.944176 41 H 4.955892 9.378964 6.065077 6.578264 6.519900 42 H 4.888040 6.220017 2.329031 3.301800 4.068135 43 H 3.886005 6.625144 3.906823 2.494222 3.440771 6 7 8 9 10 6 N 0.000000 7 N 2.260389 0.000000 8 N 2.188425 1.352851 0.000000 9 N 7.954863 6.876964 6.021134 0.000000 10 N 15.528238 14.294039 13.519990 7.598872 0.000000 11 C 1.359935 1.319611 2.083554 7.936847 15.449042 12 C 1.319235 2.207231 1.347463 6.780820 14.322869 13 C 3.585863 2.426170 1.437820 4.674452 12.107590 14 C 4.246463 3.339619 2.457902 3.770499 11.359752 15 C 4.217579 3.145051 2.842658 4.676321 12.090162 16 C 4.073710 3.664377 3.418365 5.615046 12.962650 17 C 4.647889 4.205968 4.357663 6.701908 13.821651 18 C 5.341166 4.371428 4.829696 6.974389 13.842516 19 C 5.388431 3.891642 4.386859 6.245963 13.055014 20 C 4.869094 3.242167 3.425693 5.112911 12.193520 21 C 5.690787 4.543644 3.755446 2.375778 9.920449 22 C 6.688069 5.793577 4.843230 1.337937 8.893411 23 C 8.454260 7.944841 6.818240 2.308897 7.763484 24 C 8.836578 7.973665 6.995689 1.343685 6.856152 25 C 10.256987 9.272622 8.355156 2.435478 5.386633 26 C 11.256668 10.424376 9.421387 3.712213 4.830947 27 C 12.575734 11.644557 10.691056 4.853948 3.508010 28 C 12.979236 11.836797 11.007341 5.055832 2.592316 29 C 12.130041 10.842052 10.116377 4.214859 3.509435 30 C 10.759559 9.524762 8.767798 2.831255 4.831414 31 C 14.383061 13.185645 12.389010 6.453457 1.162824 32 H 2.152782 2.099764 3.125986 8.863028 16.332031 33 H 2.151329 3.232656 2.132124 6.599979 14.056297 34 H 3.934400 4.082620 3.571143 5.785529 13.153966 35 H 6.139105 5.258903 5.832772 7.911673 14.545906 36 H 6.191753 4.690589 4.169141 2.547139 9.707794 37 H 9.192486 8.853998 7.672055 3.345244 7.697436 38 H 11.102036 10.471574 9.375475 4.066788 5.633000 39 H 13.377703 12.543240 11.538936 5.818030 3.487834 40 H 12.628842 11.198371 10.582945 4.857037 3.489905 41 H 10.160232 8.791195 8.143985 2.470897 5.652243 42 H 4.213742 2.501820 2.052122 4.754729 11.946977 43 H 4.009892 3.245408 2.080290 4.608213 11.877053 11 12 13 14 15 11 C 0.000000 12 C 2.090588 0.000000 13 C 3.460133 2.513882 0.000000 14 C 4.234753 3.197199 1.547567 0.000000 15 C 3.927643 3.576180 2.537469 1.569046 0.000000 16 C 4.006638 3.678982 3.544454 2.559664 1.396612 17 C 4.364682 4.605725 4.675606 3.837194 2.403111 18 C 4.708050 5.366542 5.057584 4.370649 2.802721 19 C 4.580530 5.236821 4.369779 3.840593 2.393063 20 C 4.189270 4.423850 3.118175 2.587536 1.396658 21 C 5.585680 4.606166 2.508097 1.472411 2.445661 22 C 6.767487 5.502809 3.570543 2.564346 3.649323 23 C 8.794871 7.192685 5.619277 4.735428 5.895800 24 C 8.967982 7.605024 5.672429 4.786160 5.802039 25 C 10.323473 9.030738 6.990614 6.150759 7.072364 26 C 11.430707 9.993383 8.076793 7.282253 8.296818 27 C 12.693625 11.319208 9.318921 8.541679 9.489480 28 C 12.955394 11.764944 9.607685 8.825986 9.625409 29 C 11.996368 10.966695 8.720594 7.925371 8.599216 30 C 10.655611 9.594901 7.382633 6.552786 7.267585 31 C 14.326353 13.173913 10.981091 10.219730 10.977541 32 H 1.081490 3.134336 4.447580 5.184364 4.664302 33 H 3.150909 1.079787 2.843509 3.317939 4.000874 34 H 4.227847 3.468206 3.772606 2.771900 2.173505 35 H 5.465696 6.309262 6.129609 5.455832 3.887105 36 H 5.853573 5.216995 2.932188 2.194469 2.683376 37 H 9.638646 7.925196 6.531644 5.685408 6.862018 38 H 11.401254 9.817310 8.087335 7.323492 8.444564 39 H 13.562565 12.102516 10.183053 9.429690 10.431452 40 H 12.388805 11.514510 9.198226 8.423576 8.960787 41 H 9.950592 9.055355 6.779709 5.942847 6.511914 42 H 3.753859 3.339637 1.088076 2.182025 2.846602 43 H 4.135097 2.789857 1.092715 2.153264 3.474398 16 17 18 19 20 16 C 0.000000 17 C 1.389148 0.000000 18 C 2.434307 1.402292 0.000000 19 C 2.762671 2.373461 1.374345 0.000000 20 C 2.407541 2.753636 2.399546 1.364321 0.000000 21 C 3.561466 4.720446 5.036899 4.306968 3.030966 22 C 4.529319 5.735340 6.178004 5.555155 4.348022 23 C 6.502745 7.738593 8.361467 7.888663 6.736039 24 C 6.599320 7.735352 8.133725 7.501754 6.378400 25 C 7.903897 8.958469 9.241331 8.549663 7.491930 26 C 9.056904 10.156270 10.528447 9.888210 8.811153 27 C 10.278986 11.319698 11.604825 10.923328 9.896324 28 C 10.487387 11.422725 11.543456 10.785946 9.843112 29 C 9.517288 10.379631 10.388986 9.578677 8.687303 30 C 8.187050 9.102474 9.178310 8.387323 7.435263 31 C 11.846353 12.736472 12.797733 12.021419 11.126267 32 H 4.642869 4.701938 4.864139 4.826885 4.709429 33 H 4.029442 5.112347 6.035133 5.958271 5.054735 34 H 1.083551 2.133236 3.403268 3.844556 3.402956 35 H 3.404567 2.152884 1.089436 2.173815 3.399290 36 H 3.958386 4.902196 4.911018 3.955782 2.730223 37 H 7.366426 8.608373 9.309648 8.904316 7.766909 38 H 9.122395 10.292258 10.795438 10.228561 9.106824 39 H 11.179995 12.249845 12.592607 11.942705 10.898946 40 H 9.913453 10.672973 10.545012 9.684970 8.888137 41 H 7.486363 8.324427 8.289530 7.444006 6.541881 42 H 4.063229 5.017523 5.101296 4.165429 2.919654 43 H 4.392231 5.619063 6.102638 5.439375 4.157117 21 22 23 24 25 21 C 0.000000 22 C 1.385947 0.000000 23 C 3.802583 2.431687 0.000000 24 C 3.530727 2.223655 1.396879 0.000000 25 C 4.802522 3.600985 2.547018 1.469758 0.000000 26 C 6.016919 4.725761 3.019568 2.506484 1.402154 27 C 7.214638 5.982887 4.402402 3.775962 2.422273 28 C 7.409615 6.326378 5.210332 4.263871 2.794319 29 C 6.468857 5.544278 4.960455 3.756929 2.422610 30 C 5.104267 4.160064 3.784336 2.478386 1.403055 31 C 8.788524 7.739956 6.614325 5.693344 4.223810 32 H 6.495447 7.729539 9.818309 9.940461 11.272680 33 H 4.640000 5.289911 6.668635 7.258323 8.708458 34 H 3.863626 4.600432 6.278126 6.601181 7.969856 35 H 6.073514 7.179914 9.322119 9.061562 10.112392 36 H 1.084518 2.090091 4.463733 3.866335 4.915387 37 H 4.851113 3.495670 1.081895 2.231725 2.933116 38 H 6.194851 4.837906 2.719262 2.742403 2.166517 39 H 8.150056 6.873850 5.062135 4.654395 3.407664 40 H 6.954152 6.188904 5.906091 4.627450 3.408436 41 H 4.476230 3.769860 4.054503 2.667527 2.149570 42 H 2.698670 3.873601 6.058494 5.872763 7.063379 43 H 2.822647 3.521756 5.219641 5.418049 6.739371 26 27 28 29 30 26 C 0.000000 27 C 1.386154 0.000000 28 C 2.410773 1.402342 0.000000 29 C 2.793813 2.431502 1.402455 0.000000 30 C 2.419920 2.793546 2.410343 1.385564 0.000000 31 C 3.716469 2.450285 1.429493 2.452260 3.717216 32 H 12.415524 13.658966 13.865887 12.858932 11.534565 33 H 9.558486 10.914871 11.477863 10.788581 9.415382 34 H 9.011552 10.288033 10.634115 9.775834 8.425418 35 H 11.405429 12.438487 12.317614 11.136847 9.977454 36 H 6.234679 7.305671 7.298070 6.213708 4.917838 37 H 2.889294 4.218172 5.257305 5.290800 4.301366 38 H 1.085272 2.132326 3.388272 3.878929 3.409955 39 H 2.150212 1.085043 2.158743 3.413086 3.878552 40 H 3.879012 3.413091 2.158750 1.085228 2.150101 41 H 3.398483 3.878083 3.398219 2.148460 1.084628 42 H 8.223477 9.380051 9.528460 8.552116 7.270532 43 H 7.697709 8.962016 9.369057 8.605355 7.282189 31 32 33 34 35 31 C 0.000000 32 H 15.220858 0.000000 33 H 12.899050 4.166641 0.000000 34 H 12.019977 4.949714 3.562304 0.000000 35 H 13.530720 5.446205 7.000238 4.277808 0.000000 36 H 8.614064 6.662494 5.423812 4.499436 5.892248 37 H 6.588251 10.679592 7.295480 7.034614 10.257673 38 H 4.580533 12.421545 9.277175 8.952468 11.706239 39 H 2.670726 14.549603 11.632854 11.123401 13.433592 40 H 2.673552 13.196463 11.423397 10.272155 11.228931 41 H 4.597654 10.779963 8.985537 7.838632 9.065987 42 H 10.852431 4.597790 3.834345 4.519770 6.134811 43 H 10.747209 5.165591 2.777009 4.420048 7.181638 36 37 38 39 40 36 H 0.000000 37 H 5.543200 0.000000 38 H 6.582563 2.235093 0.000000 39 H 8.304548 4.669398 2.458351 0.000000 40 H 6.544613 6.314139 4.964086 4.306664 0.000000 41 H 4.118113 4.780263 4.302575 4.963107 2.484431 42 H 2.706799 7.031652 8.356894 10.290734 8.924064 43 H 3.401692 6.043809 7.605429 9.757441 9.173136 41 42 43 41 H 0.000000 42 H 6.577711 0.000000 43 H 6.814832 1.783776 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): 0.3390618 0.0578385 0.0550307 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 2815.8154074454 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7704094312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.038048 0.014946 -0.008485 Rot= 0.999999 -0.000195 -0.000176 0.001190 Ang= -0.14 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3369 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2309 24. Error on total polarization charges = 0.00816 SCF Done: E(RAPFD) = -1753.58373384 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000110631 0.001092716 0.001276658 2 9 -0.000950491 -0.000706566 -0.000826265 3 9 0.000742935 0.000721410 0.002131006 4 8 -0.000137868 0.001286478 0.000876108 5 1 0.000577986 -0.000112848 0.000256139 6 7 0.000304177 -0.000828009 -0.000926267 7 7 0.000217601 0.001112549 0.001029337 8 7 -0.000449155 0.000739900 -0.002205692 9 7 -0.000433674 -0.000512036 0.001637719 10 7 -0.000017006 -0.000063908 0.000054427 11 6 -0.000275080 -0.001329888 0.001792784 12 6 0.000083875 0.000446108 0.000037169 13 6 0.000692781 -0.000122532 0.001061820 14 6 -0.000621566 -0.001782435 -0.001901676 15 6 0.001594488 0.000197008 0.001862437 16 6 -0.000308451 0.000064329 -0.000544439 17 6 0.000797450 0.001914455 0.000550814 18 6 -0.000489560 -0.003628934 -0.000095009 19 6 0.001018579 0.004951145 0.000469757 20 6 -0.002743590 -0.004034376 -0.001882409 21 6 0.000072924 0.000614713 0.000001936 22 6 0.000148612 -0.000991747 -0.001765171 23 6 -0.000142394 -0.001387616 -0.001960507 24 6 0.000412012 0.002341932 0.000189676 25 6 -0.000134252 0.000004827 0.000225552 26 6 0.000139424 -0.000142226 -0.000444266 27 6 -0.000158510 0.000364672 0.000447687 28 6 0.000131365 -0.000480704 -0.000309868 29 6 -0.000146460 0.000244400 0.000384450 30 6 0.000208634 -0.000508628 -0.000410625 31 6 -0.000016340 0.000242157 0.000093662 32 1 -0.000072640 -0.000046703 0.000172903 33 1 -0.000083156 0.000056756 -0.000182613 34 1 -0.000336621 0.000245002 -0.000389661 35 1 -0.000045449 -0.000034302 -0.000108514 36 1 0.000257009 0.000535192 -0.000403419 37 1 -0.000001164 -0.000044576 0.000085726 38 1 -0.000047197 0.000049412 0.000036976 39 1 0.000003610 0.000036955 -0.000027877 40 1 0.000017244 -0.000074473 -0.000004219 41 1 -0.000024441 0.000047687 -0.000004702 42 1 -0.000026186 -0.000414124 -0.000215304 43 1 0.000129913 -0.000063171 -0.000066240 ------------------------------------------------------------------- Cartesian Forces: Max 0.004951145 RMS 0.001029585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002923603 RMS 0.000600489 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.85D-04 DEPred=-4.36D-04 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.0454D-01 4.5942D-01 Trust test= 8.83D-01 RLast= 1.53D-01 DXMaxT set to 4.59D-01 ITU= 1 0 Eigenvalues --- 0.00229 0.00402 0.01130 0.01166 0.01189 Eigenvalues --- 0.01338 0.01488 0.01549 0.01603 0.01690 Eigenvalues --- 0.01693 0.01728 0.01790 0.01831 0.01924 Eigenvalues --- 0.02008 0.02052 0.02065 0.02078 0.02125 Eigenvalues --- 0.02132 0.02135 0.02165 0.02166 0.02167 Eigenvalues --- 0.02197 0.02200 0.02213 0.02225 0.02250 Eigenvalues --- 0.02255 0.02310 0.02429 0.02456 0.02494 Eigenvalues --- 0.02523 0.02566 0.04466 0.05516 0.05541 Eigenvalues --- 0.06602 0.07544 0.09207 0.12619 0.12932 Eigenvalues --- 0.15974 0.15979 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16115 Eigenvalues --- 0.16524 0.17389 0.19038 0.22003 0.22009 Eigenvalues --- 0.22048 0.22973 0.23440 0.23488 0.23644 Eigenvalues --- 0.23764 0.24064 0.24250 0.24706 0.24924 Eigenvalues --- 0.24967 0.24969 0.24987 0.24998 0.24999 Eigenvalues --- 0.25000 0.26138 0.27105 0.27916 0.29858 Eigenvalues --- 0.34144 0.34398 0.34890 0.34977 0.35248 Eigenvalues --- 0.35297 0.35311 0.35372 0.35456 0.35523 Eigenvalues --- 0.35597 0.35742 0.35771 0.35833 0.35945 Eigenvalues --- 0.40061 0.40992 0.41549 0.42299 0.42327 Eigenvalues --- 0.42782 0.43666 0.44298 0.45318 0.45352 Eigenvalues --- 0.46265 0.46513 0.46598 0.47000 0.47571 Eigenvalues --- 0.48132 0.48672 0.51553 0.51863 0.52202 Eigenvalues --- 0.53451 0.53887 0.54003 0.55679 0.56615 Eigenvalues --- 0.59476 0.62816 1.26170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.52247574D-03. DidBck=T Rises=F RFO-DIIS coefs: -0.29380 1.29380 Iteration 1 RMS(Cart)= 0.10377128 RMS(Int)= 0.00552507 Iteration 2 RMS(Cart)= 0.00960425 RMS(Int)= 0.00006735 Iteration 3 RMS(Cart)= 0.00007761 RMS(Int)= 0.00005615 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36621 -0.00089 0.00608 -0.01806 -0.01198 3.35423 R2 3.20316 -0.00122 0.01410 -0.03828 -0.02417 3.17898 R3 2.54092 0.00143 -0.00771 0.02152 0.01380 2.55472 R4 2.57497 0.00207 -0.00870 0.02524 0.01655 2.59151 R5 1.82789 -0.00056 0.00675 -0.01777 -0.01102 1.81687 R6 2.67281 -0.00131 0.00282 -0.00981 -0.00699 2.66582 R7 2.56991 -0.00011 -0.00105 0.00245 0.00139 2.57130 R8 2.49299 -0.00055 -0.00725 0.01727 0.01001 2.50300 R9 2.55652 -0.00127 -0.00194 0.00262 0.00070 2.55722 R10 2.49370 0.00017 -0.00066 0.00189 0.00123 2.49493 R11 2.54634 0.00013 0.00585 -0.01435 -0.00849 2.53785 R12 2.71709 0.00019 -0.00431 0.01115 0.00684 2.72392 R13 2.52833 0.00126 -0.00238 0.00799 0.00561 2.53395 R14 2.53920 -0.00088 0.00401 -0.01138 -0.00738 2.53182 R15 2.19742 0.00003 -0.00081 0.00204 0.00123 2.19865 R16 2.04372 -0.00018 0.00001 -0.00049 -0.00048 2.04324 R17 2.04050 -0.00013 0.00144 -0.00390 -0.00247 2.03804 R18 2.92448 0.00036 -0.00198 0.00609 0.00411 2.92859 R19 2.05617 -0.00044 0.00166 -0.00527 -0.00361 2.05255 R20 2.06493 0.00007 0.00349 -0.00849 -0.00500 2.05993 R21 2.96507 -0.00056 -0.00273 0.00481 0.00208 2.96715 R22 2.78245 -0.00041 -0.00013 -0.00076 -0.00089 2.78157 R23 2.63921 0.00065 0.00187 -0.00348 -0.00163 2.63758 R24 2.63930 -0.00104 -0.00212 0.00317 0.00111 2.64041 R25 2.62511 -0.00010 0.00080 -0.00227 -0.00156 2.62354 R26 2.04761 -0.00023 0.00079 -0.00256 -0.00177 2.04585 R27 2.64995 -0.00116 -0.00102 0.00023 -0.00085 2.64909 R28 2.59714 0.00206 -0.01008 0.02892 0.01887 2.61601 R29 2.05874 0.00008 -0.00025 0.00082 0.00058 2.05931 R30 2.57819 0.00116 -0.00415 0.01244 0.00837 2.58657 R31 2.61906 -0.00053 0.00372 -0.01027 -0.00655 2.61251 R32 2.04944 0.00048 0.00005 0.00114 0.00119 2.05063 R33 2.63972 0.00134 -0.00751 0.02128 0.01378 2.65349 R34 2.04449 0.00008 0.00082 -0.00183 -0.00100 2.04348 R35 2.77744 -0.00004 -0.00001 -0.00009 -0.00009 2.77735 R36 2.64969 -0.00005 -0.00130 0.00313 0.00183 2.65152 R37 2.65139 -0.00033 -0.00201 0.00431 0.00230 2.65369 R38 2.61945 0.00039 0.00097 -0.00165 -0.00068 2.61877 R39 2.05087 -0.00006 0.00245 -0.00626 -0.00381 2.04706 R40 2.65004 -0.00030 -0.00152 0.00318 0.00167 2.65171 R41 2.05043 -0.00005 0.00167 -0.00426 -0.00259 2.04784 R42 2.65026 -0.00007 -0.00126 0.00299 0.00173 2.65198 R43 2.70135 0.00020 0.00163 -0.00358 -0.00196 2.69939 R44 2.61834 0.00033 0.00180 -0.00385 -0.00205 2.61629 R45 2.05078 -0.00008 0.00147 -0.00384 -0.00238 2.04841 R46 2.04965 0.00003 0.00145 -0.00352 -0.00207 2.04758 A1 1.54874 0.00037 0.00052 -0.00019 0.00035 1.54909 A2 1.89661 0.00035 -0.01619 0.04204 0.02585 1.92246 A3 1.79014 -0.00129 -0.00671 0.01177 0.00506 1.79521 A4 1.78805 -0.00137 -0.00830 0.01510 0.00683 1.79488 A5 1.91376 0.00082 0.00136 -0.00044 0.00088 1.91464 A6 2.10739 -0.00032 -0.00901 0.02147 0.01239 2.11978 A7 2.25085 -0.00047 0.00579 -0.01579 -0.01009 2.24076 A8 1.95542 0.00006 0.00533 -0.01273 -0.00736 1.94806 A9 2.00765 0.00155 0.01066 -0.02008 -0.00943 1.99823 A10 2.15218 -0.00073 -0.00566 0.01110 0.00544 2.15762 A11 2.12331 -0.00082 -0.00499 0.00895 0.00396 2.12727 A12 1.92502 0.00029 0.00294 -0.00627 -0.00330 1.92171 A13 2.21980 -0.00028 -0.00541 0.01213 0.00670 2.22650 A14 2.13837 -0.00002 0.00247 -0.00587 -0.00342 2.13495 A15 1.93351 -0.00006 0.00383 -0.00992 -0.00610 1.92741 A16 1.88263 -0.00014 -0.00640 0.01392 0.00753 1.89016 A17 1.91700 -0.00001 0.00358 -0.00897 -0.00541 1.91159 A18 1.92952 0.00017 -0.00603 0.01596 0.00992 1.93945 A19 1.88571 0.00006 0.00233 -0.00477 -0.00247 1.88325 A20 1.91567 -0.00001 0.00275 -0.00646 -0.00370 1.91197 A21 1.82655 -0.00076 0.00136 -0.00402 -0.00272 1.82383 A22 1.94683 0.00088 -0.00410 0.01958 0.01547 1.96230 A23 1.96143 0.00055 -0.00785 0.02134 0.01348 1.97491 A24 1.90258 0.00111 -0.00358 0.01486 0.01107 1.91365 A25 1.95960 -0.00009 0.01283 -0.03597 -0.02312 1.93648 A26 1.86760 -0.00158 0.00134 -0.01508 -0.01376 1.85384 A27 2.08077 0.00219 0.00466 -0.00268 0.00181 2.08259 A28 2.11864 -0.00157 -0.00968 0.01892 0.00907 2.12770 A29 2.07804 -0.00058 0.00417 -0.01223 -0.00814 2.06990 A30 2.08093 -0.00021 0.00489 -0.01370 -0.00894 2.07199 A31 2.12761 0.00064 0.00089 0.00132 0.00220 2.12981 A32 2.07216 -0.00044 -0.00735 0.01555 0.00819 2.08036 A33 2.07019 -0.00018 0.00457 -0.01213 -0.00752 2.06266 A34 2.09306 -0.00023 -0.00152 0.00280 0.00132 2.09438 A35 2.11878 0.00041 -0.00400 0.01107 0.00693 2.12572 A36 2.05026 0.00117 -0.01229 0.03551 0.02322 2.07348 A37 2.07706 -0.00067 0.00614 -0.01864 -0.01251 2.06455 A38 2.15428 -0.00051 0.00499 -0.01485 -0.00987 2.14441 A39 2.13572 -0.00292 0.02854 -0.08104 -0.05227 2.08345 A40 2.07098 -0.00168 0.00697 -0.02305 -0.01635 2.05463 A41 2.11328 -0.00042 0.01443 -0.03689 -0.02273 2.09055 A42 2.09720 0.00215 -0.02161 0.06204 0.04045 2.13764 A43 2.22605 -0.00031 -0.00079 0.00062 -0.00017 2.22588 A44 2.04964 -0.00038 -0.00028 -0.00176 -0.00205 2.04759 A45 2.00749 0.00069 0.00101 0.00115 0.00215 2.00964 A46 1.96863 -0.00018 -0.00444 0.01049 0.00605 1.97469 A47 2.19384 -0.00031 -0.00112 0.00156 0.00041 2.19425 A48 2.11920 0.00049 0.00606 -0.01327 -0.00723 2.11197 A49 1.94833 0.00012 -0.00253 0.00657 0.00405 1.95238 A50 2.10139 -0.00002 0.00424 -0.01027 -0.00604 2.09536 A51 2.23317 -0.00010 -0.00161 0.00373 0.00211 2.23528 A52 2.00354 -0.00037 0.00111 -0.00421 -0.00308 2.00046 A53 2.09176 0.00041 -0.00359 0.01039 0.00680 2.09856 A54 2.18782 -0.00004 0.00238 -0.00607 -0.00370 2.18411 A55 2.12134 0.00013 0.00493 -0.01174 -0.00681 2.11453 A56 2.08087 -0.00018 -0.00096 0.00172 0.00076 2.08163 A57 2.08098 0.00005 -0.00397 0.01003 0.00605 2.08703 A58 2.10523 -0.00004 0.00257 -0.00652 -0.00395 2.10127 A59 2.10514 0.00006 -0.00406 0.01033 0.00627 2.11141 A60 2.07274 -0.00002 0.00146 -0.00374 -0.00229 2.07045 A61 2.08846 -0.00003 0.00279 -0.00703 -0.00424 2.08422 A62 2.10233 0.00003 0.00273 -0.00660 -0.00388 2.09846 A63 2.09238 0.00001 -0.00552 0.01365 0.00812 2.10051 A64 2.09793 0.00006 -0.00649 0.01634 0.00985 2.10778 A65 2.09130 0.00004 0.00247 -0.00598 -0.00352 2.08778 A66 2.09395 -0.00010 0.00402 -0.01035 -0.00633 2.08762 A67 2.08843 -0.00004 0.00477 -0.01201 -0.00723 2.08120 A68 2.09198 0.00002 -0.00576 0.01431 0.00855 2.10053 A69 2.10278 0.00003 0.00099 -0.00230 -0.00132 2.10146 A70 2.10532 0.00001 0.00031 -0.00077 -0.00046 2.10486 A71 2.07698 0.00004 -0.00487 0.01228 0.00741 2.08439 A72 2.10088 -0.00004 0.00456 -0.01152 -0.00696 2.09392 A73 3.14288 -0.00017 -0.00377 0.00017 -0.00360 3.13928 A74 3.14165 -0.00004 -0.00092 0.00032 -0.00060 3.14105 D1 -0.01270 0.00024 0.01060 -0.01097 -0.00035 -0.01305 D2 3.07011 0.00024 0.02111 -0.03505 -0.01396 3.05615 D3 0.00623 -0.00027 -0.01346 0.01595 0.00250 0.00872 D4 3.12340 -0.00005 -0.00904 0.01737 0.00831 3.13171 D5 -2.89517 -0.00068 -0.00219 -0.00976 -0.01194 -2.90711 D6 -0.84050 0.00064 -0.00769 0.01538 0.00759 -0.83291 D7 1.25694 -0.00039 -0.01426 0.02467 0.01050 1.26744 D8 0.00281 0.00009 0.00259 -0.00280 -0.00019 0.00262 D9 3.13532 0.00006 0.00313 -0.00550 -0.00237 3.13295 D10 -0.01211 -0.00007 -0.00291 0.00463 0.00170 -0.01042 D11 3.13149 -0.00002 -0.00550 0.01239 0.00686 3.13835 D12 -0.01456 0.00001 -0.00073 0.00299 0.00229 -0.01227 D13 -3.00972 -0.00007 0.01024 -0.02931 -0.01923 -3.02895 D14 0.00729 -0.00006 -0.00115 -0.00019 -0.00135 0.00594 D15 -3.12538 -0.00004 -0.00167 0.00244 0.00077 -3.12461 D16 0.01764 0.00006 0.00255 -0.00526 -0.00271 0.01492 D17 -3.12585 0.00001 0.00500 -0.01258 -0.00755 -3.13340 D18 2.99724 0.00019 -0.01134 0.03471 0.02327 3.02051 D19 -0.14624 0.00014 -0.00890 0.02739 0.01843 -0.12781 D20 1.72997 0.00018 -0.02689 0.06901 0.04212 1.77209 D21 -0.38402 0.00010 -0.01772 0.04652 0.02880 -0.35522 D22 -2.47138 0.00020 -0.01927 0.05116 0.03191 -2.43947 D23 -1.23397 -0.00005 -0.01273 0.02741 0.01466 -1.21930 D24 2.93523 -0.00013 -0.00356 0.00493 0.00135 2.93658 D25 0.84787 -0.00002 -0.00512 0.00957 0.00446 0.85233 D26 0.01574 -0.00013 -0.00452 0.00245 -0.00207 0.01367 D27 -3.06991 -0.00010 -0.01430 0.02485 0.01056 -3.05935 D28 -0.01114 -0.00008 -0.00615 0.01028 0.00413 -0.00701 D29 -3.14053 0.00004 0.00066 0.00157 0.00223 -3.13829 D30 1.19968 0.00041 0.01345 -0.00985 0.00358 1.20326 D31 -0.88500 -0.00075 0.01926 -0.03788 -0.01864 -0.90364 D32 -2.95123 0.00054 0.01205 -0.00679 0.00531 -2.94592 D33 -2.99745 0.00031 0.00403 0.01149 0.01549 -2.98196 D34 1.20106 -0.00086 0.00984 -0.01655 -0.00673 1.19433 D35 -0.86518 0.00044 0.00263 0.01454 0.01723 -0.84795 D36 -0.90089 0.00043 0.00525 0.01011 0.01533 -0.88556 D37 -2.98556 -0.00074 0.01106 -0.01793 -0.00690 -2.99246 D38 1.23138 0.00056 0.00385 0.01316 0.01706 1.24845 D39 -0.05024 -0.00068 -0.07219 -0.07705 -0.14927 -0.19951 D40 -3.07588 -0.00102 -0.06425 -0.11660 -0.18100 3.02631 D41 1.95807 -0.00044 -0.07497 -0.06199 -0.13682 1.82124 D42 -1.06757 -0.00078 -0.06703 -0.10153 -0.16855 -1.23612 D43 -2.20202 -0.00085 -0.06079 -0.10568 -0.16641 -2.36843 D44 1.05553 -0.00119 -0.05285 -0.14522 -0.19813 0.85740 D45 0.13958 -0.00049 -0.00462 -0.00321 -0.00786 0.13172 D46 -3.00157 -0.00042 0.00932 -0.03119 -0.02188 -3.02346 D47 -1.91411 0.00017 -0.00970 0.01189 0.00232 -1.91179 D48 1.22793 0.00024 0.00423 -0.01609 -0.01171 1.21622 D49 2.28230 -0.00013 -0.01372 0.02435 0.01049 2.29280 D50 -0.85885 -0.00006 0.00021 -0.00362 -0.00354 -0.86238 D51 -3.05828 0.00001 0.01199 -0.03476 -0.02278 -3.08105 D52 0.00674 -0.00006 -0.01018 0.01483 0.00466 0.01140 D53 -0.02992 0.00027 0.00325 0.00594 0.00902 -0.02089 D54 3.03510 0.00020 -0.01892 0.05552 0.03646 3.07156 D55 0.03000 -0.00052 -0.00412 -0.00948 -0.01370 0.01630 D56 3.10908 0.00031 -0.00731 0.02710 0.01970 3.12878 D57 -2.99581 -0.00104 0.00378 -0.04958 -0.04584 -3.04165 D58 0.08327 -0.00021 0.00058 -0.01300 -0.01243 0.07083 D59 3.13199 0.00005 0.01303 -0.02982 -0.01680 3.11519 D60 -0.06116 -0.00003 -0.00576 0.00927 0.00343 -0.05773 D61 0.06453 0.00008 0.03407 -0.07724 -0.04321 0.02132 D62 -3.12862 -0.00000 0.01528 -0.03815 -0.02297 3.13159 D63 -3.09644 -0.00021 -0.01679 0.02835 0.01152 -3.08492 D64 0.10367 -0.00009 0.00180 -0.00830 -0.00653 0.09714 D65 0.09738 -0.00013 0.00202 -0.01081 -0.00883 0.08856 D66 -2.98569 -0.00001 0.02061 -0.04746 -0.02687 -3.01256 D67 -0.04331 0.00014 0.00262 0.00194 0.00454 -0.03877 D68 3.03696 0.00001 -0.01686 0.04033 0.02343 3.06039 D69 3.03122 0.00081 -0.00762 0.04816 0.04042 3.07164 D70 -0.04632 0.00000 -0.00401 0.01006 0.00606 -0.04026 D71 0.07575 0.00006 -0.00113 0.00534 0.00418 0.07993 D72 -3.12936 0.00004 0.00991 -0.01989 -0.00998 -3.13934 D73 -3.06628 -0.00001 -0.01479 0.03274 0.01795 -3.04833 D74 0.01180 -0.00003 -0.00374 0.00751 0.00379 0.01559 D75 0.00124 0.00027 0.01433 -0.01866 -0.00433 -0.00308 D76 3.12985 0.00014 0.00702 -0.00926 -0.00224 3.12762 D77 -3.11364 0.00002 0.00941 -0.01997 -0.01058 -3.12422 D78 0.01497 -0.00010 0.00210 -0.01057 -0.00849 0.00649 D79 -2.97242 -0.00007 -0.00411 0.00560 0.00149 -2.97093 D80 0.16768 -0.00007 -0.00448 0.00661 0.00212 0.16980 D81 0.18275 0.00007 0.00349 -0.00412 -0.00063 0.18212 D82 -2.96033 0.00007 0.00312 -0.00312 -0.00000 -2.96033 D83 -3.13657 -0.00001 0.00164 -0.00407 -0.00243 -3.13900 D84 0.01914 -0.00001 0.00409 -0.01000 -0.00591 0.01323 D85 0.00651 -0.00001 0.00201 -0.00507 -0.00305 0.00346 D86 -3.12096 -0.00001 0.00446 -0.01100 -0.00654 -3.12750 D87 3.13710 -0.00000 -0.00192 0.00446 0.00254 3.13963 D88 -0.00263 0.00001 -0.00353 0.00855 0.00502 0.00239 D89 -0.00595 0.00000 -0.00228 0.00542 0.00314 -0.00281 D90 3.13751 0.00001 -0.00389 0.00951 0.00563 -3.14005 D91 -0.00237 0.00001 -0.00033 0.00107 0.00074 -0.00163 D92 -3.13920 0.00001 0.00062 -0.00123 -0.00060 -3.13981 D93 3.12536 0.00001 -0.00278 0.00700 0.00422 3.12958 D94 -0.01147 0.00001 -0.00183 0.00470 0.00287 -0.00860 D95 -0.00241 0.00000 -0.00111 0.00265 0.00153 -0.00088 D96 3.14107 0.00000 0.00026 -0.00039 -0.00014 3.14093 D97 3.13445 0.00000 -0.00204 0.00488 0.00284 3.13730 D98 -0.00525 0.00001 -0.00067 0.00184 0.00117 -0.00408 D99 0.00296 -0.00001 0.00085 -0.00229 -0.00144 0.00152 D100 -3.14068 -0.00000 0.00204 -0.00484 -0.00280 3.13970 D101 -3.14053 -0.00001 -0.00053 0.00076 0.00023 -3.14029 D102 -0.00098 -0.00001 0.00066 -0.00179 -0.00113 -0.00211 D103 0.00126 0.00001 0.00087 -0.00179 -0.00092 0.00034 D104 3.14096 -0.00000 0.00250 -0.00590 -0.00340 3.13756 D105 -3.13827 0.00000 -0.00033 0.00076 0.00043 -3.13784 D106 0.00143 -0.00001 0.00130 -0.00336 -0.00205 -0.00062 Item Value Threshold Converged? Maximum Force 0.002924 0.000002 NO RMS Force 0.000600 0.000001 NO Maximum Displacement 0.690839 0.000006 NO RMS Displacement 0.107835 0.000004 NO Predicted change in Energy=-9.105782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.159007 5.320163 7.766510 2 9 0 0.123291 7.482080 1.100007 3 9 0 2.711369 10.129576 5.099610 4 8 0 2.665987 5.876108 5.053123 5 1 0 1.725046 5.683809 5.008064 6 7 0 4.834268 6.163914 1.561955 7 7 0 4.852121 8.169429 2.592237 8 7 0 4.673888 7.175911 3.493548 9 7 0 1.855686 7.715259 8.761917 10 7 0 -0.026073 9.180722 15.974234 11 6 0 4.947612 7.515182 1.449465 12 6 0 4.654736 5.990458 2.862749 13 6 0 4.383983 7.458451 4.876975 14 6 0 2.872936 7.267197 5.163085 15 6 0 2.030597 8.082655 4.118644 16 6 0 1.392145 7.406357 3.077919 17 6 0 0.711430 8.145963 2.120296 18 6 0 0.592841 9.539871 2.210374 19 6 0 1.261012 10.201815 3.226128 20 6 0 1.979540 9.478809 4.139618 21 6 0 2.516013 7.802580 6.486937 22 6 0 2.160131 7.088762 7.616122 23 6 0 1.764609 5.495311 9.392463 24 6 0 1.638422 6.845335 9.757429 25 6 0 1.285830 7.329405 11.099591 26 6 0 1.252793 6.459069 12.199669 27 6 0 0.915220 6.931818 13.457833 28 6 0 0.607966 8.290886 13.623854 29 6 0 0.640131 9.172680 12.532592 30 6 0 0.978188 8.687536 11.280738 31 6 0 0.258636 8.782708 14.918678 32 1 0 5.113236 8.026037 0.511027 33 1 0 4.516275 5.059349 3.389045 34 1 0 1.449889 6.330526 2.971575 35 1 0 -0.054520 10.050256 1.497655 36 1 0 2.541185 8.880245 6.611623 37 1 0 1.623288 4.620857 10.012712 38 1 0 1.498629 5.409984 12.088152 39 1 0 0.892136 6.257647 14.305949 40 1 0 0.399851 10.220952 12.668181 41 1 0 1.003058 9.357179 10.429266 42 1 0 4.696876 8.476537 5.089934 43 1 0 4.935733 6.766610 5.513512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.297964 0.000000 3 F 5.527016 5.450156 0.000000 4 O 2.815772 4.967048 4.253964 0.000000 5 H 2.815951 4.590458 4.554784 0.961446 0.000000 6 N 6.809217 4.913681 5.722603 4.119773 4.666201 7 N 6.491862 5.006099 3.835611 4.011790 4.668310 8 N 5.294018 5.150797 3.892949 2.855421 3.635354 9 N 2.611383 7.858780 4.469184 4.218319 4.270277 10 N 9.329803 14.971650 11.253948 11.723410 11.642667 11 C 7.245652 4.837074 5.015915 4.569324 5.138335 12 C 5.542998 5.085881 5.090434 2.960733 3.644104 13 C 4.227554 5.693816 3.159448 2.342296 3.199451 14 C 3.328431 4.910736 2.867637 1.410691 1.961836 15 C 4.577639 3.620867 2.369731 2.479077 2.576605 16 C 5.188753 2.351140 3.639163 2.804597 2.608343 17 C 6.477681 1.351902 4.100096 4.192136 3.927954 18 C 7.150486 2.384931 3.630922 5.079598 4.896751 19 C 6.726959 3.634798 2.370377 4.901388 4.878832 20 C 5.520950 4.083114 1.371370 3.779571 3.901409 21 C 2.815520 5.903122 2.716201 2.406161 2.702200 22 C 1.774981 6.838360 3.985379 2.880171 2.994187 23 C 1.682246 8.683663 6.387594 4.448299 4.388628 24 C 2.561429 8.812038 5.799373 4.911801 4.890104 25 C 3.988598 10.068092 6.772952 6.369983 6.325155 26 C 4.665965 11.203786 8.124710 7.308221 7.248671 27 C 6.044468 12.395394 9.127524 8.649790 8.579740 28 C 6.748289 12.559291 8.970385 9.139148 9.070642 29 C 6.313826 11.568459 7.775275 8.421041 8.364674 30 C 5.008327 10.287432 6.579494 7.038181 6.994756 31 C 8.170320 13.880404 10.209997 10.562805 10.486839 32 H 8.288019 5.053943 5.590075 5.589442 6.098295 33 H 4.978647 5.514311 5.647204 2.619124 3.286659 34 H 4.951271 2.566847 4.533503 2.453208 2.154354 35 H 8.159168 2.604855 4.542083 6.120950 5.878409 36 H 3.762181 6.178915 1.968749 3.386642 3.668064 37 H 2.412768 9.480131 7.461131 5.221150 5.117296 38 H 4.372729 11.266075 8.519683 7.146442 7.088998 39 H 6.726671 13.284850 10.151754 9.429046 9.352737 40 H 7.151135 11.891196 7.914211 9.055504 9.001066 41 H 4.972321 9.556414 5.649792 6.617107 6.588197 42 H 4.854641 6.150296 2.583577 3.299712 4.078947 43 H 3.857255 6.568906 4.053228 2.481270 3.425850 6 7 8 9 10 6 N 0.000000 7 N 2.254749 0.000000 8 N 2.186530 1.353220 0.000000 9 N 7.944688 6.873851 5.999072 0.000000 10 N 15.506058 14.279262 13.486157 7.596454 0.000000 11 C 1.360671 1.320260 2.090049 7.941787 15.442813 12 C 1.324531 2.204552 1.342972 6.753503 14.282815 13 C 3.587191 2.438168 1.441438 4.642307 12.064990 14 C 4.246434 3.367559 2.457462 3.766582 11.355473 15 C 4.251917 3.209118 2.863550 4.661068 12.082659 16 C 3.961063 3.576254 3.315975 5.711227 13.094833 17 C 4.608477 4.167565 4.304404 6.753218 13.912089 18 C 5.459601 4.490589 4.887718 6.917131 13.782448 19 C 5.642896 4.174742 4.568953 6.097668 12.853537 20 C 5.077632 3.515762 3.602813 4.948848 12.007059 21 C 5.684627 4.556387 3.742929 2.370483 9.918179 22 C 6.682761 5.801212 4.829305 1.340907 8.888972 23 C 8.437221 7.932636 6.788632 2.309557 7.752967 24 C 8.822900 7.963734 6.968468 1.339782 6.846403 25 C 10.242864 9.262782 8.327928 2.436871 5.376859 26 C 11.228314 10.401117 9.381594 3.709398 4.825996 27 C 12.548328 11.622910 10.652424 4.852822 3.503694 28 C 12.956660 11.820497 10.972601 5.052384 2.591930 29 C 12.124287 10.842418 10.097653 4.221332 3.505537 30 C 10.756057 9.527111 8.751202 2.838977 4.825005 31 C 14.359545 13.168802 12.353536 6.449475 1.163474 32 H 2.156334 2.102422 3.132279 8.876114 16.335745 33 H 2.158574 3.228047 2.124993 6.557464 14.000200 34 H 3.669988 3.885955 3.373619 5.967430 13.392954 35 H 6.245642 5.367565 5.882457 7.865787 14.502697 36 H 6.175422 4.690538 4.144342 2.539855 9.712856 37 H 9.170971 8.836355 7.637667 3.345717 7.684563 38 H 11.067778 10.441879 9.331023 4.062711 5.625372 39 H 13.340111 12.511891 11.491426 5.812861 3.488646 40 H 12.628217 11.205181 10.569463 4.863831 3.491916 41 H 10.173707 8.811643 8.144759 2.490568 5.642421 42 H 4.220632 2.521290 2.059272 4.704824 11.885711 43 H 3.998542 3.241719 2.077582 4.575889 11.826840 11 12 13 14 15 11 C 0.000000 12 C 2.099507 0.000000 13 C 3.474006 2.507073 0.000000 14 C 4.261074 3.177487 1.549743 0.000000 15 C 3.994436 3.583388 2.550121 1.570147 0.000000 16 C 3.912167 3.563084 3.491476 2.561254 1.395747 17 C 4.335105 4.554899 4.643231 3.834436 2.395330 18 C 4.862343 5.433500 5.080927 4.368338 2.798592 19 C 4.895462 5.420787 4.472615 3.868085 2.424806 20 C 4.461189 4.577736 3.225971 2.595548 1.397245 21 C 5.601017 4.581775 2.489923 1.471942 2.433697 22 C 6.780821 5.479405 3.547551 2.560726 3.638263 23 C 8.792190 7.157875 5.577157 4.717585 5.880329 24 C 8.967814 7.574007 5.633192 4.775980 5.786247 25 C 10.323182 8.999326 6.952421 6.145313 7.060855 26 C 11.416389 9.948412 8.026517 7.265772 8.279129 27 C 12.680749 11.275014 9.270426 8.529242 9.475702 28 C 12.947972 11.724747 9.563427 8.818312 9.613337 29 C 12.005723 10.943009 8.692726 7.932585 8.597445 30 C 10.666990 9.573598 7.356513 6.559963 7.264230 31 C 14.318269 13.132699 10.936542 10.212880 10.966798 32 H 1.081236 3.143946 4.462674 5.218853 4.745605 33 H 3.158977 1.078482 2.826150 3.274504 3.981367 34 H 3.994283 3.224676 3.675823 2.775812 2.173235 35 H 5.608053 6.365732 6.151225 5.454429 3.884425 36 H 5.856805 5.183824 2.902828 2.193227 2.666795 37 H 9.631066 7.885903 6.484534 5.664240 6.847626 38 H 11.380202 9.767601 8.032594 7.300309 8.422542 39 H 13.539477 12.048874 10.126227 9.409288 10.411913 40 H 12.404149 11.495548 9.176471 8.436070 8.962490 41 H 9.979443 9.051063 6.772279 5.966332 6.519524 42 H 3.773603 3.338071 1.086164 2.189660 2.864889 43 H 4.132430 2.776314 1.090070 2.151400 3.481012 16 17 18 19 20 16 C 0.000000 17 C 1.388320 0.000000 18 C 2.437910 1.401840 0.000000 19 C 2.802453 2.398214 1.384333 0.000000 20 C 2.401519 2.731710 2.376688 1.368752 0.000000 21 C 3.611298 4.737297 5.000576 4.238423 2.933847 22 C 4.613670 5.781048 6.138929 5.456332 4.222680 23 C 6.607896 7.811502 8.325498 7.773576 6.595972 24 C 6.707551 7.802355 8.081572 7.352978 6.213803 25 C 8.022745 9.034624 9.186107 8.381096 7.317267 26 C 9.171864 10.233887 10.474392 9.722790 8.637790 27 C 10.401695 11.404184 11.550376 10.747103 9.718491 28 C 10.611977 11.504935 11.481624 10.592016 9.656247 29 C 9.647603 10.463036 10.328855 9.383756 8.504690 30 C 8.312582 9.180314 9.118469 8.200596 7.254269 31 C 11.974254 12.822209 12.735226 11.820929 10.937742 32 H 4.562834 4.688286 5.060973 5.190897 5.009717 33 H 3.919876 5.061003 6.071052 6.088368 5.150729 34 H 1.082616 2.136776 3.407911 3.884244 3.399492 35 H 3.402981 2.144923 1.089742 2.177433 3.382887 36 H 3.997462 4.905017 4.858204 3.853176 2.604714 37 H 7.476883 8.691840 9.280894 8.794092 7.630194 38 H 9.229363 10.366456 10.744622 10.077379 8.942360 39 H 11.297707 12.332418 12.536566 11.766688 10.719730 40 H 10.043889 10.754559 10.481738 9.481262 8.705319 41 H 7.615733 8.401849 8.231150 7.257075 6.366159 42 H 4.014316 4.981145 5.125002 4.272647 3.048207 43 H 4.347230 5.591178 6.120655 5.525969 4.240600 21 22 23 24 25 21 C 0.000000 22 C 1.382479 0.000000 23 C 3.785523 2.418866 0.000000 24 C 3.518892 2.217348 1.404168 0.000000 25 C 4.797272 3.599565 2.550963 1.469708 0.000000 26 C 6.003004 4.714730 3.011841 2.502488 1.403121 27 C 7.205148 5.974949 4.394570 3.771404 2.420069 28 C 7.403692 6.320376 5.201704 4.254491 2.784933 29 C 6.476577 5.552008 4.964665 3.756946 2.422412 30 C 5.111613 4.169230 3.791351 2.479936 1.404272 31 C 8.783545 7.733852 6.604088 5.682932 4.213389 32 H 6.519739 7.751238 9.823329 9.948082 11.280603 33 H 4.596009 5.247676 6.618365 7.213050 8.662646 34 H 3.957441 4.759326 6.482626 6.807965 8.190807 35 H 6.045877 7.149180 9.294340 9.020058 10.069595 36 H 1.085146 2.088931 4.449036 3.853821 4.911504 37 H 4.832330 3.481724 1.081365 2.239130 2.937927 38 H 6.175208 4.822337 2.710122 2.740811 2.169496 39 H 8.133925 6.859471 5.048238 4.646649 3.403585 40 H 6.966666 6.199395 5.909701 4.626156 3.406828 41 H 4.499752 3.794511 4.070496 2.676641 2.154335 42 H 2.676191 3.839613 5.999805 5.813818 7.004793 43 H 2.806392 3.496958 5.168993 5.374876 6.696477 26 27 28 29 30 26 C 0.000000 27 C 1.385794 0.000000 28 C 2.408248 1.403223 0.000000 29 C 2.801763 2.439919 1.403369 0.000000 30 C 2.426089 2.797544 2.405116 1.384480 0.000000 31 C 3.712231 2.447644 1.428457 2.447657 3.709639 32 H 12.408979 13.654319 13.867726 12.877945 11.555210 33 H 9.499296 10.856068 11.422303 10.749345 9.378732 34 H 9.231094 10.517083 10.863834 10.007327 8.649867 35 H 11.363925 12.398020 12.271062 11.091551 9.931375 36 H 6.224814 7.301419 7.297674 6.225544 4.927548 37 H 2.880811 4.208416 5.247889 5.294855 4.308356 38 H 1.083258 2.128936 3.383970 3.884896 3.415424 39 H 2.146406 1.083670 2.163346 3.421362 3.881194 40 H 3.885715 3.421630 2.163741 1.083971 2.147285 41 H 3.405251 3.881019 3.390939 2.142367 1.083533 42 H 8.153541 9.311757 9.464747 8.504996 7.224903 43 H 7.639589 8.905282 9.318295 8.573730 7.253483 31 32 33 34 35 31 C 0.000000 32 H 15.222355 0.000000 33 H 12.842247 4.176193 0.000000 34 H 12.254206 4.727491 3.345578 0.000000 35 H 13.484384 5.637074 7.026996 4.274586 0.000000 36 H 8.615492 6.675507 5.374499 4.576238 5.853143 37 H 6.576609 10.679747 7.241174 7.247803 10.237168 38 H 4.574355 12.407213 9.214314 9.163064 11.666320 39 H 2.674451 14.534261 11.564994 11.348323 13.391506 40 H 2.674551 13.222331 11.388127 10.500579 11.181066 41 H 4.586829 10.818362 8.965419 8.060859 9.020671 42 H 10.788695 4.619815 3.821362 4.431223 6.160911 43 H 10.695655 5.161639 2.757543 4.336211 7.198061 36 37 38 39 40 36 H 0.000000 37 H 5.527416 0.000000 38 H 6.566734 2.223896 0.000000 39 H 8.294578 4.652478 2.450508 0.000000 40 H 6.562370 6.317387 4.968818 4.316528 0.000000 41 H 4.143392 4.794888 4.310201 4.964682 2.474410 42 H 2.669368 6.967565 8.282970 10.214424 8.884663 43 H 3.377449 5.984927 7.541883 9.691061 9.148551 41 42 43 41 H 0.000000 42 H 6.551969 0.000000 43 H 6.807468 1.777730 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): 0.3424634 0.0582130 0.0549443 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 2815.3092426355 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.2646135690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.06D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.019556 0.004464 -0.001552 Rot= 0.999999 -0.000384 0.000104 -0.001115 Ang= -0.14 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2678 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2877 226. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58154421 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001101123 -0.000423202 -0.003047814 2 9 -0.000124043 0.001964379 0.002573458 3 9 0.004021620 0.003752944 -0.002743634 4 8 0.005446143 0.000504191 0.000338756 5 1 -0.005926531 0.001075040 -0.001020052 6 7 -0.000216974 -0.002923136 0.001211952 7 7 -0.000577920 0.004705227 0.003173582 8 7 0.000806214 0.004160699 -0.001278314 9 7 -0.000613959 -0.002261345 0.001475400 10 7 0.000366178 -0.000430177 -0.001402800 11 6 -0.001346815 -0.005276079 0.007290250 12 6 0.001802423 0.000604183 -0.007632970 13 6 -0.001811198 -0.000457914 -0.004402514 14 6 -0.002036711 0.004297931 -0.000558559 15 6 0.001090193 0.001042493 0.001253435 16 6 -0.000564223 -0.000067429 0.000669750 17 6 0.000401310 0.000952017 -0.002837662 18 6 0.001323703 -0.001458079 -0.000507390 19 6 -0.001880525 -0.003722498 -0.001577702 20 6 -0.000155568 -0.001736381 0.000142266 21 6 -0.000286840 -0.003411751 0.005429785 22 6 0.001670400 0.001900866 -0.003086641 23 6 -0.001526685 0.000821087 0.003248116 24 6 0.000209484 -0.000440505 0.000990207 25 6 0.000168607 -0.000640218 -0.000540848 26 6 -0.000583722 0.002687676 -0.000492628 27 6 -0.000154480 0.002068432 -0.001508563 28 6 -0.000265670 0.000286172 0.001028580 29 6 0.000440557 -0.003070825 0.000524993 30 6 0.000434507 -0.001668971 -0.000520380 31 6 -0.000671650 0.000677934 0.002849240 32 1 -0.000210248 -0.000093175 0.000166943 33 1 -0.000290908 -0.001068659 -0.000677845 34 1 0.000695408 -0.000751958 -0.000051019 35 1 -0.000246911 0.000074612 -0.000068984 36 1 -0.000939890 -0.002340426 -0.000008805 37 1 -0.000468067 0.000008009 0.000922933 38 1 0.000513033 -0.001027892 -0.000609177 39 1 -0.000245757 0.000238089 0.001190039 40 1 -0.000227581 0.000473705 0.000823919 41 1 0.000419793 -0.000205300 -0.001218612 42 1 -0.000627165 0.002173112 -0.000696310 43 1 0.001089346 -0.000992881 0.001185621 ------------------------------------------------------------------- Cartesian Forces: Max 0.007632970 RMS 0.002093835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010122546 RMS 0.002204043 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.19D-03 DEPred=-9.11D-04 R=-2.40D+00 Trust test=-2.40D+00 RLast= 4.49D-01 DXMaxT set to 2.30D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00902 0.01144 0.01166 0.01212 Eigenvalues --- 0.01429 0.01508 0.01541 0.01586 0.01690 Eigenvalues --- 0.01693 0.01725 0.01792 0.01830 0.01931 Eigenvalues --- 0.02028 0.02062 0.02065 0.02106 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02183 Eigenvalues --- 0.02196 0.02200 0.02204 0.02241 0.02254 Eigenvalues --- 0.02258 0.02315 0.02442 0.02457 0.02517 Eigenvalues --- 0.02553 0.03072 0.04575 0.05527 0.06553 Eigenvalues --- 0.06789 0.07368 0.09174 0.12627 0.13739 Eigenvalues --- 0.15990 0.15993 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16146 Eigenvalues --- 0.16447 0.17442 0.19725 0.22001 0.22026 Eigenvalues --- 0.22101 0.22977 0.23459 0.23555 0.23651 Eigenvalues --- 0.23763 0.24073 0.24592 0.24853 0.24963 Eigenvalues --- 0.24977 0.24988 0.24998 0.24999 0.25000 Eigenvalues --- 0.26106 0.27102 0.27536 0.27915 0.32443 Eigenvalues --- 0.34339 0.34403 0.34893 0.35000 0.35255 Eigenvalues --- 0.35299 0.35315 0.35382 0.35458 0.35527 Eigenvalues --- 0.35734 0.35770 0.35821 0.35945 0.36740 Eigenvalues --- 0.40092 0.41000 0.41520 0.42342 0.42495 Eigenvalues --- 0.42781 0.43721 0.44347 0.45318 0.45433 Eigenvalues --- 0.46181 0.46513 0.46619 0.46911 0.47557 Eigenvalues --- 0.48121 0.48511 0.51517 0.51786 0.52198 Eigenvalues --- 0.53831 0.53887 0.54103 0.55608 0.56717 Eigenvalues --- 0.59668 0.63103 1.26199 RFO step: Lambda=-2.85702809D-04 EMin= 2.29933145D-03 Quartic linear search produced a step of -0.77829. Iteration 1 RMS(Cart)= 0.08997674 RMS(Int)= 0.00377919 Iteration 2 RMS(Cart)= 0.00596418 RMS(Int)= 0.00003151 Iteration 3 RMS(Cart)= 0.00002536 RMS(Int)= 0.00002830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35423 0.00104 0.00933 -0.00358 0.00575 3.35998 R2 3.17898 0.00427 0.01881 -0.00407 0.01474 3.19372 R3 2.55472 -0.00285 -0.01074 0.00310 -0.00764 2.54708 R4 2.59151 0.00201 -0.01288 0.00654 -0.00634 2.58517 R5 1.81687 0.00563 0.00857 -0.00032 0.00826 1.82513 R6 2.66582 -0.00143 0.00544 -0.00417 0.00127 2.66709 R7 2.57130 -0.00087 -0.00108 -0.00035 -0.00142 2.56988 R8 2.50300 -0.00651 -0.00779 -0.00124 -0.00903 2.49397 R9 2.55722 -0.00423 -0.00054 -0.00326 -0.00382 2.55340 R10 2.49493 0.00013 -0.00095 0.00042 -0.00052 2.49441 R11 2.53785 0.00441 0.00661 0.00057 0.00716 2.54501 R12 2.72392 -0.00219 -0.00532 0.00031 -0.00502 2.71891 R13 2.53395 0.00151 -0.00437 0.00318 -0.00118 2.53277 R14 2.53182 0.00069 0.00574 -0.00213 0.00361 2.53543 R15 2.19865 -0.00151 -0.00096 -0.00004 -0.00099 2.19765 R16 2.04324 -0.00022 0.00037 -0.00059 -0.00022 2.04302 R17 2.03804 0.00063 0.00192 -0.00030 0.00162 2.03965 R18 2.92859 -0.00094 -0.00320 0.00091 -0.00229 2.92630 R19 2.05255 0.00172 0.00281 -0.00045 0.00236 2.05491 R20 2.05993 0.00187 0.00389 0.00050 0.00439 2.06432 R21 2.96715 -0.00033 -0.00162 -0.00149 -0.00311 2.96404 R22 2.78157 0.00314 0.00069 0.00095 0.00164 2.78321 R23 2.63758 0.00118 0.00127 0.00131 0.00260 2.64018 R24 2.64041 0.00089 -0.00086 -0.00089 -0.00178 2.63863 R25 2.62354 -0.00001 0.00122 -0.00060 0.00067 2.62421 R26 2.04585 0.00079 0.00138 -0.00029 0.00109 2.04694 R27 2.64909 -0.00414 0.00066 -0.00420 -0.00351 2.64558 R28 2.61601 -0.00206 -0.01469 0.00533 -0.00939 2.60662 R29 2.05931 0.00023 -0.00045 0.00041 -0.00004 2.05928 R30 2.58657 0.00075 -0.00652 0.00352 -0.00304 2.58352 R31 2.61251 0.00088 0.00510 -0.00153 0.00357 2.61608 R32 2.05063 -0.00235 -0.00092 -0.00025 -0.00118 2.04945 R33 2.65349 -0.00137 -0.01072 0.00378 -0.00694 2.64655 R34 2.04348 0.00058 0.00078 0.00037 0.00115 2.04463 R35 2.77735 -0.00013 0.00007 -0.00018 -0.00011 2.77724 R36 2.65152 -0.00103 -0.00142 -0.00028 -0.00170 2.64982 R37 2.65369 -0.00201 -0.00179 -0.00113 -0.00292 2.65077 R38 2.61877 0.00150 0.00053 0.00118 0.00171 2.62048 R39 2.04706 0.00117 0.00296 -0.00005 0.00292 2.04998 R40 2.65171 -0.00165 -0.00130 -0.00100 -0.00230 2.64941 R41 2.04784 0.00079 0.00202 -0.00005 0.00197 2.04981 R42 2.65198 -0.00094 -0.00134 -0.00028 -0.00162 2.65036 R43 2.69939 0.00147 0.00152 0.00083 0.00235 2.70174 R44 2.61629 0.00194 0.00159 0.00105 0.00264 2.61893 R45 2.04841 0.00061 0.00185 -0.00018 0.00167 2.05008 R46 2.04758 0.00084 0.00161 0.00024 0.00185 2.04943 A1 1.54909 0.00104 -0.00027 0.00203 0.00169 1.55078 A2 1.92246 -0.00397 -0.02012 0.00062 -0.01949 1.90296 A3 1.79521 -0.00352 -0.00394 -0.00671 -0.01065 1.78456 A4 1.79488 -0.00523 -0.00531 -0.00788 -0.01321 1.78167 A5 1.91464 0.00172 -0.00069 0.00429 0.00363 1.91827 A6 2.11978 -0.00380 -0.00965 -0.00196 -0.01154 2.10824 A7 2.24076 0.00208 0.00786 -0.00102 0.00692 2.24768 A8 1.94806 0.00257 0.00573 0.00141 0.00710 1.95516 A9 1.99823 0.00593 0.00734 0.00900 0.01634 2.01457 A10 2.15762 -0.00297 -0.00424 -0.00418 -0.00842 2.14920 A11 2.12727 -0.00296 -0.00308 -0.00483 -0.00792 2.11936 A12 1.92171 0.00110 0.00257 0.00131 0.00385 1.92556 A13 2.22650 -0.00167 -0.00522 -0.00192 -0.00712 2.21938 A14 2.13495 0.00057 0.00266 0.00061 0.00328 2.13824 A15 1.92741 0.00177 0.00475 0.00021 0.00494 1.93235 A16 1.89016 -0.00102 -0.00586 -0.00365 -0.00952 1.88064 A17 1.91159 -0.00010 0.00421 0.00117 0.00537 1.91696 A18 1.93945 -0.00160 -0.00772 -0.00147 -0.00920 1.93025 A19 1.88325 0.00034 0.00192 0.00299 0.00490 1.88814 A20 1.91197 0.00064 0.00288 0.00082 0.00372 1.91569 A21 1.82383 0.00479 0.00211 0.00097 0.00314 1.82697 A22 1.96230 -0.00326 -0.01204 0.00226 -0.00975 1.95256 A23 1.97491 -0.00524 -0.01049 -0.00456 -0.01502 1.95989 A24 1.91365 -0.00562 -0.00862 0.00148 -0.00710 1.90655 A25 1.93648 0.00007 0.01799 -0.00382 0.01416 1.95064 A26 1.85384 0.00874 0.01071 0.00357 0.01427 1.86811 A27 2.08259 -0.00867 -0.00141 -0.00103 -0.00238 2.08021 A28 2.12770 0.01012 -0.00706 0.00575 -0.00125 2.12645 A29 2.06990 -0.00155 0.00633 -0.00436 0.00203 2.07193 A30 2.07199 0.00194 0.00696 -0.00073 0.00636 2.07835 A31 2.12981 -0.00135 -0.00171 0.00195 0.00026 2.13007 A32 2.08036 -0.00058 -0.00638 -0.00091 -0.00727 2.07308 A33 2.06266 0.00116 0.00586 -0.00060 0.00518 2.06785 A34 2.09438 -0.00084 -0.00102 -0.00098 -0.00208 2.09230 A35 2.12572 -0.00034 -0.00540 0.00138 -0.00397 2.12174 A36 2.07348 -0.00091 -0.01807 0.00669 -0.01137 2.06211 A37 2.06455 0.00045 0.00974 -0.00397 0.00578 2.07033 A38 2.14441 0.00047 0.00768 -0.00272 0.00497 2.14938 A39 2.08345 0.00367 0.04068 -0.01389 0.02668 2.11013 A40 2.05463 0.00530 0.01273 -0.00349 0.00927 2.06390 A41 2.09055 -0.00253 0.01769 -0.00779 0.00994 2.10049 A42 2.13764 -0.00287 -0.03148 0.01117 -0.02039 2.11726 A43 2.22588 -0.00312 0.00013 -0.00419 -0.00407 2.22181 A44 2.04759 0.00207 0.00160 0.00001 0.00160 2.04919 A45 2.00964 0.00105 -0.00167 0.00422 0.00254 2.01218 A46 1.97469 -0.00254 -0.00471 -0.00149 -0.00623 1.96846 A47 2.19425 0.00003 -0.00032 -0.00084 -0.00116 2.19309 A48 2.11197 0.00253 0.00563 0.00247 0.00810 2.12007 A49 1.95238 -0.00079 -0.00315 0.00021 -0.00301 1.94937 A50 2.09536 0.00124 0.00470 0.00067 0.00538 2.10074 A51 2.23528 -0.00044 -0.00164 -0.00062 -0.00225 2.23303 A52 2.00046 -0.00028 0.00239 -0.00193 0.00041 2.00087 A53 2.09856 -0.00034 -0.00529 0.00207 -0.00322 2.09534 A54 2.18411 0.00062 0.00288 -0.00023 0.00266 2.18677 A55 2.11453 0.00195 0.00530 0.00096 0.00627 2.12079 A56 2.08163 -0.00074 -0.00059 -0.00102 -0.00162 2.08001 A57 2.08703 -0.00121 -0.00471 0.00006 -0.00465 2.08238 A58 2.10127 0.00082 0.00308 -0.00005 0.00303 2.10430 A59 2.11141 -0.00096 -0.00488 0.00019 -0.00469 2.10672 A60 2.07045 0.00013 0.00178 -0.00014 0.00164 2.07209 A61 2.08422 0.00091 0.00330 0.00000 0.00330 2.08752 A62 2.09846 0.00052 0.00302 0.00036 0.00338 2.10184 A63 2.10051 -0.00143 -0.00632 -0.00036 -0.00669 2.09382 A64 2.10778 -0.00212 -0.00767 -0.00005 -0.00772 2.10006 A65 2.08778 0.00078 0.00274 0.00022 0.00296 2.09074 A66 2.08762 0.00134 0.00492 -0.00017 0.00476 2.09238 A67 2.08120 0.00151 0.00563 0.00007 0.00570 2.08690 A68 2.10053 -0.00154 -0.00665 -0.00028 -0.00693 2.09359 A69 2.10146 0.00002 0.00103 0.00021 0.00123 2.10269 A70 2.10486 0.00009 0.00036 -0.00003 0.00033 2.10519 A71 2.08439 -0.00106 -0.00577 0.00005 -0.00571 2.07868 A72 2.09392 0.00097 0.00541 -0.00003 0.00539 2.09931 A73 3.13928 0.00020 0.00280 -0.00535 -0.00254 3.13674 A74 3.14105 0.00001 0.00047 -0.00151 -0.00104 3.14001 D1 -0.01305 0.00027 0.00027 0.01558 0.01583 0.00278 D2 3.05615 0.00076 0.01086 0.01777 0.02860 3.08475 D3 0.00872 -0.00035 -0.00195 -0.01747 -0.01946 -0.01073 D4 3.13171 -0.00019 -0.00647 -0.00379 -0.01025 3.12146 D5 -2.90711 0.00245 0.00929 -0.00245 0.00685 -2.90025 D6 -0.83291 -0.00306 -0.00591 0.00111 -0.00479 -0.83770 D7 1.26744 0.00215 -0.00817 0.00412 -0.00407 1.26337 D8 0.00262 0.00011 0.00015 0.00339 0.00353 0.00615 D9 3.13295 0.00018 0.00184 0.00246 0.00431 3.13725 D10 -0.01042 -0.00007 -0.00132 -0.00182 -0.00311 -0.01353 D11 3.13835 -0.00030 -0.00534 -0.00099 -0.00629 3.13206 D12 -0.01227 0.00005 -0.00178 0.00211 0.00030 -0.01197 D13 -3.02895 -0.00010 0.01496 -0.00802 0.00705 -3.02190 D14 0.00594 -0.00008 0.00105 -0.00345 -0.00239 0.00355 D15 -3.12461 -0.00015 -0.00060 -0.00254 -0.00314 -3.12775 D16 0.01492 0.00007 0.00211 -0.00007 0.00205 0.01697 D17 -3.13340 0.00028 0.00587 -0.00086 0.00500 -3.12840 D18 3.02051 -0.00030 -0.01811 0.01091 -0.00713 3.01338 D19 -0.12781 -0.00009 -0.01435 0.01012 -0.00418 -0.13199 D20 1.77209 -0.00127 -0.03278 0.00551 -0.02727 1.74482 D21 -0.35522 0.00027 -0.02242 0.00955 -0.01288 -0.36810 D22 -2.43947 0.00016 -0.02484 0.01004 -0.01480 -2.45427 D23 -1.21930 -0.00131 -0.01141 -0.00705 -0.01845 -1.23776 D24 2.93658 0.00023 -0.00105 -0.00302 -0.00407 2.93251 D25 0.85233 0.00012 -0.00347 -0.00253 -0.00599 0.84634 D26 0.01367 -0.00008 0.00161 -0.00891 -0.00733 0.00635 D27 -3.05935 -0.00044 -0.00822 -0.01084 -0.01909 -3.07844 D28 -0.00701 -0.00021 -0.00321 -0.00474 -0.00796 -0.01497 D29 -3.13829 -0.00002 -0.00174 0.00355 0.00179 -3.13651 D30 1.20326 0.00060 -0.00278 0.02543 0.02267 1.22592 D31 -0.90364 0.00460 0.01451 0.02145 0.03597 -0.86767 D32 -2.94592 -0.00271 -0.00414 0.01846 0.01430 -2.93162 D33 -2.98196 -0.00056 -0.01206 0.02003 0.00799 -2.97397 D34 1.19433 0.00344 0.00524 0.01605 0.02130 1.21562 D35 -0.84795 -0.00388 -0.01341 0.01305 -0.00037 -0.84833 D36 -0.88556 -0.00052 -0.01193 0.02205 0.01013 -0.87543 D37 -2.99246 0.00348 0.00537 0.01807 0.02344 -2.96902 D38 1.24845 -0.00383 -0.01328 0.01507 0.00177 1.25021 D39 -0.19951 0.00183 0.11618 -0.00431 0.11186 -0.08766 D40 3.02631 0.00327 0.14087 -0.00908 0.13185 -3.12502 D41 1.82124 0.00226 0.10649 -0.00082 0.10559 1.92683 D42 -1.23612 0.00370 0.13118 -0.00560 0.12559 -1.11053 D43 -2.36843 0.00437 0.12951 -0.00251 0.12696 -2.24146 D44 0.85740 0.00581 0.15420 -0.00729 0.14696 1.00436 D45 0.13172 0.00139 0.00611 -0.00898 -0.00285 0.12887 D46 -3.02346 0.00162 0.01703 -0.00548 0.01156 -3.01190 D47 -1.91179 -0.00132 -0.00181 -0.00467 -0.00650 -1.91828 D48 1.21622 -0.00109 0.00911 -0.00117 0.00791 1.22413 D49 2.29280 0.00014 -0.00817 -0.00650 -0.01465 2.27815 D50 -0.86238 0.00037 0.00275 -0.00300 -0.00024 -0.86262 D51 -3.08105 -0.00008 0.01773 -0.00432 0.01337 -3.06768 D52 0.01140 0.00030 -0.00362 0.00309 -0.00057 0.01083 D53 -0.02089 -0.00089 -0.00702 0.00078 -0.00615 -0.02704 D54 3.07156 -0.00051 -0.02837 0.00819 -0.02009 3.05147 D55 0.01630 0.00280 0.01066 0.00707 0.01776 0.03407 D56 3.12878 -0.00112 -0.01534 0.00278 -0.01254 3.11624 D57 -3.04165 0.00457 0.03567 0.00217 0.03788 -3.00377 D58 0.07083 0.00064 0.00968 -0.00212 0.00757 0.07840 D59 3.11519 0.00113 0.01308 0.00946 0.02256 3.13775 D60 -0.05773 0.00025 -0.00267 0.00188 -0.00077 -0.05850 D61 0.02132 0.00079 0.03363 0.00218 0.03583 0.05716 D62 3.13159 -0.00010 0.01788 -0.00541 0.01250 -3.13909 D63 -3.08492 -0.00048 -0.00896 -0.01005 -0.01899 -3.10391 D64 0.09714 -0.00055 0.00508 -0.01008 -0.00498 0.09216 D65 0.08856 0.00038 0.00687 -0.00234 0.00454 0.09309 D66 -3.01256 0.00032 0.02091 -0.00237 0.01854 -2.99402 D67 -0.03877 -0.00054 -0.00353 0.00075 -0.00277 -0.04154 D68 3.06039 -0.00047 -0.01824 0.00076 -0.01746 3.04294 D69 3.07164 -0.00394 -0.03146 -0.00297 -0.03437 3.03727 D70 -0.04026 -0.00006 -0.00471 0.00133 -0.00340 -0.04366 D71 0.07993 -0.00019 -0.00326 0.00063 -0.00262 0.07731 D72 -3.13934 0.00013 0.00777 0.00281 0.01059 -3.12875 D73 -3.04833 -0.00042 -0.01397 -0.00278 -0.01677 -3.06509 D74 0.01559 -0.00010 -0.00295 -0.00060 -0.00355 0.01204 D75 -0.00308 0.00040 0.00337 0.01690 0.02026 0.01717 D76 3.12762 0.00019 0.00174 0.00815 0.00987 3.13749 D77 -3.12422 0.00021 0.00823 0.00184 0.01008 -3.11414 D78 0.00649 -0.00000 0.00660 -0.00691 -0.00030 0.00618 D79 -2.97093 -0.00009 -0.00116 -0.00418 -0.00535 -2.97628 D80 0.16980 -0.00013 -0.00165 -0.00447 -0.00613 0.16368 D81 0.18212 0.00013 0.00049 0.00504 0.00553 0.18766 D82 -2.96033 0.00009 0.00000 0.00475 0.00475 -2.95558 D83 -3.13900 -0.00001 0.00189 -0.00080 0.00108 -3.13792 D84 0.01323 0.00006 0.00460 -0.00094 0.00366 0.01689 D85 0.00346 0.00004 0.00238 -0.00051 0.00186 0.00532 D86 -3.12750 0.00011 0.00509 -0.00065 0.00444 -3.12306 D87 3.13963 -0.00001 -0.00197 0.00043 -0.00154 3.13809 D88 0.00239 -0.00006 -0.00391 0.00076 -0.00314 -0.00076 D89 -0.00281 -0.00005 -0.00245 0.00015 -0.00230 -0.00510 D90 -3.14005 -0.00010 -0.00438 0.00048 -0.00390 3.13923 D91 -0.00163 -0.00000 -0.00058 0.00038 -0.00019 -0.00182 D92 -3.13981 0.00003 0.00047 0.00037 0.00084 -3.13896 D93 3.12958 -0.00008 -0.00328 0.00052 -0.00276 3.12682 D94 -0.00860 -0.00004 -0.00224 0.00051 -0.00172 -0.01032 D95 -0.00088 -0.00002 -0.00119 0.00011 -0.00108 -0.00196 D96 3.14093 0.00003 0.00011 0.00043 0.00054 3.14147 D97 3.13730 -0.00005 -0.00221 0.00012 -0.00209 3.13521 D98 -0.00408 -0.00000 -0.00091 0.00044 -0.00048 -0.00455 D99 0.00152 0.00001 0.00112 -0.00047 0.00065 0.00217 D100 3.13970 0.00006 0.00218 -0.00007 0.00211 -3.14137 D101 -3.14029 -0.00004 -0.00018 -0.00079 -0.00097 -3.14126 D102 -0.00211 0.00001 0.00088 -0.00038 0.00049 -0.00161 D103 0.00034 0.00003 0.00072 0.00033 0.00105 0.00139 D104 3.13756 0.00007 0.00265 0.00000 0.00265 3.14021 D105 -3.13784 -0.00001 -0.00033 -0.00007 -0.00040 -3.13824 D106 -0.00062 0.00003 0.00160 -0.00040 0.00119 0.00057 Item Value Threshold Converged? Maximum Force 0.010123 0.000002 NO RMS Force 0.002204 0.000001 NO Maximum Displacement 0.545767 0.000006 NO RMS Displacement 0.091251 0.000004 NO Predicted change in Energy=-4.476168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188024 5.329691 7.765680 2 9 0 -0.088333 7.392357 1.289944 3 9 0 3.000176 10.144059 4.841622 4 8 0 2.689870 5.899524 5.084609 5 1 0 1.739414 5.731171 5.051605 6 7 0 4.812365 6.223105 1.527418 7 7 0 4.820582 8.222007 2.593960 8 7 0 4.681611 7.208892 3.477153 9 7 0 1.886259 7.712612 8.782590 10 7 0 -0.088230 9.162910 15.977296 11 6 0 4.896911 7.577850 1.444353 12 6 0 4.666382 6.030726 2.824887 13 6 0 4.413605 7.473773 4.865717 14 6 0 2.907867 7.290848 5.177558 15 6 0 2.061463 8.086637 4.123749 16 6 0 1.308394 7.381225 3.181815 17 6 0 0.630828 8.085314 2.195115 18 6 0 0.628637 9.484945 2.163916 19 6 0 1.412672 10.157471 3.078054 20 6 0 2.133100 9.477238 4.020044 21 6 0 2.556354 7.824025 6.504708 22 6 0 2.199182 7.102569 7.630943 23 6 0 1.751344 5.489843 9.390460 24 6 0 1.645987 6.834360 9.768026 25 6 0 1.279695 7.313786 11.108120 26 6 0 1.213228 6.443064 12.205231 27 6 0 0.861209 6.915805 13.460431 28 6 0 0.571857 8.276873 13.631872 29 6 0 0.639485 9.157872 12.542697 30 6 0 0.992145 8.674252 11.292735 31 6 0 0.208351 8.768494 14.924241 32 1 0 5.027805 8.105686 0.509968 33 1 0 4.552055 5.086545 3.335205 34 1 0 1.281915 6.298550 3.161353 35 1 0 -0.028501 9.990274 1.456592 36 1 0 2.573650 8.901072 6.630650 37 1 0 1.581189 4.612327 10.000113 38 1 0 1.447686 5.390009 12.091666 39 1 0 0.812874 6.240653 14.308039 40 1 0 0.414554 10.209940 12.682214 41 1 0 1.046758 9.345015 10.442288 42 1 0 4.726396 8.493977 5.075032 43 1 0 4.978183 6.778657 5.491328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167395 0.000000 3 F 5.691032 5.452080 0.000000 4 O 2.786522 4.934212 4.262794 0.000000 5 H 2.780043 4.500033 4.594257 0.965815 0.000000 6 N 6.826512 5.043846 5.444433 4.154912 4.701587 7 N 6.484023 5.146477 3.472772 4.017113 4.662390 8 N 5.304794 5.250706 3.647493 2.874960 3.649532 9 N 2.608348 7.755084 4.762770 4.196206 4.227046 10 N 9.343743 14.793687 11.597592 11.705475 11.596889 11 C 7.235431 4.991082 4.660951 4.575944 5.137341 12 C 5.571817 5.178552 4.874728 3.005022 3.689871 13 C 4.237935 5.749802 3.021388 2.344661 3.197267 14 C 3.326063 4.909283 2.874401 1.411363 1.952880 15 C 4.569511 3.624100 2.372659 2.470143 2.552029 16 C 5.098467 2.351626 3.640102 2.779305 2.530726 17 C 6.406989 1.347856 4.105635 4.167314 3.863999 18 C 7.146859 2.378403 3.637134 5.063040 4.864504 19 C 6.773660 3.618869 2.372872 4.877254 4.857344 20 C 5.588824 4.090836 1.368014 3.774034 3.905397 21 C 2.819117 5.862975 2.888839 2.395457 2.675619 22 C 1.778026 6.747220 4.203875 2.858655 2.957212 23 C 1.690044 8.521874 6.626707 4.425949 4.345578 24 C 2.562659 8.671627 6.087478 4.888559 4.844624 25 C 3.991691 9.913337 7.087983 6.345976 6.276733 26 C 4.679683 11.033526 8.432869 7.292404 7.208191 27 C 6.058579 12.216771 9.448845 8.633147 8.537151 28 C 6.760923 12.391183 9.308685 9.121045 9.025783 29 C 6.314494 11.413642 8.114924 8.393092 8.310751 30 C 5.005630 10.142314 6.914433 7.008725 6.940594 31 C 8.184709 13.706781 10.552046 10.545486 10.442146 32 H 8.271388 5.224181 5.198987 5.591102 6.089195 33 H 5.027611 5.570732 5.500551 2.681246 3.357457 34 H 4.791612 2.564403 4.534718 2.416707 2.025902 35 H 8.150989 2.603945 4.544774 6.106250 5.847188 36 H 3.767196 6.155121 2.219811 3.378318 3.638351 37 H 2.423953 9.294240 7.695687 5.200791 5.075881 38 H 4.389292 11.092608 8.807630 7.134527 7.054356 39 H 6.747099 13.099977 10.470622 9.418659 9.316631 40 H 7.150827 11.746297 8.256190 9.026647 8.946553 41 H 4.958784 9.426914 5.985129 6.578445 6.526798 42 H 4.867816 6.222706 2.399393 3.298290 4.068870 43 H 3.880357 6.610433 3.957342 2.484888 3.432230 6 7 8 9 10 6 N 0.000000 7 N 2.265653 0.000000 8 N 2.188684 1.351201 0.000000 9 N 7.963557 6.867961 6.017923 0.000000 10 N 15.538894 14.286197 13.521211 7.600379 0.000000 11 C 1.359919 1.319985 2.077200 7.932963 15.445726 12 C 1.319752 2.208805 1.346759 6.786166 14.331880 13 C 3.587118 2.426183 1.438784 4.667592 12.107307 14 C 4.253317 3.346717 2.458508 3.770654 11.362903 15 C 4.216770 3.157740 2.837904 4.677114 12.094880 16 C 4.044265 3.658955 3.390504 5.640251 12.994203 17 C 4.625893 4.210914 4.338269 6.716386 13.842932 18 C 5.343062 4.399132 4.830281 6.966321 13.835717 19 C 5.426013 3.948952 4.420335 6.224416 13.024296 20 C 4.897043 3.291183 3.454712 5.084946 12.165894 21 C 5.694378 4.536416 3.749826 2.377012 9.925540 22 C 6.697403 5.787580 4.840220 1.340285 8.896002 23 C 8.469649 7.942126 6.819736 2.308335 7.762851 24 C 8.849135 7.966859 6.995025 1.341693 6.854537 25 C 10.269332 9.265726 8.355579 2.436200 5.385105 26 C 11.270219 10.418933 9.423137 3.712033 4.829061 27 C 12.589212 11.638857 10.693326 4.854670 3.505071 28 C 12.989136 11.827518 11.006770 5.055846 2.592642 29 C 12.139282 10.832119 10.115404 4.216827 3.510849 30 C 10.768641 9.514734 8.766001 2.832847 4.832298 31 C 14.392734 13.176007 12.388633 6.453692 1.162948 32 H 2.150751 2.097496 3.119018 8.857770 16.325739 33 H 2.151191 3.233059 2.131031 6.608835 14.070233 34 H 3.890953 4.067405 3.533608 5.827787 13.203418 35 H 6.134376 5.285261 5.831287 7.907232 14.544379 36 H 6.182743 4.669550 4.153494 2.552605 9.721829 37 H 9.209867 8.852941 7.674879 3.344726 7.695550 38 H 11.118383 10.469148 9.379576 4.066548 5.629560 39 H 13.391807 12.538227 11.541780 5.818024 3.483963 40 H 12.635864 11.186503 10.580511 4.858974 3.493798 41 H 10.168629 8.780612 8.141761 2.474691 5.653112 42 H 4.213053 2.497711 2.051016 4.735282 11.936810 43 H 4.006084 3.240808 2.080855 4.611364 11.887335 11 12 13 14 15 11 C 0.000000 12 C 2.086291 0.000000 13 C 3.456898 2.512224 0.000000 14 C 4.239750 3.196145 1.548532 0.000000 15 C 3.934182 3.563624 2.541396 1.568500 0.000000 16 C 3.991852 3.636939 3.533614 2.559194 1.397125 17 C 4.361263 4.572049 4.670706 3.835498 2.401322 18 C 4.730005 5.354615 5.066609 4.369323 2.801643 19 C 4.632855 5.261250 4.404948 3.855003 2.408892 20 C 4.228535 4.441213 3.151149 2.592374 1.396302 21 C 5.580860 4.605347 2.501669 1.472809 2.445986 22 C 6.765909 5.507641 3.562014 2.560622 3.645239 23 C 8.797442 7.203941 5.612212 4.725433 5.880286 24 C 8.966873 7.614184 5.665791 4.782586 5.796437 25 C 10.321936 9.040345 6.986743 6.150044 7.070353 26 C 11.430387 10.004256 8.072994 7.278649 8.290427 27 C 12.692963 11.330380 9.316650 8.540226 9.486047 28 C 12.951075 11.772903 9.604659 8.826359 9.625981 29 C 11.991471 10.974096 8.718727 7.929478 8.605130 30 C 10.650818 9.601704 7.379303 6.555852 7.272077 31 C 14.321578 13.181949 10.978815 10.220991 10.979507 32 H 1.081120 3.129686 4.443996 5.190808 4.675357 33 H 3.146561 1.079339 2.839101 3.310071 3.978115 34 H 4.201534 3.411679 3.754130 2.773708 2.175121 35 H 5.484489 6.292232 6.138992 5.454791 3.886581 36 H 5.834906 5.205981 2.921918 2.194538 2.685180 37 H 9.643099 7.938144 6.524758 5.673763 6.843474 38 H 11.403906 9.830753 8.084126 7.317801 8.434229 39 H 13.562516 12.114304 10.180535 9.426431 10.425276 40 H 12.381799 11.520016 9.196556 8.429566 8.970399 41 H 9.945319 9.061511 6.777562 5.949850 6.522045 42 H 3.748359 3.336819 1.087413 2.182905 2.858799 43 H 4.125932 2.786849 1.092393 2.155689 3.476829 16 17 18 19 20 16 C 0.000000 17 C 1.388673 0.000000 18 C 2.433891 1.399981 0.000000 19 C 2.780141 2.384260 1.379366 0.000000 20 C 2.403339 2.743108 2.389285 1.367142 0.000000 21 C 3.577024 4.727422 5.031623 4.300574 3.014268 22 C 4.545976 5.742277 6.166905 5.538937 4.322269 23 C 6.505445 7.730784 8.333322 7.857984 6.699733 24 C 6.617493 7.742378 8.116840 7.473501 6.345185 25 C 7.926644 8.969835 9.226949 8.519752 7.459869 26 C 9.072554 10.160639 10.508224 9.856061 8.777793 27 C 10.298862 11.328203 11.587313 10.890650 9.864053 28 C 10.514198 11.438513 11.531551 10.752985 9.811503 29 C 9.551442 10.403024 10.383939 9.548638 8.658435 30 C 8.219426 9.123820 9.171952 8.358096 7.405309 31 C 11.875150 12.754445 12.787331 11.987985 11.095426 32 H 4.636553 4.708878 4.898018 4.886110 4.751958 33 H 3.976232 5.066403 6.009247 5.969601 5.059499 34 H 1.083192 2.133085 3.402171 3.862034 3.400871 35 H 3.401591 2.146860 1.089723 2.175793 3.392199 36 H 3.975584 4.910599 4.906699 3.943012 2.709485 37 H 7.364129 8.595511 9.276623 8.870846 7.728724 38 H 9.130706 10.289492 10.770309 10.196819 9.073385 39 H 11.195504 12.253931 12.571360 11.908559 10.865602 40 H 9.952797 10.702339 10.545428 9.656028 8.861345 41 H 7.525915 8.353185 8.290105 7.417945 6.514816 42 H 4.062662 5.023405 5.123304 4.211401 2.967320 43 H 4.377703 5.609978 6.108536 5.472946 4.188259 21 22 23 24 25 21 C 0.000000 22 C 1.384369 0.000000 23 C 3.797896 2.428445 0.000000 24 C 3.529511 2.223754 1.400494 0.000000 25 C 4.804332 3.602891 2.549426 1.469650 0.000000 26 C 6.017225 4.725585 3.020121 2.506064 1.402222 27 C 7.216680 5.983977 4.403450 3.775760 2.422166 28 C 7.412136 6.327584 5.210403 4.261913 2.792471 29 C 6.473859 5.548175 4.962586 3.756402 2.422506 30 C 5.108311 4.163634 3.786225 2.477388 1.402725 31 C 8.791682 7.741505 6.614613 5.691592 4.222172 32 H 6.490324 7.727589 9.820437 9.938038 11.269261 33 H 4.639220 5.296577 6.683768 7.271951 8.722795 34 H 3.889639 4.633040 6.298900 6.638356 8.011355 35 H 6.071046 7.171055 9.293439 9.046748 10.100840 36 H 1.084523 2.091752 4.464216 3.869753 4.923569 37 H 4.846009 3.492303 1.081971 2.235060 2.935380 38 H 6.194165 4.836905 2.720052 2.743132 2.167142 39 H 8.150997 6.873744 5.062313 4.653846 3.407201 40 H 6.959991 6.193221 5.907789 4.626387 3.407925 41 H 4.482948 3.776281 4.057725 2.667788 2.150228 42 H 2.683634 3.854285 6.041414 5.853839 7.047748 43 H 2.825772 3.522175 5.222717 5.421880 6.746372 26 27 28 29 30 26 C 0.000000 27 C 1.386698 0.000000 28 C 2.410294 1.402006 0.000000 29 C 2.795218 2.432747 1.402510 0.000000 30 C 2.420687 2.794313 2.409588 1.385879 0.000000 31 C 3.716237 2.449779 1.429701 2.451375 3.716322 32 H 12.413479 13.656164 13.858901 12.851109 11.527267 33 H 9.574198 10.931090 11.490932 10.801010 9.426924 34 H 9.045292 10.326132 10.679405 9.828431 8.476279 35 H 11.386739 12.423209 12.309899 11.137362 9.976139 36 H 6.242476 7.315713 7.308482 6.225693 4.928250 37 H 2.889557 4.218790 5.257121 5.292780 4.303148 38 H 1.084801 2.132025 3.387225 3.879872 3.410581 39 H 2.150129 1.084715 2.159047 3.414185 3.878995 40 H 3.880045 3.414154 2.159478 1.084853 2.150023 41 H 3.399558 3.878747 3.397044 2.147700 1.084512 42 H 8.209039 9.367241 9.514559 8.538713 7.255134 43 H 7.704804 8.970780 9.377037 8.614336 7.289589 31 32 33 34 35 31 C 0.000000 32 H 15.213077 0.000000 33 H 12.912407 4.162152 0.000000 34 H 12.067257 4.932269 3.491847 0.000000 35 H 13.525030 5.478503 6.968303 4.272263 0.000000 36 H 8.625304 6.642157 5.415224 4.525231 5.893083 37 H 6.588281 10.683892 7.312450 7.049932 10.222777 38 H 4.579694 12.422877 9.295418 8.977940 11.681026 39 H 2.671167 14.547534 11.649743 11.156700 13.413697 40 H 2.673382 13.186111 11.433926 10.329476 11.236510 41 H 4.595999 10.771984 8.996238 7.896091 9.072777 42 H 10.839511 4.591451 3.829880 4.510711 6.159632 43 H 10.755957 5.155328 2.773750 4.395643 7.187521 36 37 38 39 40 36 H 0.000000 37 H 5.543608 0.000000 38 H 6.589238 2.235443 0.000000 39 H 8.313872 4.669045 2.457415 0.000000 40 H 6.557154 6.315693 4.964660 4.307808 0.000000 41 H 4.130021 4.783248 4.303866 4.963446 2.482952 42 H 2.687003 7.015408 8.343723 10.278207 8.910989 43 H 3.403598 6.046626 7.612964 9.765943 9.182008 41 42 43 41 H 0.000000 42 H 6.562883 0.000000 43 H 6.823071 1.782981 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): 0.3401924 0.0578472 0.0550468 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 2815.8385739947 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7937128635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.037698 -0.016625 0.010836 Rot= 0.999999 0.000247 -0.000134 -0.001525 Ang= 0.18 deg. B after Tr= 0.018022 -0.021153 0.012497 Rot= 1.000000 0.000637 -0.000232 -0.000401 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2897 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3049 2923. Error on total polarization charges = 0.00814 SCF Done: E(RAPFD) = -1753.58396704 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000779871 -0.000218783 -0.000158459 2 9 0.000186275 0.000378021 0.000297626 3 9 0.000502622 -0.000585325 0.000832335 4 8 0.001156667 -0.000023245 -0.000458852 5 1 -0.001138224 0.000151824 -0.000339845 6 7 -0.000305331 0.000925057 0.000575325 7 7 -0.000267136 -0.000947871 -0.000255222 8 7 -0.000111612 -0.000123735 0.001375284 9 7 -0.000256880 -0.000542755 0.000531679 10 7 0.000113636 0.000051685 -0.000361701 11 6 0.000422851 0.000250670 -0.001329624 12 6 0.000350915 -0.000029662 -0.000021932 13 6 -0.000174192 0.000148020 -0.000635069 14 6 -0.000052081 0.000796474 -0.000850581 15 6 0.000468950 -0.000208689 0.000893745 16 6 -0.000271356 0.000120783 0.000302051 17 6 -0.000217053 0.000100997 -0.000279733 18 6 0.000164363 -0.000399602 0.000000466 19 6 -0.000300121 -0.000370726 -0.000163786 20 6 0.000067329 -0.000614752 -0.000456328 21 6 -0.000224179 0.000178386 0.000549588 22 6 0.000747528 0.000455441 -0.000290092 23 6 0.000807689 -0.000064190 0.000592004 24 6 -0.000602559 0.000378475 -0.000430453 25 6 0.000040692 -0.000230347 -0.000085103 26 6 -0.000098162 0.000478922 -0.000000349 27 6 0.000021144 0.000228710 -0.000387237 28 6 -0.000034781 0.000297802 0.000110414 29 6 0.000133792 -0.000576594 -0.000075798 30 6 -0.000007128 -0.000033984 0.000051969 31 6 -0.000179001 -0.000191155 0.000637621 32 1 0.000029140 0.000077338 -0.000214323 33 1 -0.000156895 -0.000220895 0.000091520 34 1 0.000140323 -0.000165476 -0.000224487 35 1 -0.000011335 0.000063033 -0.000043467 36 1 -0.000066323 0.000171091 -0.000146472 37 1 -0.000049102 0.000031650 0.000238540 38 1 0.000104822 -0.000206745 -0.000096520 39 1 -0.000040257 0.000010581 0.000192999 40 1 -0.000047165 0.000111266 0.000129274 41 1 0.000073044 -0.000036405 -0.000178990 42 1 -0.000157748 0.000501711 -0.000133006 43 1 0.000016711 -0.000117003 0.000214988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375284 RMS 0.000411608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002027546 RMS 0.000392253 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.33D-04 DEPred=-4.48D-04 R= 5.21D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 3.8633D-01 4.4019D-01 Trust test= 5.21D-01 RLast= 1.47D-01 DXMaxT set to 3.86D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00902 0.01146 0.01166 0.01200 Eigenvalues --- 0.01414 0.01510 0.01572 0.01633 0.01668 Eigenvalues --- 0.01690 0.01789 0.01805 0.01831 0.01960 Eigenvalues --- 0.02039 0.02063 0.02065 0.02111 0.02125 Eigenvalues --- 0.02132 0.02165 0.02166 0.02167 0.02188 Eigenvalues --- 0.02197 0.02200 0.02219 0.02237 0.02255 Eigenvalues --- 0.02264 0.02320 0.02448 0.02472 0.02516 Eigenvalues --- 0.02558 0.03070 0.04551 0.05513 0.06281 Eigenvalues --- 0.07094 0.07581 0.09234 0.12324 0.12681 Eigenvalues --- 0.15983 0.15989 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16015 0.16188 Eigenvalues --- 0.16288 0.17245 0.19780 0.22003 0.22056 Eigenvalues --- 0.22227 0.22987 0.23455 0.23579 0.23684 Eigenvalues --- 0.23800 0.24097 0.24663 0.24851 0.24946 Eigenvalues --- 0.24967 0.24995 0.24998 0.25000 0.25321 Eigenvalues --- 0.26670 0.27160 0.27892 0.28643 0.34209 Eigenvalues --- 0.34402 0.34892 0.34998 0.35062 0.35259 Eigenvalues --- 0.35301 0.35317 0.35382 0.35526 0.35724 Eigenvalues --- 0.35756 0.35787 0.35910 0.36178 0.37630 Eigenvalues --- 0.40108 0.41003 0.41546 0.42087 0.42313 Eigenvalues --- 0.43655 0.43806 0.44329 0.45322 0.45476 Eigenvalues --- 0.46183 0.46519 0.46574 0.46999 0.48019 Eigenvalues --- 0.48074 0.48839 0.51499 0.52038 0.52103 Eigenvalues --- 0.53859 0.54009 0.54085 0.55540 0.56938 Eigenvalues --- 0.59652 0.63414 1.26224 RFO step: Lambda=-1.33685310D-04 EMin= 2.44411557D-03 Quartic linear search produced a step of -0.20400. Iteration 1 RMS(Cart)= 0.02339450 RMS(Int)= 0.00014915 Iteration 2 RMS(Cart)= 0.00032338 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35998 0.00041 0.00127 -0.00137 -0.00010 3.35988 R2 3.19372 0.00049 0.00193 -0.00247 -0.00054 3.19318 R3 2.54708 -0.00049 -0.00126 0.00174 0.00049 2.54757 R4 2.58517 0.00053 -0.00208 0.00490 0.00282 2.58799 R5 1.82513 0.00111 0.00056 0.00063 0.00119 1.82632 R6 2.66709 -0.00008 0.00117 -0.00258 -0.00141 2.66568 R7 2.56988 -0.00040 0.00001 -0.00064 -0.00064 2.56924 R8 2.49397 0.00036 -0.00020 0.00042 0.00022 2.49419 R9 2.55340 0.00049 0.00064 -0.00087 -0.00023 2.55317 R10 2.49441 0.00020 -0.00014 0.00053 0.00038 2.49479 R11 2.54501 -0.00006 0.00027 -0.00035 -0.00008 2.54493 R12 2.71891 -0.00021 -0.00037 0.00021 -0.00016 2.71874 R13 2.53277 0.00024 -0.00091 0.00217 0.00127 2.53404 R14 2.53543 -0.00046 0.00077 -0.00211 -0.00134 2.53409 R15 2.19765 -0.00034 -0.00005 -0.00013 -0.00018 2.19747 R16 2.04302 0.00023 0.00014 0.00014 0.00028 2.04330 R17 2.03965 0.00025 0.00017 0.00021 0.00038 2.04003 R18 2.92630 -0.00022 -0.00037 0.00014 -0.00023 2.92607 R19 2.05491 0.00040 0.00026 0.00036 0.00061 2.05553 R20 2.06432 0.00021 0.00012 0.00036 0.00048 2.06481 R21 2.96404 -0.00203 0.00021 -0.00619 -0.00598 2.95805 R22 2.78321 0.00093 -0.00015 0.00226 0.00210 2.78531 R23 2.64018 0.00001 -0.00020 0.00057 0.00037 2.64056 R24 2.63863 -0.00157 0.00014 -0.00290 -0.00276 2.63586 R25 2.62421 0.00013 0.00018 -0.00012 0.00007 2.62428 R26 2.04694 0.00017 0.00014 0.00008 0.00022 2.04715 R27 2.64558 -0.00033 0.00089 -0.00253 -0.00164 2.64394 R28 2.60662 -0.00010 -0.00194 0.00361 0.00167 2.60830 R29 2.05928 0.00006 -0.00011 0.00037 0.00026 2.05953 R30 2.58352 -0.00001 -0.00109 0.00214 0.00104 2.58457 R31 2.61608 0.00038 0.00061 -0.00057 0.00004 2.61611 R32 2.04945 0.00015 -0.00000 0.00029 0.00029 2.04974 R33 2.64655 -0.00015 -0.00139 0.00245 0.00106 2.64761 R34 2.04463 0.00012 -0.00003 0.00035 0.00032 2.04495 R35 2.77724 -0.00011 0.00004 -0.00031 -0.00027 2.77697 R36 2.64982 -0.00022 -0.00003 -0.00037 -0.00040 2.64942 R37 2.65077 -0.00016 0.00013 -0.00065 -0.00052 2.65024 R38 2.62048 0.00006 -0.00021 0.00061 0.00040 2.62088 R39 2.04998 0.00023 0.00018 0.00021 0.00039 2.05037 R40 2.64941 -0.00018 0.00013 -0.00066 -0.00053 2.64888 R41 2.04981 0.00015 0.00013 0.00011 0.00024 2.05005 R42 2.65036 -0.00012 -0.00002 -0.00022 -0.00024 2.65012 R43 2.70174 0.00022 -0.00008 0.00066 0.00058 2.70232 R44 2.61893 0.00014 -0.00012 0.00060 0.00048 2.61941 R45 2.05008 0.00013 0.00014 0.00004 0.00018 2.05026 R46 2.04943 0.00012 0.00004 0.00023 0.00028 2.04971 A1 1.55078 0.00016 -0.00042 0.00167 0.00122 1.55200 A2 1.90296 -0.00060 -0.00130 -0.00075 -0.00205 1.90091 A3 1.78456 0.00084 0.00114 -0.00048 0.00065 1.78522 A4 1.78167 0.00098 0.00130 -0.00033 0.00097 1.78264 A5 1.91827 -0.00066 -0.00092 0.00029 -0.00063 1.91764 A6 2.10824 0.00037 -0.00017 0.00079 0.00062 2.10886 A7 2.24768 0.00029 0.00065 -0.00040 0.00026 2.24793 A8 1.95516 0.00053 0.00005 0.00158 0.00162 1.95678 A9 2.01457 -0.00105 -0.00141 0.00042 -0.00100 2.01358 A10 2.14920 0.00049 0.00061 -0.00016 0.00044 2.14964 A11 2.11936 0.00057 0.00081 -0.00022 0.00059 2.11995 A12 1.92556 -0.00011 -0.00011 0.00013 0.00001 1.92558 A13 2.21938 0.00004 0.00009 -0.00043 -0.00034 2.21903 A14 2.13824 0.00007 0.00003 0.00031 0.00034 2.13857 A15 1.93235 0.00005 0.00024 -0.00035 -0.00012 1.93223 A16 1.88064 0.00005 0.00041 -0.00108 -0.00068 1.87996 A17 1.91696 -0.00000 0.00001 0.00034 0.00035 1.91731 A18 1.93025 -0.00016 -0.00015 -0.00119 -0.00134 1.92891 A19 1.88814 -0.00005 -0.00050 0.00094 0.00044 1.88858 A20 1.91569 0.00013 -0.00000 0.00137 0.00137 1.91706 A21 1.82697 0.00016 -0.00009 0.00239 0.00231 1.82927 A22 1.95256 -0.00016 -0.00117 0.00116 0.00000 1.95256 A23 1.95989 0.00050 0.00031 0.00402 0.00434 1.96423 A24 1.90655 -0.00029 -0.00081 -0.00211 -0.00293 1.90362 A25 1.95064 -0.00003 0.00183 -0.00352 -0.00170 1.94893 A26 1.86811 -0.00020 -0.00010 -0.00205 -0.00216 1.86595 A27 2.08021 0.00148 0.00012 0.00404 0.00415 2.08436 A28 2.12645 -0.00197 -0.00159 -0.00267 -0.00426 2.12219 A29 2.07193 0.00048 0.00125 -0.00140 -0.00015 2.07179 A30 2.07835 -0.00039 0.00053 -0.00205 -0.00152 2.07683 A31 2.13007 0.00029 -0.00050 0.00202 0.00152 2.13160 A32 2.07308 0.00010 -0.00019 0.00005 -0.00013 2.07295 A33 2.06785 0.00020 0.00048 -0.00034 0.00013 2.06798 A34 2.09230 -0.00016 0.00016 -0.00101 -0.00086 2.09145 A35 2.12174 -0.00003 -0.00060 0.00129 0.00069 2.12244 A36 2.06211 0.00000 -0.00242 0.00487 0.00245 2.06456 A37 2.07033 0.00004 0.00137 -0.00263 -0.00125 2.06908 A38 2.14938 -0.00004 0.00100 -0.00221 -0.00121 2.14817 A39 2.11013 -0.00010 0.00522 -0.01042 -0.00521 2.10492 A40 2.06390 -0.00130 0.00144 -0.00642 -0.00498 2.05892 A41 2.10049 0.00126 0.00261 -0.00133 0.00128 2.10177 A42 2.11726 0.00004 -0.00409 0.00794 0.00384 2.12110 A43 2.22181 0.00139 0.00086 0.00255 0.00342 2.22523 A44 2.04919 -0.00084 0.00009 -0.00311 -0.00301 2.04617 A45 2.01218 -0.00055 -0.00096 0.00055 -0.00040 2.01178 A46 1.96846 -0.00058 0.00004 -0.00193 -0.00192 1.96654 A47 2.19309 0.00103 0.00015 0.00265 0.00281 2.19590 A48 2.12007 -0.00044 -0.00018 -0.00048 -0.00065 2.11942 A49 1.94937 -0.00019 -0.00021 -0.00026 -0.00050 1.94887 A50 2.10074 0.00031 0.00013 0.00114 0.00127 2.10201 A51 2.23303 -0.00013 0.00003 -0.00096 -0.00093 2.23210 A52 2.00087 0.00008 0.00054 -0.00092 -0.00040 2.00047 A53 2.09534 -0.00006 -0.00073 0.00132 0.00059 2.09594 A54 2.18677 -0.00002 0.00021 -0.00033 -0.00011 2.18667 A55 2.12079 0.00017 0.00011 0.00054 0.00065 2.12145 A56 2.08001 -0.00004 0.00017 -0.00054 -0.00037 2.07965 A57 2.08238 -0.00014 -0.00029 -0.00001 -0.00029 2.08209 A58 2.10430 0.00010 0.00019 0.00001 0.00020 2.10451 A59 2.10672 -0.00014 -0.00032 -0.00004 -0.00036 2.10636 A60 2.07209 0.00003 0.00013 0.00002 0.00015 2.07224 A61 2.08752 0.00015 0.00019 0.00018 0.00037 2.08789 A62 2.10184 0.00006 0.00010 0.00032 0.00042 2.10226 A63 2.09382 -0.00021 -0.00029 -0.00050 -0.00079 2.09303 A64 2.10006 -0.00031 -0.00043 -0.00034 -0.00078 2.09929 A65 2.09074 0.00004 0.00011 0.00003 0.00014 2.09088 A66 2.09238 0.00027 0.00032 0.00032 0.00064 2.09302 A67 2.08690 0.00022 0.00031 0.00029 0.00060 2.08750 A68 2.09359 -0.00023 -0.00033 -0.00048 -0.00081 2.09278 A69 2.10269 0.00001 0.00002 0.00019 0.00021 2.10290 A70 2.10519 -0.00003 0.00003 -0.00013 -0.00011 2.10508 A71 2.07868 -0.00014 -0.00035 -0.00016 -0.00051 2.07817 A72 2.09931 0.00017 0.00032 0.00029 0.00061 2.09993 A73 3.13674 0.00038 0.00125 0.01318 0.01443 3.15117 A74 3.14001 0.00008 0.00033 0.00258 0.00292 3.14293 D1 0.00278 -0.00042 -0.00316 -0.01119 -0.01434 -0.01156 D2 3.08475 -0.00029 -0.00299 -0.00676 -0.00975 3.07500 D3 -0.01073 0.00045 0.00346 0.01168 0.01515 0.00442 D4 3.12146 0.00011 0.00040 0.00416 0.00455 3.12601 D5 -2.90025 0.00041 0.00104 0.00928 0.01032 -2.88994 D6 -0.83770 0.00008 -0.00057 0.00877 0.00820 -0.82951 D7 1.26337 0.00007 -0.00131 0.00979 0.00847 1.27185 D8 0.00615 -0.00016 -0.00068 -0.00322 -0.00390 0.00225 D9 3.13725 -0.00002 -0.00040 0.00061 0.00022 3.13747 D10 -0.01353 0.00012 0.00029 0.00256 0.00285 -0.01068 D11 3.13206 -0.00004 -0.00012 -0.00135 -0.00146 3.13060 D12 -0.01197 -0.00004 -0.00053 -0.00068 -0.00121 -0.01318 D13 -3.02190 -0.00005 0.00248 -0.00558 -0.00308 -3.02498 D14 0.00355 0.00013 0.00076 0.00246 0.00323 0.00677 D15 -3.12775 -0.00001 0.00048 -0.00130 -0.00081 -3.12856 D16 0.01697 -0.00006 0.00014 -0.00128 -0.00114 0.01583 D17 -3.12840 0.00009 0.00052 0.00241 0.00293 -3.12546 D18 3.01338 -0.00006 -0.00329 0.00424 0.00095 3.01434 D19 -0.13199 0.00009 -0.00291 0.00793 0.00503 -0.12696 D20 1.74482 -0.00006 -0.00303 0.00460 0.00157 1.74639 D21 -0.36810 0.00008 -0.00325 0.00696 0.00371 -0.36439 D22 -2.45427 -0.00010 -0.00349 0.00575 0.00226 -2.45201 D23 -1.23776 0.00001 0.00077 -0.00140 -0.00063 -1.23839 D24 2.93251 0.00015 0.00055 0.00096 0.00151 2.93402 D25 0.84634 -0.00003 0.00031 -0.00024 0.00006 0.84641 D26 0.00635 0.00026 0.00192 0.00742 0.00933 0.01567 D27 -3.07844 0.00008 0.00174 0.00308 0.00482 -3.07362 D28 -0.01497 0.00008 0.00078 0.00169 0.00247 -0.01250 D29 -3.13651 -0.00007 -0.00082 -0.00201 -0.00283 -3.13934 D30 1.22592 -0.00042 -0.00535 -0.02579 -0.03114 1.19478 D31 -0.86767 -0.00018 -0.00353 -0.02741 -0.03094 -0.89861 D32 -2.93162 0.00027 -0.00400 -0.02137 -0.02537 -2.95699 D33 -2.97397 -0.00044 -0.00479 -0.02813 -0.03292 -3.00689 D34 1.21562 -0.00020 -0.00297 -0.02975 -0.03272 1.18290 D35 -0.84833 0.00025 -0.00344 -0.02371 -0.02716 -0.87548 D36 -0.87543 -0.00041 -0.00519 -0.02658 -0.03177 -0.90721 D37 -2.96902 -0.00018 -0.00337 -0.02820 -0.03157 -3.00060 D38 1.25021 0.00028 -0.00384 -0.02216 -0.02601 1.22420 D39 -0.08766 0.00016 0.00763 0.00108 0.00871 -0.07894 D40 -3.12502 0.00023 0.01002 0.00144 0.01147 -3.11354 D41 1.92683 0.00009 0.00637 0.00338 0.00974 1.93658 D42 -1.11053 0.00016 0.00876 0.00374 0.01251 -1.09802 D43 -2.24146 -0.00023 0.00805 -0.00327 0.00477 -2.23669 D44 1.00436 -0.00017 0.01044 -0.00291 0.00753 1.01189 D45 0.12887 0.00025 0.00218 0.00166 0.00384 0.13271 D46 -3.01190 0.00023 0.00211 0.00164 0.00374 -3.00815 D47 -1.91828 -0.00026 0.00085 -0.00167 -0.00081 -1.91910 D48 1.22413 -0.00028 0.00077 -0.00169 -0.00091 1.22322 D49 2.27815 0.00024 0.00085 0.00425 0.00510 2.28324 D50 -0.86262 0.00022 0.00077 0.00423 0.00500 -0.85762 D51 -3.06768 0.00020 0.00192 0.00096 0.00288 -3.06481 D52 0.01083 0.00004 -0.00083 0.00141 0.00057 0.01140 D53 -0.02704 -0.00002 -0.00059 0.00052 -0.00006 -0.02711 D54 3.05147 -0.00018 -0.00334 0.00097 -0.00237 3.04910 D55 0.03407 -0.00013 -0.00083 -0.00451 -0.00533 0.02873 D56 3.11624 0.00000 -0.00146 -0.00093 -0.00239 3.11385 D57 -3.00377 -0.00012 0.00162 -0.00447 -0.00284 -3.00662 D58 0.07840 0.00001 0.00099 -0.00089 0.00011 0.07850 D59 3.13775 -0.00001 -0.00117 0.00299 0.00182 3.13957 D60 -0.05850 0.00003 -0.00054 0.00165 0.00111 -0.05739 D61 0.05716 0.00013 0.00150 0.00248 0.00399 0.06114 D62 -3.13909 0.00017 0.00214 0.00114 0.00328 -3.13582 D63 -3.10391 0.00000 0.00152 -0.00404 -0.00252 -3.10643 D64 0.09216 0.00002 0.00235 -0.00470 -0.00235 0.08981 D65 0.09309 -0.00005 0.00087 -0.00271 -0.00183 0.09126 D66 -2.99402 -0.00004 0.00170 -0.00336 -0.00167 -2.99569 D67 -0.04154 0.00003 -0.00036 0.00211 0.00175 -0.03978 D68 3.04294 0.00002 -0.00122 0.00280 0.00158 3.04452 D69 3.03727 0.00004 -0.00123 0.00309 0.00186 3.03914 D70 -0.04366 -0.00002 -0.00054 -0.00041 -0.00095 -0.04461 D71 0.07731 -0.00011 -0.00032 -0.00293 -0.00325 0.07406 D72 -3.12875 0.00004 -0.00012 0.00182 0.00170 -3.12705 D73 -3.06509 -0.00009 -0.00024 -0.00291 -0.00315 -3.06825 D74 0.01204 0.00005 -0.00005 0.00184 0.00179 0.01383 D75 0.01717 -0.00041 -0.00325 -0.01043 -0.01368 0.00349 D76 3.13749 -0.00025 -0.00156 -0.00649 -0.00805 3.12944 D77 -3.11414 -0.00004 0.00010 -0.00221 -0.00211 -3.11625 D78 0.00618 0.00012 0.00179 0.00173 0.00352 0.00970 D79 -2.97628 0.00009 0.00079 0.00242 0.00321 -2.97307 D80 0.16368 0.00007 0.00082 0.00143 0.00225 0.16592 D81 0.18766 -0.00008 -0.00100 -0.00169 -0.00269 0.18496 D82 -2.95558 -0.00010 -0.00097 -0.00269 -0.00366 -2.95924 D83 -3.13792 -0.00001 0.00027 -0.00085 -0.00058 -3.13849 D84 0.01689 0.00001 0.00046 -0.00070 -0.00024 0.01665 D85 0.00532 0.00002 0.00024 0.00015 0.00039 0.00571 D86 -3.12306 0.00003 0.00043 0.00030 0.00073 -3.12233 D87 3.13809 0.00001 -0.00020 0.00086 0.00066 3.13875 D88 -0.00076 -0.00000 -0.00038 0.00070 0.00032 -0.00044 D89 -0.00510 -0.00001 -0.00017 -0.00011 -0.00029 -0.00539 D90 3.13923 -0.00002 -0.00035 -0.00027 -0.00063 3.13861 D91 -0.00182 -0.00001 -0.00011 -0.00015 -0.00026 -0.00208 D92 -3.13896 0.00000 -0.00005 0.00014 0.00009 -3.13887 D93 3.12682 -0.00002 -0.00030 -0.00030 -0.00060 3.12622 D94 -0.01032 -0.00001 -0.00023 -0.00001 -0.00024 -0.01056 D95 -0.00196 0.00000 -0.00009 0.00012 0.00003 -0.00193 D96 3.14147 0.00001 -0.00008 0.00048 0.00039 -3.14132 D97 3.13521 -0.00001 -0.00015 -0.00017 -0.00032 3.13488 D98 -0.00455 -0.00000 -0.00014 0.00018 0.00004 -0.00451 D99 0.00217 0.00001 0.00016 -0.00009 0.00007 0.00224 D100 -3.14137 0.00001 0.00014 0.00011 0.00025 -3.14112 D101 -3.14126 -0.00000 0.00015 -0.00044 -0.00029 -3.14155 D102 -0.00161 0.00000 0.00013 -0.00024 -0.00011 -0.00173 D103 0.00139 -0.00000 -0.00003 0.00008 0.00006 0.00145 D104 3.14021 0.00001 0.00015 0.00025 0.00040 3.14061 D105 -3.13824 -0.00000 -0.00001 -0.00012 -0.00012 -3.13837 D106 0.00057 0.00001 0.00017 0.00005 0.00022 0.00079 Item Value Threshold Converged? Maximum Force 0.002028 0.000002 NO RMS Force 0.000392 0.000001 NO Maximum Displacement 0.119930 0.000006 NO RMS Displacement 0.023399 0.000004 NO Predicted change in Energy=-8.277516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187639 5.325165 7.764296 2 9 0 -0.102637 7.429151 1.288252 3 9 0 3.003352 10.136773 4.857789 4 8 0 2.690849 5.904781 5.065394 5 1 0 1.740669 5.733798 5.021344 6 7 0 4.837625 6.179128 1.551627 7 7 0 4.813191 8.198999 2.575805 8 7 0 4.682779 7.203359 3.479743 9 7 0 1.874101 7.706597 8.778204 10 7 0 -0.086712 9.174855 15.970737 11 6 0 4.907010 7.532356 1.440165 12 6 0 4.687768 6.011777 2.852239 13 6 0 4.405019 7.493481 4.861238 14 6 0 2.900758 7.295722 5.170539 15 6 0 2.054101 8.094058 4.123590 16 6 0 1.296939 7.397302 3.178208 17 6 0 0.622874 8.111806 2.196561 18 6 0 0.629203 9.510708 2.173110 19 6 0 1.416133 10.176791 3.090809 20 6 0 2.132236 9.483372 4.027268 21 6 0 2.544930 7.821916 6.500559 22 6 0 2.192824 7.097799 7.626706 23 6 0 1.769377 5.484717 9.393675 24 6 0 1.645640 6.829559 9.766561 25 6 0 1.279170 7.308669 11.106562 26 6 0 1.228283 6.441621 12.207141 27 6 0 0.876305 6.914778 13.462432 28 6 0 0.571528 8.272570 13.630786 29 6 0 0.623844 9.149825 12.537914 30 6 0 0.976481 8.666026 11.287734 31 6 0 0.208488 8.764431 14.923533 32 1 0 5.036019 8.042222 0.495425 33 1 0 4.580698 5.076736 3.381047 34 1 0 1.265856 6.314828 3.149285 35 1 0 -0.024992 10.022781 1.467702 36 1 0 2.554950 8.899128 6.627206 37 1 0 1.612540 4.607635 10.007805 38 1 0 1.475361 5.390959 12.096201 39 1 0 0.840045 6.242522 14.313099 40 1 0 0.387178 10.199713 12.675173 41 1 0 1.019712 9.334103 10.434335 42 1 0 4.700716 8.523260 5.049095 43 1 0 4.977149 6.820226 5.504103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.184098 0.000000 3 F 5.680207 5.451604 0.000000 4 O 2.805931 4.939035 4.248591 0.000000 5 H 2.809012 4.495328 4.583374 0.966446 0.000000 6 N 6.808005 5.102755 5.473410 4.126798 4.672085 7 N 6.486362 5.139633 3.498276 3.995726 4.636623 8 N 5.301956 5.268190 3.650261 2.858037 3.632100 9 N 2.607207 7.751377 4.748749 4.206967 4.245437 10 N 9.345504 14.785909 11.574601 11.718990 11.621936 11 C 7.229198 5.013012 4.699686 4.550017 5.107383 12 C 5.554313 5.234786 4.886213 2.982816 3.669834 13 C 4.248072 5.752332 2.991935 2.346066 3.197010 14 C 3.334548 4.910228 2.860054 1.410615 1.951326 15 C 4.575953 3.623916 2.369137 2.466856 2.544608 16 C 5.110704 2.351970 3.638344 2.780661 2.522160 17 C 6.419777 1.348114 4.104790 4.168655 3.857951 18 C 7.156036 2.377277 3.638137 5.061462 4.859305 19 C 6.780486 3.620139 2.375518 4.875855 4.855150 20 C 5.590987 4.088605 1.369504 3.767768 3.898823 21 C 2.821073 5.859354 2.875311 2.399250 2.682378 22 C 1.777973 6.749439 4.190373 2.869084 2.975375 23 C 1.689756 8.543018 6.613516 4.445175 4.379514 24 C 2.562426 8.677425 6.072651 4.903942 4.871017 25 C 3.991284 9.915802 7.072351 6.360775 6.302625 26 C 4.680354 11.043945 8.415344 7.309710 7.238732 27 C 6.059308 12.224302 9.431091 8.650024 8.567019 28 C 6.761265 12.389674 9.292712 9.135858 9.051782 29 C 6.313549 11.403657 8.100645 8.404843 8.331589 30 C 5.004285 10.133311 6.900398 7.020046 6.960574 31 C 8.185369 13.704039 10.536309 10.560428 10.468318 32 H 8.266326 5.235476 5.248723 5.563550 6.055748 33 H 5.000133 5.643339 5.502069 2.663496 3.344857 34 H 4.809100 2.564748 4.532676 2.422853 2.016841 35 H 8.161521 2.600990 4.547148 6.105498 5.843056 36 H 3.768435 6.142315 2.205372 3.379917 3.641587 37 H 2.424649 9.323808 7.682994 5.222334 5.113654 38 H 4.390566 11.111079 8.789318 7.153578 7.088126 39 H 6.748657 13.112719 10.452176 9.437139 9.349152 40 H 7.149796 11.729361 8.243775 9.036708 8.964231 41 H 4.956283 9.409535 5.973021 6.586234 6.540829 42 H 4.890367 6.197840 2.349695 3.300949 4.067401 43 H 3.889093 6.629360 3.913193 2.501534 3.447924 6 7 8 9 10 6 N 0.000000 7 N 2.264822 0.000000 8 N 2.188757 1.351078 0.000000 9 N 7.958583 6.881167 6.017940 0.000000 10 N 15.528496 14.296347 13.515168 7.598230 0.000000 11 C 1.359583 1.320187 2.078075 7.942021 15.452267 12 C 1.319868 2.208186 1.346719 6.775411 14.314179 13 C 3.587226 2.426430 1.438697 4.668360 12.100563 14 C 4.253794 3.347530 2.458236 3.773338 11.362235 15 C 4.246169 3.165316 2.849181 4.674180 12.087435 16 C 4.082422 3.656452 3.404769 5.638149 12.989341 17 C 4.681379 4.208348 4.353696 6.711764 13.833347 18 C 5.403377 4.403237 4.843824 6.959299 13.820268 19 C 5.482427 3.964454 4.434360 6.217560 13.005959 20 C 4.936188 3.308153 3.464609 5.078874 12.151764 21 C 5.696238 4.548725 3.752112 2.377178 9.921706 22 C 6.689208 5.795737 4.838215 1.340957 8.895690 23 C 8.449500 7.944525 6.812946 2.307926 7.766590 24 C 8.837248 7.975946 6.991997 1.340984 6.855163 25 C 10.258423 9.276627 8.352486 2.435887 5.385952 26 C 11.253276 10.426053 9.417073 3.711450 4.833677 27 C 12.573802 11.647615 10.687685 4.854335 3.510975 28 C 12.980299 11.841018 11.004057 5.056143 2.592830 29 C 12.135876 10.848885 10.115046 4.216808 3.505679 30 C 10.764983 9.530800 8.765886 2.832661 4.829058 31 C 14.384734 13.190504 12.386144 6.454329 1.162852 32 H 2.150824 2.098145 3.120035 8.872135 16.340455 33 H 2.151291 3.232800 2.131357 6.585676 14.038504 34 H 3.915157 4.057409 3.545991 5.830241 13.206014 35 H 6.198851 5.287919 5.844703 7.900297 14.527932 36 H 6.194392 4.690808 4.160506 2.551956 9.713701 37 H 9.185734 8.853061 7.666795 3.344234 7.700877 38 H 11.095677 10.472064 9.371001 4.065744 5.636485 39 H 13.373101 12.545029 11.534792 5.817891 3.493597 40 H 12.637438 11.206680 10.582356 4.859315 3.483625 41 H 10.170193 8.799741 8.143985 2.474172 5.648121 42 H 4.212598 2.496990 2.050690 4.750046 11.942625 43 H 4.006562 3.240807 2.081221 4.597204 11.863278 11 12 13 14 15 11 C 0.000000 12 C 2.086667 0.000000 13 C 3.457925 2.512264 0.000000 14 C 4.242256 3.196317 1.548411 0.000000 15 C 3.956686 3.590046 2.536066 1.565334 0.000000 16 C 4.008946 3.677452 3.535817 2.559675 1.397323 17 C 4.388818 4.622056 4.667703 3.833966 2.400451 18 C 4.769771 5.401452 5.054900 4.364711 2.800286 19 C 4.680159 5.301684 4.389535 3.850967 2.410688 20 C 4.266021 4.468043 3.133802 2.585248 1.394839 21 C 5.592035 4.602021 2.501035 1.473922 2.442327 22 C 6.769707 5.495428 3.563451 2.563805 3.644667 23 C 8.791808 7.182283 5.614688 4.732297 5.887574 24 C 8.969912 7.598102 5.667200 4.787070 5.797320 25 C 10.327172 9.024097 6.986356 6.153542 7.069601 26 C 11.430245 9.983337 8.072197 7.282886 8.291944 27 C 12.694994 11.310122 9.314894 8.543946 9.486405 28 C 12.959767 11.757198 9.602479 8.829231 9.623756 29 C 12.005071 10.962442 8.716198 7.930967 8.600066 30 C 10.663436 9.590426 7.377641 6.557487 7.267281 31 C 14.331620 13.166518 10.976155 10.223811 10.976997 32 H 1.081268 3.130264 4.445177 5.193582 4.696605 33 H 3.146994 1.079539 2.839451 3.308834 4.004909 34 H 4.202555 3.448124 3.764883 2.778583 2.176295 35 H 5.525180 6.341545 6.126862 5.450492 3.885401 36 H 5.857101 5.209230 2.918431 2.193711 2.677140 37 H 9.633897 7.913961 6.527879 5.681941 6.853767 38 H 11.397933 9.805907 8.083822 7.322886 8.438259 39 H 13.561574 12.091714 10.178979 9.430916 10.427283 40 H 12.400366 11.511903 9.193711 8.430348 8.963369 41 H 9.962553 9.054318 6.775515 5.949863 6.514075 42 H 3.748176 3.336749 1.087738 2.182075 2.836432 43 H 4.126456 2.787421 1.092648 2.156099 3.474575 16 17 18 19 20 16 C 0.000000 17 C 1.388709 0.000000 18 C 2.433635 1.399113 0.000000 19 C 2.783417 2.386022 1.380252 0.000000 20 C 2.402148 2.740594 2.386997 1.367695 0.000000 21 C 3.574325 4.722578 5.024823 4.294883 3.007977 22 C 4.547685 5.742771 6.165123 5.536949 4.318632 23 C 6.520215 7.746904 8.345367 7.865524 6.702182 24 C 6.621957 7.745650 8.116784 7.471432 6.341844 25 C 7.928870 8.970166 9.223773 8.514528 7.454761 26 C 9.079630 10.166993 10.509994 9.853644 8.773808 27 C 10.304126 11.332120 11.586574 10.885895 9.858872 28 C 10.514214 11.435470 11.524524 10.743860 9.804561 29 C 9.546124 10.393318 10.371086 9.535732 8.649717 30 C 8.214424 9.114911 9.160264 8.346573 7.397174 31 C 11.874613 12.750429 12.779171 11.977752 11.088115 32 H 4.646931 4.730175 4.938735 4.939228 4.794036 33 H 4.026071 5.126308 6.060819 6.009100 5.082422 34 H 1.083306 2.133129 3.401749 3.865329 3.400168 35 H 3.400952 2.145411 1.089858 2.176014 3.390571 36 H 3.966568 4.897285 4.890961 3.928795 2.698093 37 H 7.384121 8.618248 9.294596 8.882506 7.733675 38 H 9.142639 10.302068 10.777571 10.198274 9.071219 39 H 11.203931 12.261806 12.573974 11.905887 10.861455 40 H 9.943516 10.687199 10.527423 9.639466 8.851251 41 H 7.515280 8.337410 8.272335 7.402341 6.504653 42 H 4.043971 4.993500 5.081689 4.166238 2.926267 43 H 4.391668 5.618516 6.102363 5.456313 4.167364 21 22 23 24 25 21 C 0.000000 22 C 1.384388 0.000000 23 C 3.799224 2.429716 0.000000 24 C 3.529909 2.224936 1.401055 0.000000 25 C 4.804252 3.603974 2.549723 1.469507 0.000000 26 C 6.016964 4.726658 3.020603 2.506216 1.402012 27 C 7.216293 5.985183 4.404252 3.776057 2.422307 28 C 7.411986 6.329113 5.211533 4.262421 2.793129 29 C 6.473296 5.549097 4.963014 3.756075 2.422411 30 C 5.107797 4.164367 3.786406 2.476762 1.402448 31 C 8.791688 7.743316 6.616059 5.692407 4.223135 32 H 6.505051 7.735041 9.817873 9.945811 11.280436 33 H 4.627280 5.273733 6.649937 7.243048 8.692825 34 H 3.890808 4.638923 6.319416 6.648121 8.019112 35 H 6.064483 7.169906 9.307783 9.047581 10.098261 36 H 1.084677 2.091631 4.464155 3.868528 4.921566 37 H 4.847858 3.493892 1.082140 2.235228 2.934960 38 H 6.193927 4.837814 2.720089 2.743317 2.166907 39 H 8.150883 6.875272 5.063463 4.654526 3.407547 40 H 6.959574 6.194291 5.908459 4.626196 3.407979 41 H 4.481918 3.776245 4.057431 2.666542 2.149788 42 H 2.691848 3.868532 6.058124 5.869974 7.062232 43 H 2.812826 3.512115 5.215568 5.409952 6.730614 26 27 28 29 30 26 C 0.000000 27 C 1.386910 0.000000 28 C 2.410491 1.401724 0.000000 29 C 2.794482 2.431852 1.402385 0.000000 30 C 2.420061 2.793961 2.410122 1.386133 0.000000 31 C 3.716748 2.449901 1.430007 2.451985 3.717329 32 H 12.418738 13.664465 13.875245 12.873057 11.547419 33 H 9.539473 10.896571 11.460539 10.774737 9.401547 34 H 9.058822 10.337925 10.685350 9.828313 8.476215 35 H 11.389950 12.423589 12.302832 11.123517 9.963772 36 H 6.239797 7.312716 7.305934 6.223222 4.926096 37 H 2.889332 4.218933 5.257513 5.292491 4.302712 38 H 1.085009 2.132482 3.387558 3.879338 3.410068 39 H 2.150681 1.084840 2.158413 3.413274 3.878766 40 H 3.879403 3.413183 2.158949 1.084949 2.150456 41 H 3.398940 3.878539 3.397796 2.148421 1.084658 42 H 8.223663 9.380702 9.526723 8.549612 7.267112 43 H 7.689477 8.953259 9.357444 8.593764 7.270674 31 32 33 34 35 31 C 0.000000 32 H 15.231446 0.000000 33 H 12.881937 4.162720 0.000000 34 H 12.072759 4.923514 3.546091 0.000000 35 H 13.516558 5.521029 7.024004 4.271174 0.000000 36 H 8.622823 6.669986 5.408500 4.520653 5.877004 37 H 6.588983 10.677170 7.276259 7.076298 10.243958 38 H 4.580293 12.421170 9.257201 8.996929 11.690587 39 H 2.670491 14.552430 11.612980 11.172166 13.418006 40 H 2.673403 13.214111 11.411016 10.325064 11.216443 41 H 4.597337 10.797296 8.975225 7.889776 9.053518 42 H 10.850935 4.591267 3.830838 4.503856 6.116147 43 H 10.735256 5.155928 2.775662 4.424284 7.181247 36 37 38 39 40 36 H 0.000000 37 H 5.543780 0.000000 38 H 6.586552 2.234684 0.000000 39 H 8.310921 4.669600 2.458338 0.000000 40 H 6.555049 6.315671 4.964218 4.306652 0.000000 41 H 4.128002 4.782559 4.303231 4.963362 2.484096 42 H 2.689985 7.032621 8.359182 10.292148 8.920435 43 H 3.383819 6.041480 7.600070 9.749245 9.160404 41 42 43 41 H 0.000000 42 H 6.573284 0.000000 43 H 6.803534 1.784313 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): 0.3380716 0.0579335 0.0550154 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 2814.9477544738 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2814.9029795696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.040155 0.019567 -0.010180 Rot= 0.999999 -0.000357 0.000059 0.001429 Ang= -0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3300 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3145 3022. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58401274 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000513477 -0.000249252 -0.000577011 2 9 0.000350509 0.000355749 0.000354758 3 9 -0.000048089 0.000250544 0.000170218 4 8 0.000223667 -0.000413484 0.000560663 5 1 -0.000355801 0.000024216 -0.000018480 6 7 0.000162532 0.000475797 0.000603860 7 7 0.000147084 -0.000427150 -0.000319035 8 7 -0.000376321 -0.000183858 0.001010288 9 7 0.000176117 -0.000103650 0.000087654 10 7 0.000023418 -0.000429312 0.000009521 11 6 -0.000176682 0.000419327 -0.000863689 12 6 0.000025141 -0.000269730 -0.000235390 13 6 0.000306768 -0.000231015 -0.000176394 14 6 0.000384649 0.000833650 -0.000672134 15 6 -0.000135409 -0.000782121 -0.000017866 16 6 -0.000088626 0.000173240 0.000321721 17 6 -0.000358393 -0.000469825 -0.000190679 18 6 0.000150312 0.000607252 0.000080615 19 6 -0.000041243 -0.000981780 -0.000081422 20 6 -0.000061498 0.000678050 -0.000381536 21 6 -0.000339920 0.000014869 0.000533583 22 6 -0.000398507 0.000372582 0.000042945 23 6 -0.000411970 0.000167562 0.000273776 24 6 0.000249859 -0.000097943 -0.000403551 25 6 0.000121335 -0.000189104 -0.000026356 26 6 -0.000097119 0.000160941 0.000173917 27 6 0.000104988 -0.000070336 -0.000430041 28 6 -0.000060795 -0.000279456 0.000361738 29 6 0.000068330 -0.000199390 -0.000182434 30 6 -0.000112363 0.000238954 0.000227929 31 6 -0.000019048 0.000842593 -0.000189629 32 1 0.000046892 0.000045949 -0.000088037 33 1 -0.000025160 -0.000047743 0.000013072 34 1 0.000086574 -0.000104071 -0.000168286 35 1 0.000024628 0.000050443 0.000001118 36 1 -0.000026421 -0.000047840 0.000074064 37 1 -0.000061195 0.000047089 0.000031314 38 1 0.000040462 -0.000085462 -0.000035273 39 1 -0.000008941 -0.000027415 0.000062765 40 1 -0.000025940 0.000070729 0.000047011 41 1 0.000031935 -0.000018566 -0.000036060 42 1 -0.000083933 -0.000036957 0.000074573 43 1 0.000074691 -0.000084077 -0.000023800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010288 RMS 0.000313184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000973684 RMS 0.000206687 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -4.57D-05 DEPred=-8.28D-05 R= 5.52D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 6.4972D-01 3.1107D-01 Trust test= 5.52D-01 RLast= 1.04D-01 DXMaxT set to 3.86D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00273 0.00876 0.01147 0.01166 0.01200 Eigenvalues --- 0.01384 0.01459 0.01568 0.01583 0.01689 Eigenvalues --- 0.01741 0.01790 0.01830 0.01880 0.02031 Eigenvalues --- 0.02062 0.02064 0.02102 0.02125 0.02132 Eigenvalues --- 0.02162 0.02166 0.02166 0.02184 0.02189 Eigenvalues --- 0.02197 0.02200 0.02223 0.02244 0.02261 Eigenvalues --- 0.02294 0.02343 0.02446 0.02489 0.02521 Eigenvalues --- 0.02599 0.03287 0.04492 0.05507 0.06730 Eigenvalues --- 0.07025 0.07832 0.09228 0.12074 0.12778 Eigenvalues --- 0.15982 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16012 0.16089 Eigenvalues --- 0.16217 0.17071 0.19549 0.22001 0.22044 Eigenvalues --- 0.22973 0.23059 0.23481 0.23585 0.23692 Eigenvalues --- 0.23793 0.24019 0.24768 0.24892 0.24947 Eigenvalues --- 0.24967 0.24997 0.24999 0.25001 0.25980 Eigenvalues --- 0.26965 0.27433 0.28067 0.29071 0.34309 Eigenvalues --- 0.34394 0.34881 0.34911 0.35034 0.35251 Eigenvalues --- 0.35300 0.35313 0.35377 0.35528 0.35564 Eigenvalues --- 0.35731 0.35768 0.35850 0.35963 0.37244 Eigenvalues --- 0.40118 0.40988 0.41547 0.42302 0.42417 Eigenvalues --- 0.43637 0.43712 0.44307 0.45326 0.45456 Eigenvalues --- 0.46008 0.46517 0.46639 0.46757 0.48056 Eigenvalues --- 0.48612 0.49136 0.51444 0.52054 0.52274 Eigenvalues --- 0.53458 0.53895 0.54282 0.55742 0.56855 Eigenvalues --- 0.59689 0.63419 1.26179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.95408245D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62283 0.37717 Iteration 1 RMS(Cart)= 0.01207743 RMS(Int)= 0.00005564 Iteration 2 RMS(Cart)= 0.00008231 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35988 0.00012 0.00004 0.00049 0.00053 3.36041 R2 3.19318 0.00031 0.00021 0.00062 0.00082 3.19400 R3 2.54757 -0.00061 -0.00018 -0.00059 -0.00077 2.54679 R4 2.58799 0.00019 -0.00106 0.00144 0.00038 2.58836 R5 1.82632 0.00035 -0.00045 0.00120 0.00075 1.82707 R6 2.66568 0.00036 0.00053 -0.00010 0.00043 2.66611 R7 2.56924 -0.00007 0.00024 -0.00047 -0.00023 2.56901 R8 2.49419 0.00010 -0.00008 0.00018 0.00010 2.49429 R9 2.55317 0.00054 0.00009 0.00059 0.00068 2.55385 R10 2.49479 -0.00004 -0.00014 0.00016 0.00002 2.49481 R11 2.54493 0.00009 0.00003 0.00011 0.00014 2.54507 R12 2.71874 -0.00016 0.00006 -0.00040 -0.00034 2.71841 R13 2.53404 -0.00033 -0.00048 0.00021 -0.00027 2.53377 R14 2.53409 -0.00031 0.00051 -0.00097 -0.00046 2.53363 R15 2.19747 -0.00015 0.00007 -0.00018 -0.00012 2.19736 R16 2.04330 0.00010 -0.00011 0.00036 0.00026 2.04356 R17 2.04003 0.00005 -0.00014 0.00034 0.00020 2.04023 R18 2.92607 0.00006 0.00009 -0.00011 -0.00002 2.92605 R19 2.05553 -0.00005 -0.00023 0.00036 0.00013 2.05565 R20 2.06481 0.00008 -0.00018 0.00044 0.00025 2.06506 R21 2.95805 -0.00011 0.00226 -0.00372 -0.00147 2.95659 R22 2.78531 0.00014 -0.00079 0.00147 0.00068 2.78599 R23 2.64056 -0.00007 -0.00014 0.00011 -0.00003 2.64053 R24 2.63586 0.00050 0.00104 -0.00096 0.00008 2.63594 R25 2.62428 0.00006 -0.00003 0.00017 0.00015 2.62442 R26 2.04715 0.00011 -0.00008 0.00033 0.00025 2.04740 R27 2.64394 0.00011 0.00062 -0.00064 -0.00002 2.64392 R28 2.60830 -0.00059 -0.00063 -0.00011 -0.00074 2.60756 R29 2.05953 0.00001 -0.00010 0.00014 0.00004 2.05958 R30 2.58457 -0.00046 -0.00039 -0.00013 -0.00053 2.58404 R31 2.61611 -0.00057 -0.00001 -0.00053 -0.00055 2.61557 R32 2.04974 -0.00004 -0.00011 0.00009 -0.00002 2.04972 R33 2.64761 -0.00014 -0.00040 0.00016 -0.00025 2.64737 R34 2.04495 -0.00001 -0.00012 0.00016 0.00004 2.04499 R35 2.77697 -0.00002 0.00010 -0.00019 -0.00009 2.77688 R36 2.64942 -0.00008 0.00015 -0.00033 -0.00018 2.64923 R37 2.65024 0.00015 0.00020 -0.00008 0.00011 2.65036 R38 2.62088 -0.00018 -0.00015 -0.00002 -0.00017 2.62071 R39 2.05037 0.00009 -0.00015 0.00042 0.00028 2.05065 R40 2.64888 0.00012 0.00020 -0.00013 0.00007 2.64894 R41 2.05005 0.00007 -0.00009 0.00027 0.00018 2.05023 R42 2.65012 -0.00003 0.00009 -0.00019 -0.00010 2.65003 R43 2.70232 -0.00002 -0.00022 0.00029 0.00007 2.70240 R44 2.61941 -0.00017 -0.00018 0.00006 -0.00012 2.61929 R45 2.05026 0.00008 -0.00007 0.00027 0.00020 2.05046 R46 2.04971 0.00002 -0.00010 0.00020 0.00010 2.04980 A1 1.55200 -0.00033 -0.00046 0.00001 -0.00044 1.55156 A2 1.90091 -0.00016 0.00077 -0.00206 -0.00128 1.89963 A3 1.78522 0.00064 -0.00025 0.00211 0.00186 1.78708 A4 1.78264 0.00060 -0.00037 0.00239 0.00202 1.78467 A5 1.91764 -0.00041 0.00024 -0.00140 -0.00116 1.91648 A6 2.10886 -0.00011 -0.00024 0.00009 -0.00014 2.10872 A7 2.24793 0.00052 -0.00010 0.00147 0.00137 2.24931 A8 1.95678 -0.00020 -0.00061 0.00041 -0.00019 1.95659 A9 2.01358 -0.00068 0.00038 -0.00269 -0.00232 2.01126 A10 2.14964 0.00034 -0.00017 0.00127 0.00110 2.15075 A11 2.11995 0.00034 -0.00022 0.00142 0.00120 2.12115 A12 1.92558 -0.00015 -0.00001 -0.00040 -0.00041 1.92517 A13 2.21903 0.00007 0.00013 -0.00002 0.00011 2.21914 A14 2.13857 0.00009 -0.00013 0.00042 0.00030 2.13887 A15 1.93223 -0.00010 0.00004 -0.00033 -0.00029 1.93195 A16 1.87996 0.00002 0.00026 -0.00078 -0.00052 1.87944 A17 1.91731 0.00006 -0.00013 0.00090 0.00077 1.91808 A18 1.92891 -0.00009 0.00050 -0.00174 -0.00123 1.92768 A19 1.88858 0.00012 -0.00017 0.00101 0.00084 1.88942 A20 1.91706 -0.00000 -0.00052 0.00095 0.00044 1.91749 A21 1.82927 0.00005 -0.00087 0.00135 0.00048 1.82975 A22 1.95256 0.00006 -0.00000 -0.00053 -0.00053 1.95203 A23 1.96423 -0.00043 -0.00164 -0.00026 -0.00189 1.96234 A24 1.90362 -0.00000 0.00110 -0.00084 0.00026 1.90389 A25 1.94893 0.00025 0.00064 0.00072 0.00136 1.95029 A26 1.86595 0.00008 0.00081 -0.00044 0.00038 1.86633 A27 2.08436 -0.00003 -0.00157 0.00220 0.00063 2.08499 A28 2.12219 0.00019 0.00161 -0.00235 -0.00074 2.12145 A29 2.07179 -0.00015 0.00005 -0.00007 -0.00002 2.07177 A30 2.07683 0.00001 0.00057 -0.00063 -0.00006 2.07677 A31 2.13160 0.00007 -0.00057 0.00089 0.00031 2.13191 A32 2.07295 -0.00009 0.00005 -0.00051 -0.00046 2.07249 A33 2.06798 0.00005 -0.00005 0.00030 0.00025 2.06823 A34 2.09145 -0.00009 0.00032 -0.00068 -0.00036 2.09109 A35 2.12244 0.00005 -0.00026 0.00048 0.00022 2.12265 A36 2.06456 -0.00022 -0.00093 0.00031 -0.00062 2.06394 A37 2.06908 0.00016 0.00047 0.00006 0.00053 2.06961 A38 2.14817 0.00006 0.00045 -0.00038 0.00008 2.14825 A39 2.10492 0.00051 0.00197 -0.00091 0.00105 2.10597 A40 2.05892 0.00031 0.00188 -0.00186 0.00002 2.05894 A41 2.10177 -0.00011 -0.00048 0.00104 0.00056 2.10233 A42 2.12110 -0.00019 -0.00145 0.00098 -0.00047 2.12063 A43 2.22523 -0.00097 -0.00129 -0.00031 -0.00160 2.22363 A44 2.04617 0.00057 0.00114 -0.00017 0.00097 2.04714 A45 2.01178 0.00040 0.00015 0.00048 0.00063 2.01241 A46 1.96654 0.00034 0.00072 -0.00040 0.00033 1.96687 A47 2.19590 -0.00063 -0.00106 0.00024 -0.00082 2.19508 A48 2.11942 0.00029 0.00025 0.00020 0.00044 2.11986 A49 1.94887 -0.00001 0.00019 -0.00031 -0.00011 1.94876 A50 2.10201 0.00007 -0.00048 0.00103 0.00056 2.10257 A51 2.23210 -0.00006 0.00035 -0.00076 -0.00041 2.23169 A52 2.00047 0.00020 0.00015 0.00028 0.00043 2.00091 A53 2.09594 -0.00016 -0.00022 -0.00016 -0.00038 2.09555 A54 2.18667 -0.00004 0.00004 -0.00009 -0.00005 2.18661 A55 2.12145 0.00004 -0.00025 0.00050 0.00025 2.12170 A56 2.07965 -0.00001 0.00014 -0.00019 -0.00006 2.07959 A57 2.08209 -0.00003 0.00011 -0.00030 -0.00019 2.08190 A58 2.10451 -0.00001 -0.00008 0.00012 0.00005 2.10455 A59 2.10636 -0.00003 0.00014 -0.00037 -0.00023 2.10612 A60 2.07224 0.00003 -0.00006 0.00024 0.00018 2.07243 A61 2.08789 0.00009 -0.00014 0.00046 0.00032 2.08821 A62 2.10226 -0.00002 -0.00016 0.00024 0.00008 2.10234 A63 2.09303 -0.00006 0.00030 -0.00070 -0.00040 2.09263 A64 2.09929 -0.00010 0.00029 -0.00079 -0.00049 2.09879 A65 2.09088 0.00022 -0.00005 0.00061 0.00056 2.09144 A66 2.09302 -0.00012 -0.00024 0.00018 -0.00006 2.09295 A67 2.08750 0.00005 -0.00023 0.00054 0.00031 2.08781 A68 2.09278 -0.00006 0.00031 -0.00074 -0.00043 2.09235 A69 2.10290 0.00002 -0.00008 0.00021 0.00013 2.10303 A70 2.10508 0.00001 0.00004 -0.00003 0.00001 2.10509 A71 2.07817 -0.00005 0.00019 -0.00054 -0.00035 2.07782 A72 2.09993 0.00004 -0.00023 0.00057 0.00034 2.10027 A73 3.15117 -0.00087 -0.00544 -0.02035 -0.02580 3.12537 A74 3.14293 -0.00010 -0.00110 -0.00166 -0.00277 3.14016 D1 -0.01156 0.00021 0.00541 -0.00197 0.00344 -0.00812 D2 3.07500 0.00014 0.00368 -0.00115 0.00252 3.07752 D3 0.00442 -0.00021 -0.00572 0.00243 -0.00329 0.00113 D4 3.12601 -0.00008 -0.00172 0.00024 -0.00148 3.12454 D5 -2.88994 0.00002 -0.00389 0.00635 0.00246 -2.88748 D6 -0.82951 0.00008 -0.00309 0.00587 0.00278 -0.82673 D7 1.27185 -0.00008 -0.00320 0.00475 0.00155 1.27340 D8 0.00225 0.00013 0.00147 0.00024 0.00171 0.00396 D9 3.13747 -0.00003 -0.00008 -0.00061 -0.00069 3.13678 D10 -0.01068 -0.00008 -0.00107 0.00006 -0.00101 -0.01169 D11 3.13060 -0.00005 0.00055 -0.00175 -0.00120 3.12940 D12 -0.01318 0.00006 0.00046 0.00044 0.00090 -0.01228 D13 -3.02498 -0.00002 0.00116 -0.00088 0.00029 -3.02469 D14 0.00677 -0.00012 -0.00122 -0.00043 -0.00164 0.00513 D15 -3.12856 0.00004 0.00031 0.00041 0.00071 -3.12785 D16 0.01583 0.00001 0.00043 -0.00036 0.00007 0.01590 D17 -3.12546 -0.00002 -0.00111 0.00136 0.00025 -3.12522 D18 3.01434 0.00003 -0.00036 0.00094 0.00058 3.01491 D19 -0.12696 0.00000 -0.00190 0.00265 0.00076 -0.12621 D20 1.74639 -0.00011 -0.00059 -0.00125 -0.00184 1.74455 D21 -0.36439 0.00005 -0.00140 0.00157 0.00017 -0.36422 D22 -2.45201 0.00001 -0.00085 0.00037 -0.00049 -2.45249 D23 -1.23839 -0.00012 0.00024 -0.00258 -0.00234 -1.24073 D24 2.93402 0.00004 -0.00057 0.00024 -0.00033 2.93369 D25 0.84641 -0.00000 -0.00002 -0.00097 -0.00099 0.84542 D26 0.01567 -0.00015 -0.00352 0.00092 -0.00259 0.01308 D27 -3.07362 -0.00005 -0.00182 0.00015 -0.00167 -3.07530 D28 -0.01250 -0.00002 -0.00093 0.00097 0.00004 -0.01246 D29 -3.13934 0.00002 0.00107 -0.00079 0.00028 -3.13906 D30 1.19478 0.00029 0.01174 0.00276 0.01450 1.20929 D31 -0.89861 0.00019 0.01167 0.00306 0.01473 -0.88388 D32 -2.95699 -0.00006 0.00957 0.00370 0.01327 -2.94372 D33 -3.00689 0.00020 0.01242 0.00046 0.01288 -2.99402 D34 1.18290 0.00010 0.01234 0.00076 0.01311 1.19601 D35 -0.87548 -0.00015 0.01024 0.00140 0.01165 -0.86383 D36 -0.90721 0.00021 0.01198 0.00121 0.01320 -0.89401 D37 -3.00060 0.00011 0.01191 0.00152 0.01343 -2.98717 D38 1.22420 -0.00013 0.00981 0.00216 0.01197 1.23617 D39 -0.07894 -0.00022 -0.00329 0.00202 -0.00127 -0.08021 D40 -3.11354 -0.00022 -0.00433 0.00444 0.00011 -3.11344 D41 1.93658 -0.00013 -0.00368 0.00284 -0.00083 1.93574 D42 -1.09802 -0.00012 -0.00472 0.00526 0.00054 -1.09748 D43 -2.23669 0.00022 -0.00180 0.00297 0.00117 -2.23552 D44 1.01189 0.00023 -0.00284 0.00539 0.00255 1.01444 D45 0.13271 -0.00003 -0.00145 0.00032 -0.00113 0.13158 D46 -3.00815 -0.00001 -0.00141 0.00062 -0.00079 -3.00895 D47 -1.91910 0.00002 0.00031 -0.00170 -0.00140 -1.92050 D48 1.22322 0.00004 0.00034 -0.00140 -0.00106 1.22216 D49 2.28324 -0.00017 -0.00192 -0.00081 -0.00273 2.28051 D50 -0.85762 -0.00015 -0.00188 -0.00051 -0.00239 -0.86002 D51 -3.06481 0.00002 -0.00109 0.00295 0.00186 -3.06294 D52 0.01140 -0.00009 -0.00022 -0.00164 -0.00185 0.00955 D53 -0.02711 0.00003 0.00002 0.00045 0.00048 -0.02663 D54 3.04910 -0.00007 0.00089 -0.00413 -0.00324 3.04586 D55 0.02873 -0.00014 0.00201 -0.00645 -0.00444 0.02429 D56 3.11385 -0.00005 0.00090 -0.00302 -0.00213 3.11173 D57 -3.00662 -0.00014 0.00107 -0.00418 -0.00311 -3.00973 D58 0.07850 -0.00005 -0.00004 -0.00076 -0.00080 0.07771 D59 3.13957 -0.00007 -0.00069 -0.00092 -0.00161 3.13796 D60 -0.05739 0.00001 -0.00042 0.00096 0.00054 -0.05684 D61 0.06114 0.00003 -0.00150 0.00346 0.00195 0.06310 D62 -3.13582 0.00011 -0.00124 0.00534 0.00410 -3.13171 D63 -3.10643 0.00004 0.00095 -0.00007 0.00089 -3.10554 D64 0.08981 0.00004 0.00089 0.00018 0.00107 0.09088 D65 0.09126 -0.00004 0.00069 -0.00200 -0.00131 0.08995 D66 -2.99569 -0.00004 0.00063 -0.00176 -0.00113 -2.99681 D67 -0.03978 0.00004 -0.00066 0.00167 0.00101 -0.03877 D68 3.04452 0.00003 -0.00060 0.00143 0.00083 3.04535 D69 3.03914 0.00012 -0.00070 0.00309 0.00238 3.04152 D70 -0.04461 0.00001 0.00036 -0.00033 0.00003 -0.04458 D71 0.07406 -0.00002 0.00123 -0.00239 -0.00117 0.07289 D72 -3.12705 -0.00010 -0.00064 -0.00153 -0.00217 -3.12922 D73 -3.06825 -0.00003 0.00119 -0.00269 -0.00150 -3.06975 D74 0.01383 -0.00011 -0.00068 -0.00183 -0.00250 0.01133 D75 0.00349 0.00018 0.00516 -0.00251 0.00264 0.00614 D76 3.12944 0.00014 0.00304 -0.00065 0.00239 3.13183 D77 -3.11625 0.00003 0.00080 -0.00015 0.00065 -3.11560 D78 0.00970 -0.00001 -0.00133 0.00171 0.00039 0.01009 D79 -2.97307 -0.00003 -0.00121 0.00067 -0.00054 -2.97361 D80 0.16592 -0.00002 -0.00085 0.00042 -0.00043 0.16550 D81 0.18496 0.00001 0.00102 -0.00129 -0.00028 0.18469 D82 -2.95924 0.00002 0.00138 -0.00154 -0.00016 -2.95940 D83 -3.13849 0.00001 0.00022 -0.00001 0.00021 -3.13829 D84 0.01665 0.00001 0.00009 0.00035 0.00044 0.01709 D85 0.00571 -0.00000 -0.00015 0.00024 0.00009 0.00580 D86 -3.12233 0.00000 -0.00027 0.00060 0.00032 -3.12201 D87 3.13875 -0.00001 -0.00025 0.00002 -0.00022 3.13853 D88 -0.00044 -0.00002 -0.00012 -0.00035 -0.00047 -0.00091 D89 -0.00539 -0.00000 0.00011 -0.00022 -0.00011 -0.00550 D90 3.13861 -0.00001 0.00024 -0.00059 -0.00036 3.13825 D91 -0.00208 0.00000 0.00010 -0.00012 -0.00002 -0.00211 D92 -3.13887 0.00000 -0.00004 0.00006 0.00003 -3.13884 D93 3.12622 -0.00000 0.00023 -0.00048 -0.00025 3.12597 D94 -0.01056 -0.00000 0.00009 -0.00029 -0.00020 -0.01077 D95 -0.00193 -0.00000 -0.00001 -0.00002 -0.00003 -0.00195 D96 -3.14132 -0.00000 -0.00015 0.00018 0.00003 -3.14128 D97 3.13488 0.00000 0.00012 -0.00020 -0.00007 3.13481 D98 -0.00451 0.00000 -0.00002 0.00000 -0.00001 -0.00452 D99 0.00224 -0.00000 -0.00003 0.00004 0.00001 0.00225 D100 -3.14112 0.00000 -0.00010 0.00019 0.00010 -3.14102 D101 -3.14155 -0.00000 0.00011 -0.00016 -0.00005 3.14158 D102 -0.00173 0.00000 0.00004 -0.00001 0.00004 -0.00169 D103 0.00145 0.00000 -0.00002 0.00008 0.00006 0.00151 D104 3.14061 0.00001 -0.00015 0.00046 0.00031 3.14092 D105 -3.13837 0.00000 0.00005 -0.00007 -0.00003 -3.13840 D106 0.00079 0.00001 -0.00008 0.00031 0.00022 0.00102 Item Value Threshold Converged? Maximum Force 0.000974 0.000002 NO RMS Force 0.000207 0.000001 NO Maximum Displacement 0.068832 0.000006 NO RMS Displacement 0.012075 0.000004 NO Predicted change in Energy=-2.984402D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182852 5.325550 7.765735 2 9 0 -0.097878 7.414228 1.290207 3 9 0 3.007785 10.129829 4.853907 4 8 0 2.690619 5.899806 5.074681 5 1 0 1.739549 5.731772 5.029776 6 7 0 4.828148 6.205011 1.538478 7 7 0 4.810638 8.212348 2.583356 8 7 0 4.680342 7.207924 3.478085 9 7 0 1.876459 7.707995 8.780524 10 7 0 -0.083464 9.155353 15.981880 11 6 0 4.899044 7.559016 1.439564 12 6 0 4.681172 6.023214 2.837531 13 6 0 4.407648 7.485312 4.863016 14 6 0 2.903304 7.290984 5.174027 15 6 0 2.057230 8.085593 4.124933 16 6 0 1.298955 7.386604 3.182119 17 6 0 0.627100 8.098607 2.197036 18 6 0 0.637141 9.497351 2.167072 19 6 0 1.424400 10.164712 3.082967 20 6 0 2.138207 9.474390 4.023052 21 6 0 2.547414 7.821055 6.502889 22 6 0 2.192819 7.098505 7.628906 23 6 0 1.760168 5.486218 9.394314 24 6 0 1.643019 6.831364 9.767745 25 6 0 1.277782 7.311578 11.107637 26 6 0 1.221018 6.444450 12.207741 27 6 0 0.870074 6.918883 13.462738 28 6 0 0.572189 8.278156 13.631771 29 6 0 0.630534 9.155388 12.539252 30 6 0 0.982085 8.670477 11.289269 31 6 0 0.210212 8.771698 14.924219 32 1 0 5.027035 8.078646 0.499862 33 1 0 4.573258 5.082428 3.356097 34 1 0 1.267794 6.303942 3.155404 35 1 0 -0.014543 10.008363 1.458541 36 1 0 2.559308 8.898401 6.628114 37 1 0 1.597829 4.609880 10.008116 38 1 0 1.462970 5.392481 12.096470 39 1 0 0.829269 6.246471 14.313201 40 1 0 0.399272 10.206524 12.677002 41 1 0 1.030229 9.338605 10.436109 42 1 0 4.706697 8.512607 5.059366 43 1 0 4.979314 6.804284 5.498290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176125 0.000000 3 F 5.678058 5.451568 0.000000 4 O 2.798100 4.938768 4.247638 0.000000 5 H 2.801251 4.493459 4.580639 0.966843 0.000000 6 N 6.822739 5.078344 5.450686 4.143298 4.685356 7 N 6.488136 5.138361 3.475976 4.006125 4.644332 8 N 5.307045 5.259349 3.637013 2.866930 3.637998 9 N 2.607626 7.751720 4.750105 4.203055 4.241735 10 N 9.343908 14.794492 11.590393 11.715848 11.618644 11 C 7.237852 5.001250 4.673722 4.565545 5.119653 12 C 5.569159 5.212337 4.871374 2.997061 3.680220 13 C 4.247359 5.750633 2.992184 2.346661 3.197102 14 C 3.331506 4.909821 2.858746 1.410844 1.950968 15 C 4.570455 3.623657 2.369358 2.465942 2.541680 16 C 5.102818 2.351858 3.638717 2.780124 2.519212 17 C 6.412536 1.347705 4.105178 4.168174 3.855368 18 C 7.151095 2.376667 3.638553 5.060957 4.856950 19 C 6.776507 3.618906 2.375828 4.874388 4.851839 20 C 5.587713 4.088127 1.369703 3.766793 3.896102 21 C 2.820501 5.859619 2.874286 2.398224 2.681009 22 C 1.778254 6.747302 4.189715 2.865091 2.971345 23 C 1.690191 8.534994 6.613242 4.438020 4.371489 24 C 2.562604 8.674048 6.073571 4.897970 4.864851 25 C 3.991462 9.913875 7.074219 6.354979 6.296778 26 C 4.680650 11.039588 8.417448 7.303212 7.231872 27 C 6.059533 12.220999 9.433554 8.643633 8.560378 28 C 6.761841 12.389898 9.295790 9.130612 9.046609 29 C 6.313780 11.406281 8.103418 8.400153 8.327263 30 C 5.004564 10.135370 6.902684 7.015469 6.956364 31 C 8.186033 13.704888 10.539550 10.555263 10.463271 32 H 8.274166 5.227890 5.219428 5.579888 6.069225 33 H 5.021758 5.614687 5.492759 2.676933 3.354513 34 H 4.801014 2.564519 4.533199 2.423093 2.015738 35 H 8.157081 2.600926 4.547278 6.105294 5.841215 36 H 3.768443 6.144645 2.205755 3.379640 3.640636 37 H 2.425430 9.313524 7.682687 5.215062 5.105154 38 H 4.390669 11.104010 8.791111 7.146329 7.080239 39 H 6.749044 13.108075 10.454885 9.430538 9.342136 40 H 7.150217 11.734700 8.246880 9.032905 8.961017 41 H 4.956213 9.413999 5.974758 6.582335 6.537646 42 H 4.883806 6.204590 2.354553 3.300232 4.066680 43 H 3.892063 6.622528 3.919362 2.497129 3.444686 6 7 8 9 10 6 N 0.000000 7 N 2.263068 0.000000 8 N 2.188551 1.351439 0.000000 9 N 7.963583 6.875222 6.018944 0.000000 10 N 15.538350 14.295522 13.521510 7.602347 0.000000 11 C 1.359463 1.320197 2.080064 7.940272 15.454858 12 C 1.319921 2.207641 1.346792 6.784104 14.327804 13 C 3.587275 2.426486 1.438520 4.669409 12.107364 14 C 4.254595 3.346403 2.457841 3.772947 11.366897 15 C 4.231350 3.158130 2.840675 4.674376 12.096039 16 C 4.068529 3.656814 3.399015 5.637281 12.995131 17 C 4.654912 4.202876 4.343175 6.712361 13.843538 18 C 5.366486 4.386639 4.827805 6.962431 13.837816 19 C 5.445197 3.940551 4.415866 6.221091 13.025914 20 C 4.908944 3.287455 3.449103 5.081555 12.167628 21 C 5.697255 4.542910 3.751633 2.377096 9.927394 22 C 6.696014 5.792340 4.840357 1.340815 8.898554 23 C 8.464238 7.945207 6.818611 2.307933 7.762574 24 C 8.846367 7.972226 6.994781 1.340739 6.855446 25 C 10.266372 9.271236 8.354533 2.435367 5.386162 26 C 11.265074 10.423034 9.421078 3.711060 4.826468 27 C 12.584274 11.643112 10.690883 4.853724 3.501015 28 C 12.986872 11.833692 11.005438 5.055769 2.592753 29 C 12.138440 10.838933 10.114263 4.216078 3.515890 30 C 10.767945 9.521587 8.765316 2.831974 4.836435 31 C 14.390667 13.182325 12.387148 6.453901 1.162791 32 H 2.151461 2.098964 3.122205 8.867518 16.339198 33 H 2.151488 3.232628 2.131685 6.602328 14.060021 34 H 3.911568 4.064603 3.544967 5.829564 13.208896 35 H 6.158208 5.270033 5.827775 7.904367 14.548532 36 H 6.189215 4.679661 4.156824 2.552689 9.723333 37 H 9.204030 8.855901 7.674179 3.344089 7.692459 38 H 11.111067 10.471765 9.376773 4.065473 5.625574 39 H 13.386049 12.542138 11.539276 5.817488 3.475509 40 H 12.637000 11.194578 10.580134 4.858731 3.501459 41 H 10.169141 8.787814 8.141082 2.473046 5.659459 42 H 4.211460 2.496314 2.050205 4.743908 11.944040 43 H 4.007754 3.241595 2.081715 4.606241 11.877075 11 12 13 14 15 11 C 0.000000 12 C 2.088174 0.000000 13 C 3.459324 2.512993 0.000000 14 C 4.242763 3.198011 1.548399 0.000000 15 C 3.945174 3.577134 2.535660 1.564559 0.000000 16 C 4.003357 3.662919 3.535411 2.559449 1.397306 17 C 4.372005 4.599238 4.666489 3.833515 2.400463 18 C 4.738167 5.373391 5.053032 4.364095 2.800523 19 C 4.643660 5.274354 4.387200 3.849416 2.410166 20 C 4.238548 4.447780 3.132464 2.584062 1.394881 21 C 5.588925 4.606517 2.502474 1.474281 2.442322 22 C 6.770796 5.505037 3.564440 2.562863 3.642878 23 C 8.799266 7.198058 5.615887 4.730197 5.883144 24 C 8.971610 7.609951 5.668085 4.785584 5.795343 25 C 10.326974 9.035353 6.987241 6.152273 7.068578 26 C 11.433450 9.997547 8.073599 7.281472 8.290018 27 C 12.696420 11.323503 9.316142 8.542553 9.484997 28 C 12.957189 11.767928 9.603667 8.828479 9.624054 29 C 11.998819 10.970031 8.716671 7.930197 8.601203 30 C 10.658077 9.598079 7.378064 6.556696 7.268132 31 C 14.328003 13.176937 10.977298 10.223087 10.977559 32 H 1.081404 3.131951 4.446661 5.194080 4.686249 33 H 3.148448 1.079645 2.841141 3.312301 3.992557 34 H 4.207767 3.439623 3.764340 2.779206 2.176574 35 H 5.490264 6.311321 6.124705 5.450029 3.885734 36 H 5.847168 5.209369 2.920403 2.194650 2.679301 37 H 9.644455 7.932327 6.529567 5.679877 6.848611 38 H 11.404829 9.822555 8.085414 7.321140 8.435129 39 H 13.565263 12.106940 10.180644 9.429587 10.425500 40 H 12.391015 11.517376 9.194044 8.430016 8.965772 41 H 9.953516 9.058675 6.775029 5.949005 6.515805 42 H 3.748239 3.336807 1.087805 2.181223 2.841687 43 H 4.129083 2.789014 1.092783 2.156812 3.473678 16 17 18 19 20 16 C 0.000000 17 C 1.388785 0.000000 18 C 2.433838 1.399100 0.000000 19 C 2.782706 2.385235 1.379859 0.000000 20 C 2.402158 2.740539 2.387130 1.367415 0.000000 21 C 3.574201 4.722818 5.025775 4.295318 3.008414 22 C 4.544877 5.740809 6.164919 5.536936 4.318564 23 C 6.512722 7.740105 8.341667 7.863469 6.700663 24 C 6.617941 7.742973 8.117235 7.472969 6.342893 25 C 7.925901 8.968924 9.226143 8.518051 7.457172 26 C 9.074998 10.163817 10.510764 9.856126 8.775586 27 C 10.300186 11.329908 11.588565 10.889552 9.861361 28 C 10.512768 11.436276 11.529527 10.750006 9.808714 29 C 9.546273 10.396068 10.377818 9.543075 8.654507 30 C 8.214293 9.117113 9.166089 8.352950 7.401405 31 C 11.873532 12.751785 12.784899 11.984574 11.092628 32 H 4.644568 4.715955 4.905454 4.899294 4.765113 33 H 4.007563 5.100287 6.033104 5.984941 5.065929 34 H 1.083440 2.133021 3.401820 3.864624 3.400319 35 H 3.401414 2.145751 1.089882 2.175721 3.390601 36 H 3.968488 4.899749 4.894319 3.931873 2.701006 37 H 7.375212 8.609674 9.289363 8.879410 7.731523 38 H 9.136141 10.296630 10.776126 10.198966 9.071824 39 H 11.199173 12.258577 12.575117 11.909028 10.863698 40 H 9.945561 10.692282 10.536514 9.648738 8.857243 41 H 7.516840 8.341608 8.279896 7.409893 6.509481 42 H 4.050265 5.000743 5.088847 4.172418 2.931913 43 H 4.387344 5.613850 6.099515 5.455609 4.168654 21 22 23 24 25 21 C 0.000000 22 C 1.384099 0.000000 23 C 3.798889 2.429675 0.000000 24 C 3.529406 2.224472 1.400926 0.000000 25 C 4.803669 3.603368 2.549532 1.469460 0.000000 26 C 6.016619 4.726300 3.020639 2.506266 1.401914 27 C 7.215739 5.984607 4.404188 3.775987 2.422176 28 C 7.411573 6.328697 5.211742 4.262696 2.793454 29 C 6.472446 5.548243 4.962814 3.755991 2.422413 30 C 5.106976 4.163560 3.786261 2.476732 1.402509 31 C 8.791191 7.742861 6.616388 5.692720 4.223500 32 H 6.500092 7.734127 9.823664 9.944895 11.276975 33 H 4.637502 5.290364 6.673574 7.263217 8.712959 34 H 3.891621 4.636725 6.311506 6.643946 8.015824 35 H 6.065756 7.170295 9.304617 9.048962 10.101871 36 H 1.084665 2.091776 4.464693 3.869046 4.922036 37 H 4.847677 3.493982 1.082162 2.234907 2.934374 38 H 6.193718 4.837595 2.720066 2.743312 2.166800 39 H 8.150602 6.874956 5.063596 4.654616 3.407529 40 H 6.958782 6.193534 5.908415 4.626272 3.408137 41 H 4.480516 3.774924 4.056974 2.666173 2.149667 42 H 2.687844 3.862875 6.052507 5.863577 7.055601 43 H 2.820847 3.520035 5.222950 5.418473 6.739692 26 27 28 29 30 26 C 0.000000 27 C 1.386819 0.000000 28 C 2.410668 1.401760 0.000000 29 C 2.794237 2.431494 1.402334 0.000000 30 C 2.419892 2.793671 2.410238 1.386068 0.000000 31 C 3.717131 2.450361 1.430047 2.451930 3.717378 32 H 12.418969 13.662413 13.868399 12.862173 11.537902 33 H 9.562647 10.919265 11.480885 10.791868 9.418378 34 H 9.053548 10.333318 10.683429 9.828197 8.475959 35 H 11.391813 12.426914 12.309566 11.132199 9.971280 36 H 6.240604 7.313282 7.306474 6.223163 4.926048 37 H 2.888942 4.218476 5.257287 5.291877 4.302202 38 H 1.085155 2.132632 3.387885 3.879237 3.409997 39 H 2.150726 1.084937 2.158281 3.412944 3.878571 40 H 3.879262 3.412861 2.158724 1.085055 2.150562 41 H 3.398708 3.878297 3.398031 2.148613 1.084710 42 H 8.217451 9.374236 9.520255 8.542656 7.260120 43 H 7.698766 8.962779 9.367420 8.603181 7.279831 31 32 33 34 35 31 C 0.000000 32 H 15.223146 0.000000 33 H 12.902261 4.164290 0.000000 34 H 12.071177 4.932887 3.529656 0.000000 35 H 13.524214 5.482735 6.993817 4.271588 0.000000 36 H 8.623205 6.657112 5.415140 4.523156 5.880579 37 H 6.588952 10.686378 7.302454 7.066713 10.239072 38 H 4.580904 12.425753 9.282464 8.989522 11.689951 39 H 2.670832 14.552884 11.637464 11.166559 13.420363 40 H 2.672912 13.199499 11.426189 10.326921 11.227840 41 H 4.597494 10.783828 8.988585 7.891405 9.062938 42 H 10.844392 4.591297 3.832109 4.508806 6.123180 43 H 10.745380 5.158542 2.778248 4.417560 7.178043 36 37 38 39 40 36 H 0.000000 37 H 5.544391 0.000000 38 H 6.587591 2.234250 0.000000 39 H 8.311818 4.669355 2.458612 0.000000 40 H 6.554844 6.315213 4.964221 4.306282 0.000000 41 H 4.127067 4.781860 4.303018 4.963216 2.484551 42 H 2.687208 7.027551 8.353310 10.286072 8.913565 43 H 3.393856 6.048833 7.608800 9.758928 9.169838 41 42 43 41 H 0.000000 42 H 6.565672 0.000000 43 H 6.811762 1.784753 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): 0.3397431 0.0578683 0.0550287 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 2815.8157659774 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7709263085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.011921 -0.006515 0.003334 Rot= 1.000000 0.000089 -0.000030 -0.000439 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3288 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3223 1776. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58402489 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000176165 -0.000217173 -0.000186802 2 9 0.000140415 0.000137966 0.000210518 3 9 -0.000077804 0.000120195 -0.000095804 4 8 -0.000016029 -0.000435584 0.000163188 5 1 0.000003712 0.000003600 -0.000064312 6 7 -0.000043807 -0.000156650 0.000204551 7 7 0.000045134 0.000206334 0.000004660 8 7 0.000008187 -0.000090374 0.000026558 9 7 0.000036146 0.000013223 -0.000096899 10 7 -0.000025953 0.000580256 -0.000212555 11 6 -0.000022026 -0.000089523 0.000263188 12 6 0.000018843 -0.000045613 -0.000377687 13 6 0.000139027 0.000069577 -0.000133277 14 6 0.000247346 0.000554457 -0.000233275 15 6 -0.000216013 -0.000411325 -0.000054883 16 6 0.000001694 0.000111587 0.000121269 17 6 -0.000121280 -0.000359813 -0.000193423 18 6 0.000076752 0.000472645 0.000038395 19 6 0.000038592 -0.000554250 0.000017277 20 6 -0.000134423 0.000609042 0.000013765 21 6 -0.000110446 -0.000002674 0.000219991 22 6 -0.000133040 0.000210298 0.000111803 23 6 -0.000149812 0.000097879 0.000168120 24 6 0.000128014 -0.000154406 -0.000155047 25 6 0.000047539 -0.000041323 -0.000008918 26 6 -0.000060389 0.000062803 0.000136766 27 6 0.000040096 -0.000158157 0.000012740 28 6 -0.000078634 0.000812468 -0.000184807 29 6 0.000082789 -0.000161353 -0.000210050 30 6 -0.000072797 0.000220292 0.000085104 31 6 0.000075236 -0.001281031 0.000413192 32 1 -0.000009260 -0.000005484 0.000049437 33 1 -0.000003378 -0.000010836 -0.000022257 34 1 0.000021840 -0.000024845 -0.000075440 35 1 0.000008455 0.000008513 0.000017581 36 1 -0.000012960 -0.000050209 0.000042105 37 1 -0.000026121 0.000039574 -0.000012551 38 1 -0.000003069 0.000005225 0.000021768 39 1 0.000000035 -0.000004255 0.000006323 40 1 -0.000000572 0.000016808 -0.000010733 41 1 0.000006183 -0.000024625 0.000004696 42 1 0.000011509 -0.000067309 0.000044609 43 1 -0.000035896 -0.000005926 -0.000068883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281031 RMS 0.000215855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001358489 RMS 0.000135281 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.22D-05 DEPred=-2.98D-05 R= 4.07D-01 Trust test= 4.07D-01 RLast= 5.02D-02 DXMaxT set to 3.86D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00271 0.00895 0.01122 0.01165 0.01187 Eigenvalues --- 0.01292 0.01443 0.01573 0.01680 0.01696 Eigenvalues --- 0.01774 0.01795 0.01829 0.02018 0.02052 Eigenvalues --- 0.02063 0.02064 0.02079 0.02124 0.02128 Eigenvalues --- 0.02132 0.02166 0.02166 0.02179 0.02194 Eigenvalues --- 0.02198 0.02200 0.02240 0.02250 0.02266 Eigenvalues --- 0.02324 0.02445 0.02473 0.02512 0.02554 Eigenvalues --- 0.03053 0.04219 0.05483 0.06178 0.06906 Eigenvalues --- 0.07041 0.07758 0.09221 0.12309 0.12980 Eigenvalues --- 0.15686 0.15982 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16016 0.16061 Eigenvalues --- 0.16233 0.17053 0.19987 0.21913 0.22073 Eigenvalues --- 0.22467 0.22981 0.23401 0.23543 0.23620 Eigenvalues --- 0.23707 0.23931 0.24448 0.24869 0.24944 Eigenvalues --- 0.24961 0.24994 0.24997 0.25486 0.25822 Eigenvalues --- 0.26943 0.27468 0.28006 0.29533 0.34271 Eigenvalues --- 0.34375 0.34524 0.34893 0.35072 0.35195 Eigenvalues --- 0.35276 0.35306 0.35345 0.35389 0.35531 Eigenvalues --- 0.35734 0.35777 0.35847 0.35943 0.37230 Eigenvalues --- 0.40111 0.40994 0.41548 0.42298 0.42778 Eigenvalues --- 0.43558 0.43666 0.44260 0.45329 0.45447 Eigenvalues --- 0.45944 0.46518 0.46627 0.46668 0.48042 Eigenvalues --- 0.48553 0.49722 0.51261 0.51888 0.52205 Eigenvalues --- 0.53279 0.53895 0.54359 0.55869 0.56548 Eigenvalues --- 0.59723 0.63864 1.26130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.37782316D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.74280 0.15309 0.10411 Iteration 1 RMS(Cart)= 0.00401800 RMS(Int)= 0.00002907 Iteration 2 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36041 0.00016 -0.00013 0.00062 0.00049 3.36090 R2 3.19400 0.00014 -0.00015 0.00069 0.00053 3.19453 R3 2.54679 -0.00029 0.00015 -0.00069 -0.00055 2.54625 R4 2.58836 -0.00005 -0.00039 0.00073 0.00034 2.58871 R5 1.82707 -0.00000 -0.00032 0.00076 0.00044 1.82751 R6 2.66611 0.00042 0.00004 0.00048 0.00051 2.66662 R7 2.56901 0.00005 0.00012 -0.00024 -0.00012 2.56889 R8 2.49429 -0.00036 -0.00005 -0.00014 -0.00019 2.49410 R9 2.55385 -0.00008 -0.00015 0.00040 0.00025 2.55410 R10 2.49481 -0.00007 -0.00004 0.00003 -0.00002 2.49479 R11 2.54507 0.00016 -0.00003 0.00022 0.00020 2.54526 R12 2.71841 -0.00011 0.00010 -0.00039 -0.00029 2.71812 R13 2.53377 -0.00017 -0.00006 -0.00010 -0.00017 2.53361 R14 2.53363 -0.00004 0.00026 -0.00060 -0.00034 2.53329 R15 2.19736 0.00000 0.00005 -0.00011 -0.00007 2.19729 R16 2.04356 -0.00005 -0.00010 0.00018 0.00008 2.04364 R17 2.04023 -0.00000 -0.00009 0.00021 0.00012 2.04035 R18 2.92605 0.00009 0.00003 0.00007 0.00010 2.92615 R19 2.05565 -0.00005 -0.00010 0.00014 0.00005 2.05570 R20 2.06506 -0.00005 -0.00012 0.00021 0.00009 2.06515 R21 2.95659 0.00019 0.00100 -0.00172 -0.00072 2.95587 R22 2.78599 0.00014 -0.00039 0.00103 0.00064 2.78663 R23 2.64053 -0.00003 -0.00003 0.00002 -0.00001 2.64052 R24 2.63594 0.00047 0.00027 0.00006 0.00033 2.63627 R25 2.62442 0.00001 -0.00004 0.00013 0.00009 2.62451 R26 2.04740 0.00003 -0.00009 0.00026 0.00017 2.04758 R27 2.64392 0.00018 0.00018 -0.00015 0.00002 2.64394 R28 2.60756 -0.00029 0.00002 -0.00051 -0.00049 2.60706 R29 2.05958 -0.00001 -0.00004 0.00006 0.00002 2.05960 R30 2.58404 -0.00030 0.00003 -0.00045 -0.00042 2.58362 R31 2.61557 -0.00012 0.00014 -0.00051 -0.00037 2.61520 R32 2.04972 -0.00005 -0.00002 -0.00005 -0.00008 2.04964 R33 2.64737 -0.00010 -0.00005 -0.00009 -0.00013 2.64723 R34 2.04499 -0.00004 -0.00004 0.00004 -0.00000 2.04499 R35 2.77688 0.00006 0.00005 -0.00004 0.00001 2.77688 R36 2.64923 0.00006 0.00009 -0.00015 -0.00006 2.64917 R37 2.65036 0.00010 0.00003 0.00009 0.00011 2.65047 R38 2.62071 -0.00014 0.00000 -0.00018 -0.00017 2.62053 R39 2.05065 -0.00001 -0.00011 0.00026 0.00015 2.05079 R40 2.64894 0.00005 0.00004 0.00000 0.00004 2.64898 R41 2.05023 0.00001 -0.00007 0.00018 0.00011 2.05035 R42 2.65003 0.00008 0.00005 -0.00004 0.00001 2.65003 R43 2.70240 -0.00007 -0.00008 0.00008 0.00000 2.70240 R44 2.61929 -0.00012 -0.00002 -0.00011 -0.00013 2.61916 R45 2.05046 0.00002 -0.00007 0.00020 0.00013 2.05058 R46 2.04980 -0.00002 -0.00005 0.00010 0.00004 2.04985 A1 1.55156 -0.00013 -0.00001 -0.00030 -0.00031 1.55125 A2 1.89963 0.00000 0.00054 -0.00130 -0.00076 1.89887 A3 1.78708 -0.00008 -0.00055 0.00126 0.00072 1.78779 A4 1.78467 -0.00022 -0.00062 0.00127 0.00064 1.78531 A5 1.91648 0.00009 0.00036 -0.00077 -0.00041 1.91607 A6 2.10872 -0.00009 -0.00003 -0.00020 -0.00022 2.10850 A7 2.24931 0.00000 -0.00038 0.00107 0.00069 2.25000 A8 1.95659 -0.00006 -0.00012 0.00000 -0.00012 1.95647 A9 2.01126 0.00021 0.00070 -0.00148 -0.00078 2.01048 A10 2.15075 -0.00008 -0.00033 0.00074 0.00041 2.15115 A11 2.12115 -0.00012 -0.00037 0.00073 0.00036 2.12151 A12 1.92517 0.00001 0.00010 -0.00028 -0.00018 1.92500 A13 2.21914 -0.00003 0.00001 -0.00006 -0.00005 2.21909 A14 2.13887 0.00002 -0.00011 0.00034 0.00023 2.13910 A15 1.93195 -0.00004 0.00009 -0.00028 -0.00020 1.93175 A16 1.87944 0.00008 0.00021 0.00007 0.00027 1.87971 A17 1.91808 -0.00006 -0.00023 0.00008 -0.00015 1.91792 A18 1.92768 0.00006 0.00046 -0.00072 -0.00026 1.92742 A19 1.88942 -0.00003 -0.00026 0.00032 0.00006 1.88948 A20 1.91749 -0.00001 -0.00026 0.00054 0.00028 1.91778 A21 1.82975 -0.00019 -0.00036 0.00007 -0.00029 1.82946 A22 1.95203 0.00002 0.00014 -0.00064 -0.00051 1.95152 A23 1.96234 -0.00006 0.00004 -0.00154 -0.00150 1.96083 A24 1.90389 0.00023 0.00024 0.00063 0.00087 1.90476 A25 1.95029 0.00012 -0.00017 0.00124 0.00107 1.95136 A26 1.86633 -0.00011 0.00013 0.00030 0.00043 1.86676 A27 2.08499 -0.00011 -0.00059 0.00075 0.00016 2.08515 A28 2.12145 0.00024 0.00063 -0.00064 -0.00000 2.12145 A29 2.07177 -0.00013 0.00002 -0.00023 -0.00021 2.07156 A30 2.07677 0.00007 0.00017 -0.00009 0.00008 2.07685 A31 2.13191 0.00001 -0.00024 0.00045 0.00021 2.13212 A32 2.07249 -0.00008 0.00013 -0.00057 -0.00044 2.07205 A33 2.06823 -0.00001 -0.00008 0.00018 0.00011 2.06833 A34 2.09109 0.00002 0.00018 -0.00039 -0.00020 2.09088 A35 2.12265 -0.00001 -0.00013 0.00027 0.00014 2.12279 A36 2.06394 -0.00012 -0.00010 -0.00030 -0.00040 2.06354 A37 2.06961 0.00008 -0.00001 0.00035 0.00035 2.06995 A38 2.14825 0.00004 0.00011 -0.00006 0.00004 2.14829 A39 2.10597 0.00031 0.00027 0.00040 0.00067 2.10665 A40 2.05894 0.00027 0.00051 -0.00028 0.00023 2.05917 A41 2.10233 -0.00015 -0.00028 0.00024 -0.00004 2.10230 A42 2.12063 -0.00012 -0.00028 0.00009 -0.00019 2.12044 A43 2.22363 -0.00018 0.00006 -0.00104 -0.00098 2.22265 A44 2.04714 0.00014 0.00007 0.00059 0.00065 2.04779 A45 2.01241 0.00004 -0.00012 0.00045 0.00033 2.01274 A46 1.96687 0.00010 0.00011 0.00008 0.00020 1.96707 A47 2.19508 -0.00010 -0.00008 -0.00034 -0.00042 2.19466 A48 2.11986 -0.00000 -0.00005 0.00024 0.00019 2.12005 A49 1.94876 0.00001 0.00008 -0.00014 -0.00005 1.94871 A50 2.10257 0.00002 -0.00028 0.00067 0.00039 2.10296 A51 2.23169 -0.00002 0.00020 -0.00052 -0.00031 2.23138 A52 2.00091 0.00008 -0.00007 0.00037 0.00030 2.00120 A53 2.09555 -0.00005 0.00004 -0.00026 -0.00022 2.09533 A54 2.18661 -0.00003 0.00002 -0.00011 -0.00008 2.18653 A55 2.12170 -0.00001 -0.00013 0.00028 0.00015 2.12185 A56 2.07959 0.00002 0.00005 -0.00008 -0.00003 2.07956 A57 2.08190 -0.00001 0.00008 -0.00021 -0.00013 2.08177 A58 2.10455 0.00005 -0.00003 0.00015 0.00012 2.10467 A59 2.10612 -0.00000 0.00010 -0.00022 -0.00012 2.10600 A60 2.07243 -0.00005 -0.00006 0.00006 0.00000 2.07243 A61 2.08821 -0.00003 -0.00012 0.00024 0.00012 2.08832 A62 2.10234 0.00002 -0.00006 0.00017 0.00010 2.10244 A63 2.09263 0.00001 0.00019 -0.00040 -0.00022 2.09241 A64 2.09879 0.00000 0.00021 -0.00050 -0.00029 2.09850 A65 2.09144 -0.00030 -0.00016 -0.00005 -0.00020 2.09123 A66 2.09295 0.00030 -0.00005 0.00055 0.00050 2.09345 A67 2.08781 0.00004 -0.00014 0.00040 0.00026 2.08807 A68 2.09235 -0.00000 0.00020 -0.00046 -0.00026 2.09208 A69 2.10303 -0.00003 -0.00005 0.00006 0.00000 2.10303 A70 2.10509 -0.00004 0.00001 -0.00009 -0.00008 2.10501 A71 2.07782 0.00000 0.00014 -0.00035 -0.00021 2.07761 A72 2.10027 0.00004 -0.00015 0.00044 0.00029 2.10056 A73 3.12537 0.00136 0.00513 0.01584 0.02097 3.14634 A74 3.14016 0.00007 0.00041 0.00017 0.00057 3.14074 D1 -0.00812 0.00006 0.00061 0.00194 0.00255 -0.00557 D2 3.07752 0.00004 0.00037 0.00165 0.00201 3.07954 D3 0.00113 -0.00007 -0.00073 -0.00184 -0.00257 -0.00144 D4 3.12454 -0.00003 -0.00009 -0.00113 -0.00122 3.12332 D5 -2.88748 -0.00002 -0.00171 0.00438 0.00267 -2.88481 D6 -0.82673 0.00015 -0.00157 0.00484 0.00328 -0.82345 D7 1.27340 -0.00001 -0.00128 0.00369 0.00241 1.27581 D8 0.00396 -0.00001 -0.00003 0.00056 0.00053 0.00449 D9 3.13678 0.00000 0.00015 -0.00046 -0.00031 3.13647 D10 -0.01169 0.00001 -0.00004 -0.00017 -0.00021 -0.01190 D11 3.12940 -0.00000 0.00046 -0.00116 -0.00070 3.12870 D12 -0.01228 0.00000 -0.00011 0.00054 0.00044 -0.01184 D13 -3.02469 -0.00000 0.00025 -0.00030 -0.00005 -3.02474 D14 0.00513 0.00000 0.00009 -0.00069 -0.00060 0.00453 D15 -3.12785 -0.00000 -0.00010 0.00032 0.00022 -3.12763 D16 0.01590 -0.00000 0.00010 -0.00025 -0.00015 0.01575 D17 -3.12522 0.00001 -0.00037 0.00068 0.00031 -3.12491 D18 3.01491 -0.00001 -0.00025 0.00054 0.00029 3.01520 D19 -0.12621 -0.00000 -0.00072 0.00147 0.00075 -0.12545 D20 1.74455 0.00010 0.00031 0.00041 0.00072 1.74527 D21 -0.36422 0.00000 -0.00043 0.00141 0.00098 -0.36323 D22 -2.45249 -0.00000 -0.00011 0.00068 0.00057 -2.45192 D23 -1.24073 0.00009 0.00067 -0.00043 0.00024 -1.24049 D24 2.93369 -0.00001 -0.00007 0.00057 0.00050 2.93419 D25 0.84542 -0.00001 0.00025 -0.00016 0.00008 0.84550 D26 0.01308 -0.00004 -0.00030 -0.00148 -0.00178 0.01130 D27 -3.07530 -0.00001 -0.00007 -0.00118 -0.00125 -3.07655 D28 -0.01246 -0.00002 -0.00027 0.00005 -0.00022 -0.01268 D29 -3.13906 0.00001 0.00022 0.00006 0.00029 -3.13877 D30 1.20929 -0.00004 -0.00049 0.00210 0.00161 1.21089 D31 -0.88388 -0.00008 -0.00057 0.00249 0.00192 -0.88195 D32 -2.94372 -0.00016 -0.00077 0.00097 0.00019 -2.94352 D33 -2.99402 0.00007 0.00012 0.00154 0.00165 -2.99236 D34 1.19601 0.00003 0.00004 0.00193 0.00197 1.19798 D35 -0.86383 -0.00005 -0.00017 0.00041 0.00024 -0.86359 D36 -0.89401 0.00007 -0.00009 0.00197 0.00188 -0.89213 D37 -2.98717 0.00004 -0.00017 0.00236 0.00220 -2.98497 D38 1.23617 -0.00005 -0.00037 0.00084 0.00047 1.23664 D39 -0.08021 -0.00006 -0.00058 -0.00248 -0.00306 -0.08327 D40 -3.11344 -0.00008 -0.00122 -0.00125 -0.00248 -3.11591 D41 1.93574 -0.00015 -0.00080 -0.00238 -0.00318 1.93257 D42 -1.09748 -0.00016 -0.00144 -0.00115 -0.00260 -1.10007 D43 -2.23552 0.00006 -0.00080 -0.00036 -0.00116 -2.23668 D44 1.01444 0.00005 -0.00144 0.00087 -0.00057 1.01387 D45 0.13158 -0.00005 -0.00011 -0.00066 -0.00077 0.13081 D46 -3.00895 -0.00004 -0.00019 -0.00027 -0.00045 -3.00940 D47 -1.92050 0.00015 0.00044 -0.00056 -0.00012 -1.92061 D48 1.22216 0.00016 0.00037 -0.00016 0.00020 1.22236 D49 2.28051 -0.00013 0.00017 -0.00224 -0.00206 2.27845 D50 -0.86002 -0.00012 0.00010 -0.00184 -0.00174 -0.86176 D51 -3.06294 -0.00000 -0.00078 0.00192 0.00114 -3.06181 D52 0.00955 -0.00004 0.00042 -0.00175 -0.00134 0.00821 D53 -0.02663 0.00003 -0.00012 0.00070 0.00058 -0.02605 D54 3.04586 -0.00001 0.00108 -0.00297 -0.00189 3.04397 D55 0.02429 0.00000 0.00170 -0.00342 -0.00172 0.02257 D56 3.11173 -0.00003 0.00080 -0.00236 -0.00156 3.11016 D57 -3.00973 -0.00001 0.00110 -0.00226 -0.00116 -3.01089 D58 0.07771 -0.00004 0.00019 -0.00120 -0.00101 0.07670 D59 3.13796 -0.00000 0.00022 -0.00082 -0.00060 3.13736 D60 -0.05684 -0.00000 -0.00026 0.00061 0.00035 -0.05649 D61 0.06310 0.00003 -0.00092 0.00268 0.00177 0.06486 D62 -3.13171 0.00003 -0.00140 0.00411 0.00272 -3.12900 D63 -3.10554 -0.00002 0.00003 0.00002 0.00006 -3.10548 D64 0.09088 -0.00000 -0.00003 0.00030 0.00027 0.09115 D65 0.08995 -0.00001 0.00053 -0.00144 -0.00091 0.08904 D66 -2.99681 0.00000 0.00046 -0.00117 -0.00070 -2.99752 D67 -0.03877 0.00001 -0.00044 0.00095 0.00051 -0.03826 D68 3.04535 -0.00001 -0.00038 0.00068 0.00030 3.04565 D69 3.04152 0.00000 -0.00081 0.00142 0.00061 3.04214 D70 -0.04458 0.00002 0.00009 0.00035 0.00044 -0.04414 D71 0.07289 0.00001 0.00064 -0.00117 -0.00054 0.07236 D72 -3.12922 -0.00001 0.00038 -0.00150 -0.00111 -3.13033 D73 -3.06975 0.00000 0.00071 -0.00156 -0.00085 -3.07060 D74 0.01133 -0.00002 0.00046 -0.00189 -0.00143 0.00990 D75 0.00614 0.00007 0.00074 0.00146 0.00221 0.00834 D76 3.13183 0.00004 0.00022 0.00145 0.00167 3.13350 D77 -3.11560 0.00002 0.00005 0.00067 0.00073 -3.11488 D78 0.01009 -0.00000 -0.00047 0.00065 0.00019 0.01028 D79 -2.97361 -0.00002 -0.00020 -0.00049 -0.00068 -2.97429 D80 0.16550 -0.00001 -0.00012 -0.00036 -0.00048 0.16501 D81 0.18469 0.00000 0.00035 -0.00048 -0.00013 0.18456 D82 -2.95940 0.00001 0.00042 -0.00035 0.00008 -2.95932 D83 -3.13829 0.00001 0.00001 0.00021 0.00022 -3.13807 D84 0.01709 0.00001 -0.00009 0.00043 0.00034 0.01743 D85 0.00580 -0.00000 -0.00006 0.00008 0.00002 0.00581 D86 -3.12201 -0.00000 -0.00016 0.00030 0.00014 -3.12187 D87 3.13853 -0.00001 -0.00001 -0.00021 -0.00022 3.13830 D88 -0.00091 -0.00001 0.00009 -0.00045 -0.00036 -0.00127 D89 -0.00550 0.00000 0.00006 -0.00009 -0.00003 -0.00553 D90 3.13825 0.00000 0.00016 -0.00032 -0.00016 3.13809 D91 -0.00211 0.00000 0.00003 0.00001 0.00004 -0.00207 D92 -3.13884 -0.00000 -0.00002 -0.00000 -0.00002 -3.13886 D93 3.12597 0.00000 0.00013 -0.00021 -0.00008 3.12589 D94 -0.01077 -0.00000 0.00008 -0.00022 -0.00014 -0.01091 D95 -0.00195 -0.00000 0.00000 -0.00009 -0.00008 -0.00204 D96 -3.14128 -0.00001 -0.00005 -0.00010 -0.00015 -3.14144 D97 3.13481 0.00000 0.00005 -0.00008 -0.00002 3.13478 D98 -0.00452 -0.00000 -0.00000 -0.00009 -0.00009 -0.00461 D99 0.00225 0.00000 -0.00001 0.00008 0.00007 0.00232 D100 -3.14102 -0.00000 -0.00005 0.00009 0.00004 -3.14098 D101 3.14158 0.00001 0.00004 0.00010 0.00014 -3.14147 D102 -0.00169 0.00000 0.00000 0.00011 0.00011 -0.00158 D103 0.00151 -0.00000 -0.00002 0.00001 -0.00002 0.00149 D104 3.14092 -0.00000 -0.00012 0.00024 0.00012 3.14104 D105 -3.13840 0.00000 0.00002 -0.00000 0.00002 -3.13838 D106 0.00102 0.00000 -0.00008 0.00023 0.00015 0.00116 Item Value Threshold Converged? Maximum Force 0.001358 0.000002 NO RMS Force 0.000135 0.000001 NO Maximum Displacement 0.031204 0.000006 NO RMS Displacement 0.004018 0.000004 NO Predicted change in Energy=-1.688149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182841 5.327373 7.764040 2 9 0 -0.093843 7.409181 1.289606 3 9 0 3.002674 10.132818 4.854994 4 8 0 2.691442 5.901907 5.078441 5 1 0 1.740035 5.734860 5.032007 6 7 0 4.825223 6.206516 1.537853 7 7 0 4.810858 8.212969 2.583138 8 7 0 4.679820 7.208539 3.477954 9 7 0 1.878443 7.709087 8.781979 10 7 0 -0.084535 9.171865 15.975415 11 6 0 4.897350 7.560380 1.438786 12 6 0 4.678911 6.024043 2.836785 13 6 0 4.408848 7.486466 4.862957 14 6 0 2.904559 7.293468 5.175306 15 6 0 2.057262 8.085679 4.125950 16 6 0 1.300731 7.384909 3.183065 17 6 0 0.628728 8.095136 2.196737 18 6 0 0.637110 9.493867 2.165131 19 6 0 1.422111 10.162663 3.081523 20 6 0 2.135754 9.474728 4.023159 21 6 0 2.548629 7.824029 6.504337 22 6 0 2.193706 7.100760 7.629548 23 6 0 1.757018 5.486602 9.392236 24 6 0 1.642999 6.831416 9.767557 25 6 0 1.278182 7.310455 11.107987 26 6 0 1.218459 6.441922 12.206786 27 6 0 0.867741 6.915238 13.462167 28 6 0 0.572927 8.274949 13.633220 29 6 0 0.634323 9.153543 12.541957 30 6 0 0.985629 8.669842 11.291511 31 6 0 0.211033 8.766918 14.926291 32 1 0 5.025499 8.080204 0.499161 33 1 0 4.569888 5.082980 3.354747 34 1 0 1.272657 6.302090 3.155624 35 1 0 -0.014097 10.003588 1.455213 36 1 0 2.560523 8.901285 6.629989 37 1 0 1.591926 4.609967 10.004877 38 1 0 1.458089 5.389493 12.094089 39 1 0 0.824627 6.241663 14.311670 40 1 0 0.405461 10.205069 12.681254 41 1 0 1.036228 9.339036 10.439298 42 1 0 4.708687 8.513622 5.058972 43 1 0 4.980544 6.804875 5.497683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.171856 0.000000 3 F 5.676881 5.451477 0.000000 4 O 2.793065 4.938113 4.248224 0.000000 5 H 2.797522 4.491328 4.579042 0.967077 0.000000 6 N 6.820593 5.070034 5.453527 4.145065 4.685078 7 N 6.486516 5.135698 3.480902 4.007426 4.644129 8 N 5.305113 5.255186 3.641492 2.867489 3.637189 9 N 2.607953 7.753419 4.749693 4.200365 4.240167 10 N 9.346003 14.791218 11.580935 11.710795 11.614656 11 C 7.236279 4.995711 4.677362 4.567675 5.119805 12 C 5.567186 5.204955 4.874933 2.998327 3.679622 13 C 4.246537 5.748830 2.996760 2.346645 3.196759 14 C 3.329857 4.909427 2.859045 1.411115 1.950874 15 C 4.567244 3.623500 2.369828 2.465418 2.539276 16 C 5.098716 2.351725 3.639088 2.779537 2.516791 17 C 6.408639 1.347416 4.105374 4.167645 3.852877 18 C 7.148198 2.376290 3.638614 5.060616 4.854437 19 C 6.773825 3.618113 2.375767 4.873698 4.848804 20 C 5.585424 4.087774 1.369884 3.766624 3.893710 21 C 2.820274 5.860732 2.873499 2.397526 2.680710 22 C 1.778513 6.747064 4.188789 2.862366 2.969633 23 C 1.690473 8.530803 6.612530 4.433334 4.367323 24 C 2.562743 8.673297 6.072993 4.893979 4.861819 25 C 3.991617 9.914273 7.073863 6.351122 6.293913 26 C 4.680838 11.038231 8.417540 7.298946 7.228377 27 C 6.059657 12.220469 9.433673 8.639421 8.556973 28 C 6.762196 12.391890 9.295838 9.127085 9.044062 29 C 6.313951 11.410015 8.102930 8.396961 8.325224 30 C 5.004844 10.138670 6.901994 7.012383 6.954469 31 C 8.186350 13.707501 10.539923 10.551819 10.460788 32 H 8.272681 5.223288 5.222865 5.582347 6.069728 33 H 5.019920 5.605926 5.496160 2.677745 3.353538 34 H 4.797500 2.564176 4.533795 2.422875 2.015193 35 H 8.154436 2.600910 4.547100 6.105040 5.838876 36 H 3.768496 6.147498 2.205171 3.379455 3.640467 37 H 2.425944 9.307705 7.682018 5.210357 5.100663 38 H 4.390723 11.100653 8.791438 7.141642 7.076142 39 H 6.749231 13.106518 10.455319 9.426184 9.338467 40 H 7.150523 11.740355 8.246277 9.030265 8.959622 41 H 4.956326 9.419038 5.973396 6.579695 6.536378 42 H 4.883592 6.204209 2.360908 3.300107 4.066342 43 H 3.891854 6.619857 3.924313 2.496217 3.444225 6 7 8 9 10 6 N 0.000000 7 N 2.262450 0.000000 8 N 2.188420 1.351571 0.000000 9 N 7.963579 6.875942 6.019215 0.000000 10 N 15.535192 14.291166 13.518145 7.598587 0.000000 11 C 1.359399 1.320187 2.080701 7.940932 15.450878 12 C 1.319822 2.207520 1.346896 6.784344 14.325599 13 C 3.587194 2.426313 1.438369 4.670251 12.104452 14 C 4.254584 3.346460 2.457595 3.772763 11.362456 15 C 4.229789 3.158919 2.840262 4.674655 12.090364 16 C 4.064157 3.656035 3.396514 5.637968 12.990627 17 C 4.648826 4.201596 4.340382 6.713884 13.839077 18 C 5.361012 4.385842 4.825944 6.964842 13.832873 19 C 5.441983 3.941231 4.415504 6.222819 13.019375 20 C 4.908278 3.289662 3.450381 5.082329 12.160503 21 C 5.697824 4.543650 3.752306 2.376975 9.922274 22 C 6.695767 5.792473 4.840259 1.340727 8.895693 23 C 8.463066 7.944987 6.818106 2.307943 7.765998 24 C 8.845624 7.972446 6.994541 1.340561 6.855624 25 C 10.265849 9.271860 8.354576 2.435064 5.386436 26 C 11.264559 10.423845 9.421318 3.710875 4.832488 27 C 12.583847 11.644121 10.691234 4.853439 3.509360 28 C 12.986852 11.835041 11.006054 5.055602 2.592796 29 C 12.138324 10.840028 10.114606 4.215652 3.507951 30 C 10.767744 9.522440 8.765508 2.831593 4.830759 31 C 14.390854 13.184031 12.388020 6.453823 1.162756 32 H 2.151674 2.099203 3.122899 8.868300 16.334582 33 H 2.151426 3.232689 2.131963 6.602664 14.059299 34 H 3.904746 4.061781 3.540382 5.831165 13.206991 35 H 6.151715 5.268655 5.825516 7.907461 14.544174 36 H 6.190355 4.681323 4.158381 2.552965 9.716302 37 H 9.202917 8.855809 7.673878 3.343968 7.698620 38 H 11.110321 10.472405 9.376901 4.065377 5.634777 39 H 13.385679 12.543306 11.539790 5.817331 3.490087 40 H 12.637171 11.195889 10.580646 4.858389 3.486991 41 H 10.168820 8.788351 8.140952 2.472401 5.650897 42 H 4.211247 2.496114 2.050291 4.745349 11.940560 43 H 4.007794 3.241311 2.081511 4.607302 11.876048 11 12 13 14 15 11 C 0.000000 12 C 2.088648 0.000000 13 C 3.459631 2.513362 0.000000 14 C 4.243118 3.198194 1.548450 0.000000 15 C 3.944984 3.575659 2.536177 1.564180 0.000000 16 C 4.001121 3.658410 3.534508 2.559229 1.397302 17 C 4.368248 4.593808 4.665675 3.833270 2.400555 18 C 4.734511 5.369074 5.053112 4.363970 2.800828 19 C 4.641955 5.272079 4.388182 3.848878 2.410001 20 C 4.239118 4.447736 3.134550 2.583873 1.395057 21 C 5.589796 4.607493 2.503696 1.474620 2.442668 22 C 6.771003 5.505101 3.565059 2.562372 3.641961 23 C 8.798841 7.197237 5.616584 4.729070 5.880400 24 C 8.971656 7.609481 5.668695 4.784745 5.794179 25 C 10.327357 9.035076 6.988022 6.151593 7.068011 26 C 11.433942 9.997313 8.074743 7.280781 8.288874 27 C 12.697073 11.323337 9.317303 8.541881 9.484188 28 C 12.958220 11.768121 9.604868 8.828143 9.624305 29 C 11.999666 10.970088 8.717409 7.929779 8.601992 30 C 10.658737 9.598071 7.378693 6.556268 7.268762 31 C 14.329344 13.177308 10.978702 10.222908 10.978161 32 H 1.081449 3.132477 4.446965 5.194581 4.686583 33 H 3.148913 1.079708 2.842073 3.312706 3.990520 34 H 4.203479 3.432424 3.762104 2.779397 2.176770 35 H 5.485603 6.306333 6.124628 5.449991 3.886096 36 H 5.848707 5.210996 2.922400 2.195345 2.681174 37 H 9.644102 7.931622 6.530593 5.678815 6.845356 38 H 11.405120 9.822119 8.086628 7.320311 8.433248 39 H 13.566032 12.106850 10.182060 9.428974 10.424426 40 H 12.392116 11.517678 9.194763 8.429837 8.967356 41 H 9.953950 9.058506 6.775114 5.948497 6.517038 42 H 3.748335 3.337215 1.087830 2.181097 2.843188 43 H 4.129450 2.789455 1.092831 2.156934 3.473858 16 17 18 19 20 16 C 0.000000 17 C 1.388832 0.000000 18 C 2.433986 1.399113 0.000000 19 C 2.782259 2.384737 1.379597 0.000000 20 C 2.402158 2.740478 2.387167 1.367194 0.000000 21 C 3.575042 4.723869 5.027024 4.295801 3.008574 22 C 4.544157 5.740503 6.165209 5.536708 4.318000 23 C 6.508884 7.736452 8.339269 7.861476 6.698923 24 C 6.616573 7.742290 8.117717 7.473222 6.342555 25 C 7.925304 8.969275 9.227835 8.519386 7.457499 26 C 9.073232 10.162775 10.511288 9.856765 8.775597 27 C 10.298933 11.329572 11.589889 10.890862 9.861730 28 C 10.513211 11.438033 11.532863 10.752809 9.809953 29 C 9.547829 10.399223 10.382406 9.546662 8.656061 30 C 8.215671 9.119900 9.170130 8.356012 7.402673 31 C 11.874374 12.754110 12.788948 11.988050 11.094316 32 H 4.643347 4.713129 4.902230 4.897920 4.765908 33 H 4.001967 5.093802 6.028089 5.982168 5.065495 34 H 1.083530 2.132868 3.401829 3.864176 3.400468 35 H 3.401724 2.145989 1.089894 2.175519 3.390560 36 H 3.970864 4.902595 4.897513 3.934294 2.702745 37 H 7.370361 8.604720 9.285784 8.876605 7.729334 38 H 9.133061 10.293976 10.775162 10.198569 9.071290 39 H 11.197300 12.257460 12.575786 11.909972 10.863941 40 H 9.948387 10.697045 10.542689 9.653508 8.859454 41 H 7.519409 8.345847 8.285235 7.413780 6.511084 42 H 4.050579 5.001359 5.090475 4.175071 2.935408 43 H 4.385764 5.612426 6.099345 5.456649 4.170751 21 22 23 24 25 21 C 0.000000 22 C 1.383903 0.000000 23 C 3.798706 2.429665 0.000000 24 C 3.529029 2.224164 1.400854 0.000000 25 C 4.803268 3.603012 2.549417 1.469464 0.000000 26 C 6.016435 4.726128 3.020659 2.506348 1.401883 27 C 7.215447 5.984317 4.404107 3.776002 2.422152 28 C 7.411322 6.328485 5.211803 4.262885 2.793641 29 C 6.471864 5.547735 4.962625 3.755928 2.422354 30 C 5.106408 4.163105 3.786200 2.476768 1.402569 31 C 8.791058 7.742709 6.616367 5.692911 4.223688 32 H 6.500973 7.734389 9.823263 9.945045 11.277503 33 H 4.638832 5.290709 6.672812 7.262771 8.712618 34 H 3.893364 4.637046 6.308323 6.643417 8.016040 35 H 6.067264 7.170998 9.302491 9.050066 10.104405 36 H 1.084625 2.091784 4.464940 3.869178 4.922155 37 H 4.847603 3.494050 1.082162 2.234674 2.933927 38 H 6.193672 4.837531 2.720074 2.743372 2.166763 39 H 8.150491 6.874822 5.063625 4.654729 3.407581 40 H 6.958219 6.193084 5.908323 4.626301 3.408166 41 H 4.479567 3.774167 4.056739 2.666002 2.149611 42 H 2.688953 3.863827 6.054120 5.865068 7.057376 43 H 2.822453 3.521201 5.224605 5.419569 6.740816 26 27 28 29 30 26 C 0.000000 27 C 1.386727 0.000000 28 C 2.410687 1.401780 0.000000 29 C 2.794001 2.431312 1.402338 0.000000 30 C 2.419828 2.793614 2.410366 1.386001 0.000000 31 C 3.717018 2.450234 1.430047 2.452285 3.717667 32 H 12.419581 13.663221 13.869636 12.863258 11.538762 33 H 9.562291 10.918929 11.480913 10.791802 9.418319 34 H 9.052404 10.332702 10.684652 9.830641 8.478283 35 H 11.393024 12.429099 12.314083 11.138174 9.976527 36 H 6.241015 7.313586 7.306714 6.222961 4.925814 37 H 2.888588 4.218006 5.256931 5.291301 4.301815 38 H 1.085233 2.132615 3.387962 3.879079 3.409992 39 H 2.150754 1.084996 2.158216 3.412791 3.878574 40 H 3.879093 3.412699 2.158622 1.085121 2.150558 41 H 3.398601 3.878262 3.398244 2.148746 1.084734 42 H 8.219785 9.376639 9.522562 8.544296 7.261549 43 H 7.700459 8.964392 9.368840 8.603934 7.280514 31 32 33 34 35 31 C 0.000000 32 H 15.224741 0.000000 33 H 12.902390 4.164770 0.000000 34 H 12.072739 4.929737 3.521025 0.000000 35 H 13.529597 5.478226 6.988100 4.271794 0.000000 36 H 8.623618 6.658628 5.417030 4.526105 5.884051 37 H 6.588431 10.686000 7.301797 7.062399 10.235586 38 H 4.580777 12.426130 9.281883 8.986845 11.689436 39 H 2.670426 14.553795 11.637168 11.165202 13.421774 40 H 2.673251 13.200878 11.426372 10.330677 11.235685 41 H 4.597974 10.784492 8.988417 7.894989 9.069653 42 H 10.846982 4.591307 3.833139 4.507761 6.124685 43 H 10.746930 5.158848 2.779521 4.414347 7.177727 36 37 38 39 40 36 H 0.000000 37 H 5.544679 0.000000 38 H 6.588205 2.233916 0.000000 39 H 8.312349 4.669008 2.458685 0.000000 40 H 6.554537 6.314734 4.964128 4.306106 0.000000 41 H 4.126250 4.781383 4.302929 4.963240 2.484802 42 H 2.689420 7.029559 8.355803 10.288835 8.915039 43 H 3.396108 6.051045 7.610753 9.760902 9.170408 41 42 43 41 H 0.000000 42 H 6.566290 0.000000 43 H 6.811693 1.784990 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): 0.3399382 0.0578703 0.0550381 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 2815.9990983814 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.9542577099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.005344 -0.003510 0.002792 Rot= 1.000000 0.000097 -0.000009 -0.000198 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 888 527. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3179 1048. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58403597 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000085715 -0.000167416 0.000046852 2 9 0.000017506 -0.000005208 0.000088491 3 9 -0.000072112 -0.000027987 -0.000203659 4 8 -0.000201184 -0.000384466 -0.000011295 5 1 0.000216085 -0.000008891 -0.000074036 6 7 -0.000089180 -0.000370473 -0.000040673 7 7 -0.000037666 0.000407574 0.000123205 8 7 0.000122542 0.000009950 -0.000364781 9 7 -0.000040949 0.000092251 -0.000189517 10 7 0.000020734 -0.000162622 0.000154801 11 6 0.000041902 -0.000225881 0.000611031 12 6 -0.000010720 0.000033889 -0.000305378 13 6 -0.000004534 0.000119407 -0.000036594 14 6 0.000093720 0.000342399 0.000043162 15 6 -0.000156155 -0.000123005 -0.000085853 16 6 0.000062681 0.000055488 -0.000013601 17 6 -0.000006184 -0.000247823 -0.000152809 18 6 -0.000006497 0.000352773 0.000006549 19 6 0.000063382 -0.000274692 0.000058231 20 6 -0.000025391 0.000447573 0.000193373 21 6 0.000071719 -0.000026784 -0.000041663 22 6 0.000061765 0.000085630 0.000134082 23 6 0.000065038 0.000055192 0.000087835 24 6 -0.000002833 -0.000175457 0.000024103 25 6 -0.000001245 -0.000010043 0.000024070 26 6 0.000006644 -0.000102130 0.000054106 27 6 0.000023952 -0.000097598 -0.000000392 28 6 0.000025915 -0.000202214 0.000143844 29 6 -0.000006781 0.000128581 -0.000046565 30 6 -0.000034026 0.000104636 0.000079657 31 6 -0.000037436 0.000345327 -0.000338066 32 1 -0.000027885 -0.000027032 0.000090914 33 1 0.000020643 0.000034541 -0.000032956 34 1 -0.000013703 0.000025423 -0.000005099 35 1 0.000001437 -0.000018900 0.000020873 36 1 -0.000011770 -0.000028858 0.000018219 37 1 0.000003683 0.000025395 -0.000034793 38 1 -0.000017784 0.000050703 0.000019938 39 1 0.000009344 -0.000004011 -0.000041787 40 1 0.000008661 -0.000018686 -0.000022053 41 1 -0.000015177 -0.000005191 0.000044562 42 1 0.000035555 -0.000050318 0.000021631 43 1 -0.000067987 0.000048953 -0.000047960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611031 RMS 0.000143008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482135 RMS 0.000102497 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.11D-05 DEPred=-1.69D-05 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 6.4972D-01 7.4292D-02 Trust test= 6.56D-01 RLast= 2.48D-02 DXMaxT set to 3.86D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00295 0.00894 0.01087 0.01161 0.01172 Eigenvalues --- 0.01296 0.01481 0.01573 0.01689 0.01700 Eigenvalues --- 0.01784 0.01798 0.01834 0.02018 0.02034 Eigenvalues --- 0.02064 0.02065 0.02109 0.02121 0.02125 Eigenvalues --- 0.02132 0.02166 0.02167 0.02173 0.02197 Eigenvalues --- 0.02199 0.02200 0.02241 0.02256 0.02282 Eigenvalues --- 0.02323 0.02450 0.02472 0.02513 0.02594 Eigenvalues --- 0.03259 0.04735 0.05496 0.06453 0.07054 Eigenvalues --- 0.07719 0.08217 0.09216 0.12564 0.13511 Eigenvalues --- 0.15613 0.15982 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16016 0.16127 Eigenvalues --- 0.16266 0.17189 0.19943 0.21967 0.22076 Eigenvalues --- 0.22801 0.23012 0.23322 0.23521 0.23604 Eigenvalues --- 0.23702 0.24010 0.24447 0.24926 0.24952 Eigenvalues --- 0.24992 0.24997 0.25326 0.25697 0.25871 Eigenvalues --- 0.26825 0.27717 0.28271 0.32764 0.33905 Eigenvalues --- 0.34378 0.34510 0.34898 0.35074 0.35149 Eigenvalues --- 0.35273 0.35306 0.35347 0.35402 0.35547 Eigenvalues --- 0.35735 0.35788 0.35933 0.36158 0.37169 Eigenvalues --- 0.40062 0.41015 0.41550 0.42294 0.42721 Eigenvalues --- 0.43522 0.43678 0.44248 0.45321 0.45427 Eigenvalues --- 0.46415 0.46527 0.46644 0.47034 0.48060 Eigenvalues --- 0.48700 0.49678 0.50952 0.51578 0.52223 Eigenvalues --- 0.53687 0.53901 0.54268 0.55692 0.56354 Eigenvalues --- 0.59927 0.65715 1.26177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.04836638D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.73932 0.17793 0.17341 -0.09065 Iteration 1 RMS(Cart)= 0.00569907 RMS(Int)= 0.00000815 Iteration 2 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36090 0.00016 -0.00018 0.00070 0.00052 3.36142 R2 3.19453 0.00002 -0.00026 0.00063 0.00037 3.19490 R3 2.54625 -0.00007 0.00025 -0.00057 -0.00032 2.54593 R4 2.58871 -0.00018 0.00014 -0.00068 -0.00054 2.58816 R5 1.82751 -0.00021 -0.00007 -0.00006 -0.00013 1.82738 R6 2.66662 0.00039 -0.00030 0.00105 0.00075 2.66737 R7 2.56889 0.00010 -0.00001 0.00012 0.00011 2.56901 R8 2.49410 -0.00040 0.00006 -0.00047 -0.00041 2.49369 R9 2.55410 -0.00027 -0.00014 -0.00000 -0.00015 2.55395 R10 2.49479 -0.00007 0.00004 -0.00014 -0.00010 2.49469 R11 2.54526 0.00014 -0.00007 0.00028 0.00021 2.54548 R12 2.71812 -0.00005 0.00009 -0.00023 -0.00014 2.71798 R13 2.53361 -0.00004 0.00018 -0.00042 -0.00024 2.53337 R14 2.53329 0.00014 0.00000 0.00025 0.00026 2.53355 R15 2.19729 0.00008 0.00001 0.00002 0.00003 2.19732 R16 2.04364 -0.00010 -0.00002 -0.00011 -0.00013 2.04351 R17 2.04035 -0.00005 -0.00001 -0.00004 -0.00005 2.04030 R18 2.92615 -0.00002 -0.00004 -0.00000 -0.00005 2.92610 R19 2.05570 -0.00003 0.00003 -0.00008 -0.00004 2.05566 R20 2.06515 -0.00009 -0.00000 -0.00014 -0.00014 2.06502 R21 2.95587 0.00023 -0.00023 0.00097 0.00073 2.95660 R22 2.78663 0.00006 -0.00003 0.00008 0.00004 2.78667 R23 2.64052 -0.00000 0.00004 -0.00008 -0.00004 2.64047 R24 2.63627 0.00027 -0.00034 0.00087 0.00053 2.63680 R25 2.62451 0.00000 -0.00003 0.00006 0.00003 2.62454 R26 2.04758 -0.00002 -0.00005 0.00004 -0.00001 2.04757 R27 2.64394 0.00020 -0.00015 0.00057 0.00042 2.64436 R28 2.60706 -0.00007 0.00034 -0.00082 -0.00047 2.60659 R29 2.05960 -0.00002 0.00001 -0.00007 -0.00006 2.05954 R30 2.58362 -0.00015 0.00025 -0.00064 -0.00039 2.58323 R31 2.61520 0.00015 0.00015 0.00004 0.00018 2.61538 R32 2.04964 -0.00003 0.00005 -0.00012 -0.00007 2.04957 R33 2.64723 -0.00007 0.00015 -0.00047 -0.00032 2.64691 R34 2.04499 -0.00004 0.00003 -0.00010 -0.00008 2.04491 R35 2.77688 0.00008 -0.00002 0.00016 0.00014 2.77702 R36 2.64917 0.00006 -0.00001 0.00009 0.00008 2.64925 R37 2.65047 0.00011 -0.00009 0.00026 0.00018 2.65065 R38 2.62053 -0.00005 0.00010 -0.00022 -0.00013 2.62041 R39 2.05079 -0.00006 -0.00003 -0.00003 -0.00006 2.05073 R40 2.64898 0.00009 -0.00006 0.00020 0.00014 2.64912 R41 2.05035 -0.00003 -0.00002 -0.00000 -0.00003 2.05032 R42 2.65003 0.00004 -0.00002 0.00008 0.00006 2.65010 R43 2.70240 -0.00010 0.00005 -0.00021 -0.00016 2.70224 R44 2.61916 -0.00009 0.00009 -0.00024 -0.00015 2.61901 R45 2.05058 -0.00002 -0.00003 0.00003 -0.00001 2.05058 R46 2.04985 -0.00004 0.00001 -0.00006 -0.00006 2.04979 A1 1.55125 0.00000 0.00023 -0.00040 -0.00017 1.55108 A2 1.89887 0.00009 0.00012 0.00001 0.00013 1.89899 A3 1.78779 -0.00034 -0.00028 -0.00033 -0.00061 1.78718 A4 1.78531 -0.00046 -0.00025 -0.00061 -0.00085 1.78446 A5 1.91607 0.00025 0.00015 0.00026 0.00040 1.91648 A6 2.10850 -0.00012 0.00013 -0.00048 -0.00035 2.10814 A7 2.25000 -0.00014 -0.00027 0.00012 -0.00015 2.24985 A8 1.95647 0.00002 0.00019 -0.00024 -0.00004 1.95643 A9 2.01048 0.00048 0.00030 0.00063 0.00094 2.01142 A10 2.15115 -0.00022 -0.00016 -0.00025 -0.00040 2.15075 A11 2.12151 -0.00026 -0.00014 -0.00039 -0.00053 2.12098 A12 1.92500 0.00007 0.00008 0.00004 0.00013 1.92512 A13 2.21909 -0.00005 -0.00003 -0.00009 -0.00011 2.21898 A14 2.13910 -0.00002 -0.00005 0.00004 -0.00001 2.13909 A15 1.93175 -0.00004 0.00006 -0.00012 -0.00005 1.93170 A16 1.87971 0.00005 -0.00009 0.00085 0.00076 1.88047 A17 1.91792 -0.00002 0.00001 -0.00060 -0.00059 1.91733 A18 1.92742 0.00008 0.00005 0.00060 0.00065 1.92807 A19 1.88948 -0.00005 -0.00004 -0.00060 -0.00064 1.88884 A20 1.91778 -0.00002 0.00001 -0.00014 -0.00013 1.91765 A21 1.82946 -0.00014 0.00025 -0.00108 -0.00083 1.82863 A22 1.95152 0.00002 0.00018 -0.00035 -0.00017 1.95135 A23 1.96083 0.00008 0.00094 -0.00117 -0.00023 1.96060 A24 1.90476 0.00012 -0.00051 0.00110 0.00058 1.90534 A25 1.95136 -0.00001 -0.00055 0.00098 0.00043 1.95179 A26 1.86676 -0.00006 -0.00034 0.00058 0.00024 1.86700 A27 2.08515 -0.00005 0.00028 -0.00065 -0.00036 2.08479 A28 2.12145 0.00011 -0.00032 0.00065 0.00032 2.12177 A29 2.07156 -0.00005 0.00004 -0.00001 0.00003 2.07159 A30 2.07685 0.00008 -0.00015 0.00053 0.00038 2.07723 A31 2.13212 -0.00003 0.00006 -0.00023 -0.00017 2.13195 A32 2.07205 -0.00005 0.00014 -0.00036 -0.00022 2.07184 A33 2.06833 -0.00003 -0.00004 0.00002 -0.00001 2.06832 A34 2.09088 0.00009 0.00000 0.00019 0.00020 2.09108 A35 2.12279 -0.00005 0.00001 -0.00022 -0.00021 2.12258 A36 2.06354 -0.00007 0.00038 -0.00104 -0.00066 2.06288 A37 2.06995 0.00003 -0.00025 0.00059 0.00034 2.07030 A38 2.14829 0.00004 -0.00013 0.00044 0.00031 2.14860 A39 2.10665 0.00018 -0.00074 0.00212 0.00139 2.10803 A40 2.05917 0.00014 -0.00051 0.00130 0.00078 2.05996 A41 2.10230 -0.00006 0.00008 -0.00002 0.00006 2.10235 A42 2.12044 -0.00008 0.00044 -0.00138 -0.00094 2.11950 A43 2.22265 0.00028 0.00070 -0.00027 0.00042 2.22307 A44 2.04779 -0.00012 -0.00052 0.00055 0.00003 2.04782 A45 2.01274 -0.00016 -0.00017 -0.00028 -0.00045 2.01229 A46 1.96707 -0.00004 -0.00025 0.00030 0.00005 1.96712 A47 2.19466 0.00020 0.00043 -0.00020 0.00023 2.19489 A48 2.12005 -0.00016 -0.00015 -0.00012 -0.00027 2.11979 A49 1.94871 0.00002 -0.00002 0.00006 0.00004 1.94874 A50 2.10296 -0.00002 -0.00003 -0.00003 -0.00007 2.10289 A51 2.23138 0.00000 0.00003 -0.00001 0.00002 2.23140 A52 2.00120 -0.00000 -0.00015 0.00028 0.00013 2.00133 A53 2.09533 0.00002 0.00014 -0.00025 -0.00011 2.09523 A54 2.18653 -0.00002 0.00002 -0.00004 -0.00002 2.18651 A55 2.12185 -0.00004 -0.00000 -0.00007 -0.00007 2.12178 A56 2.07956 0.00003 -0.00002 0.00011 0.00009 2.07965 A57 2.08177 0.00001 0.00002 -0.00004 -0.00002 2.08175 A58 2.10467 -0.00002 -0.00002 0.00002 0.00000 2.10468 A59 2.10600 0.00003 0.00002 0.00001 0.00003 2.10603 A60 2.07243 -0.00001 -0.00000 -0.00003 -0.00003 2.07239 A61 2.08832 -0.00002 -0.00002 -0.00001 -0.00003 2.08829 A62 2.10244 -0.00002 0.00001 -0.00007 -0.00006 2.10238 A63 2.09241 0.00004 0.00002 0.00007 0.00009 2.09250 A64 2.09850 0.00006 0.00005 0.00002 0.00006 2.09857 A65 2.09123 0.00007 0.00002 0.00002 0.00004 2.09127 A66 2.09345 -0.00012 -0.00007 -0.00003 -0.00010 2.09335 A67 2.08807 -0.00005 -0.00004 -0.00002 -0.00006 2.08802 A68 2.09208 0.00004 0.00003 0.00005 0.00008 2.09217 A69 2.10303 0.00000 0.00001 -0.00003 -0.00003 2.10300 A70 2.10501 0.00002 0.00001 0.00003 0.00004 2.10505 A71 2.07761 0.00002 0.00004 -0.00002 0.00001 2.07763 A72 2.10056 -0.00004 -0.00005 -0.00000 -0.00005 2.10051 A73 3.14634 -0.00046 -0.00202 -0.00417 -0.00620 3.14014 A74 3.14074 0.00004 0.00034 0.00093 0.00127 3.14201 D1 -0.00557 -0.00005 -0.00225 0.00155 -0.00070 -0.00628 D2 3.07954 -0.00004 -0.00162 0.00100 -0.00062 3.07892 D3 -0.00144 0.00004 0.00232 -0.00178 0.00054 -0.00090 D4 3.12332 0.00001 0.00085 -0.00095 -0.00010 3.12321 D5 -2.88481 0.00001 0.00004 0.00136 0.00140 -2.88341 D6 -0.82345 0.00007 -0.00034 0.00185 0.00151 -0.82194 D7 1.27581 0.00006 0.00001 0.00153 0.00154 1.27735 D8 0.00449 -0.00005 -0.00063 -0.00013 -0.00076 0.00373 D9 3.13647 0.00001 0.00016 0.00005 0.00021 3.13668 D10 -0.01190 0.00003 0.00040 0.00001 0.00041 -0.01149 D11 3.12870 0.00002 0.00015 0.00021 0.00036 3.12906 D12 -0.01184 -0.00003 -0.00030 -0.00016 -0.00046 -0.01230 D13 -3.02474 -0.00000 -0.00029 0.00055 0.00026 -3.02448 D14 0.00453 0.00005 0.00059 0.00018 0.00077 0.00530 D15 -3.12763 -0.00001 -0.00019 0.00001 -0.00018 -3.12781 D16 0.01575 0.00000 -0.00007 0.00010 0.00003 0.01578 D17 -3.12491 0.00001 0.00016 -0.00008 0.00008 -3.12482 D18 3.01520 -0.00002 -0.00004 -0.00074 -0.00078 3.01443 D19 -0.12545 -0.00001 0.00020 -0.00092 -0.00073 -0.12618 D20 1.74527 0.00009 0.00011 0.00111 0.00121 1.74648 D21 -0.36323 -0.00001 0.00007 -0.00009 -0.00003 -0.36326 D22 -2.45192 -0.00001 0.00010 -0.00009 0.00001 -2.45191 D23 -1.24049 0.00009 0.00008 0.00197 0.00205 -1.23845 D24 2.93419 -0.00001 0.00003 0.00077 0.00081 2.93500 D25 0.84550 -0.00001 0.00007 0.00078 0.00084 0.84634 D26 0.01130 0.00004 0.00152 -0.00085 0.00067 0.01197 D27 -3.07655 0.00002 0.00090 -0.00033 0.00057 -3.07598 D28 -0.01268 -0.00001 0.00028 -0.00054 -0.00026 -0.01294 D29 -3.13877 -0.00001 -0.00035 0.00017 -0.00018 -3.13895 D30 1.21089 -0.00009 -0.00444 -0.00208 -0.00652 1.20438 D31 -0.88195 -0.00009 -0.00453 -0.00163 -0.00615 -0.88811 D32 -2.94352 -0.00008 -0.00345 -0.00364 -0.00709 -2.95061 D33 -2.99236 0.00000 -0.00448 -0.00071 -0.00519 -2.99756 D34 1.19798 -0.00000 -0.00456 -0.00026 -0.00483 1.19315 D35 -0.86359 0.00001 -0.00349 -0.00227 -0.00576 -0.86936 D36 -0.89213 -0.00001 -0.00446 -0.00090 -0.00536 -0.89749 D37 -2.98497 -0.00001 -0.00455 -0.00045 -0.00500 -2.98997 D38 1.23664 0.00000 -0.00347 -0.00246 -0.00593 1.23071 D39 -0.08327 0.00004 0.00169 -0.00373 -0.00204 -0.08531 D40 -3.11591 0.00004 0.00168 -0.00361 -0.00194 -3.11785 D41 1.93257 -0.00005 0.00178 -0.00458 -0.00280 1.92977 D42 -1.10007 -0.00005 0.00177 -0.00446 -0.00269 -1.10277 D43 -2.23668 -0.00003 0.00064 -0.00245 -0.00181 -2.23849 D44 1.01387 -0.00003 0.00062 -0.00232 -0.00170 1.01216 D45 0.13081 -0.00003 0.00064 -0.00018 0.00046 0.13127 D46 -3.00940 -0.00004 0.00052 -0.00009 0.00043 -3.00897 D47 -1.92061 0.00009 0.00007 0.00130 0.00138 -1.91924 D48 1.22236 0.00009 -0.00005 0.00140 0.00135 1.22371 D49 2.27845 -0.00000 0.00123 -0.00096 0.00027 2.27871 D50 -0.86176 -0.00001 0.00111 -0.00087 0.00024 -0.86152 D51 -3.06181 -0.00001 -0.00019 0.00021 0.00002 -3.06179 D52 0.00821 0.00000 0.00055 -0.00072 -0.00017 0.00804 D53 -0.02605 -0.00000 -0.00020 0.00013 -0.00007 -0.02611 D54 3.04397 0.00001 0.00055 -0.00080 -0.00025 3.04372 D55 0.02257 0.00007 0.00033 0.00150 0.00183 0.02440 D56 3.11016 -0.00001 0.00037 -0.00063 -0.00026 3.10990 D57 -3.01089 0.00007 0.00030 0.00165 0.00196 -3.00893 D58 0.07670 -0.00001 0.00034 -0.00047 -0.00013 0.07657 D59 3.13736 0.00003 0.00045 0.00003 0.00048 3.13785 D60 -0.05649 -0.00000 -0.00004 -0.00011 -0.00014 -0.05664 D61 0.06486 0.00002 -0.00026 0.00092 0.00066 0.06553 D62 -3.12900 -0.00002 -0.00075 0.00079 0.00004 -3.12896 D63 -3.10548 -0.00002 -0.00032 0.00013 -0.00018 -3.10567 D64 0.09115 -0.00002 -0.00037 0.00032 -0.00005 0.09110 D65 0.08904 0.00001 0.00018 0.00028 0.00046 0.08949 D66 -2.99752 0.00002 0.00013 0.00047 0.00059 -2.99693 D67 -0.03826 -0.00002 -0.00006 -0.00057 -0.00063 -0.03889 D68 3.04565 -0.00003 -0.00000 -0.00077 -0.00077 3.04488 D69 3.04214 -0.00006 -0.00019 -0.00145 -0.00164 3.04050 D70 -0.04414 0.00002 -0.00020 0.00069 0.00048 -0.04365 D71 0.07236 0.00001 -0.00006 0.00031 0.00025 0.07261 D72 -3.13033 0.00003 0.00062 -0.00027 0.00036 -3.12998 D73 -3.07060 0.00001 0.00006 0.00022 0.00028 -3.07032 D74 0.00990 0.00003 0.00074 -0.00036 0.00038 0.01028 D75 0.00834 -0.00003 -0.00203 0.00175 -0.00029 0.00806 D76 3.13350 -0.00003 -0.00136 0.00099 -0.00037 3.13313 D77 -3.11488 0.00001 -0.00043 0.00085 0.00041 -3.11446 D78 0.01028 0.00001 0.00024 0.00009 0.00033 0.01061 D79 -2.97429 -0.00000 0.00051 -0.00082 -0.00030 -2.97460 D80 0.16501 -0.00000 0.00036 -0.00051 -0.00015 0.16486 D81 0.18456 -0.00001 -0.00019 -0.00003 -0.00022 0.18434 D82 -2.95932 -0.00000 -0.00034 0.00027 -0.00006 -2.95938 D83 -3.13807 0.00000 -0.00013 0.00026 0.00014 -3.13793 D84 0.01743 -0.00000 -0.00015 0.00025 0.00010 0.01753 D85 0.00581 -0.00000 0.00002 -0.00004 -0.00002 0.00580 D86 -3.12187 -0.00000 0.00000 -0.00005 -0.00005 -3.12192 D87 3.13830 -0.00000 0.00014 -0.00024 -0.00011 3.13820 D88 -0.00127 0.00000 0.00016 -0.00024 -0.00008 -0.00135 D89 -0.00553 0.00000 -0.00001 0.00006 0.00005 -0.00548 D90 3.13809 0.00000 0.00001 0.00006 0.00007 3.13816 D91 -0.00207 0.00000 -0.00003 0.00005 0.00002 -0.00205 D92 -3.13886 -0.00000 0.00001 -0.00007 -0.00006 -3.13892 D93 3.12589 0.00000 -0.00001 0.00006 0.00005 3.12594 D94 -0.01091 0.00000 0.00003 -0.00006 -0.00003 -0.01094 D95 -0.00204 -0.00000 0.00003 -0.00008 -0.00005 -0.00209 D96 -3.14144 -0.00000 0.00007 -0.00022 -0.00015 -3.14158 D97 3.13478 0.00000 -0.00002 0.00005 0.00003 3.13481 D98 -0.00461 -0.00000 0.00003 -0.00010 -0.00007 -0.00468 D99 0.00232 0.00000 -0.00001 0.00009 0.00008 0.00240 D100 -3.14098 -0.00000 0.00000 -0.00003 -0.00002 -3.14100 D101 -3.14147 0.00000 -0.00006 0.00023 0.00017 -3.14129 D102 -0.00158 0.00000 -0.00004 0.00012 0.00007 -0.00151 D103 0.00149 -0.00000 0.00000 -0.00008 -0.00007 0.00142 D104 3.14104 -0.00000 -0.00002 -0.00008 -0.00010 3.14094 D105 -3.13838 0.00000 -0.00001 0.00004 0.00003 -3.13835 D106 0.00116 -0.00000 -0.00004 0.00004 -0.00000 0.00116 Item Value Threshold Converged? Maximum Force 0.000482 0.000002 NO RMS Force 0.000102 0.000001 NO Maximum Displacement 0.036530 0.000006 NO RMS Displacement 0.005699 0.000004 NO Predicted change in Energy=-5.243122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185011 5.328891 7.762918 2 9 0 -0.091210 7.412470 1.286230 3 9 0 2.996857 10.139659 4.856236 4 8 0 2.691812 5.906063 5.076245 5 1 0 1.740667 5.738346 5.028301 6 7 0 4.826505 6.192804 1.544587 7 7 0 4.812455 8.205515 2.579259 8 7 0 4.680639 7.205708 3.479006 9 7 0 1.877669 7.710212 8.781355 10 7 0 -0.083959 9.162435 15.978444 11 6 0 4.899727 7.546170 1.438908 12 6 0 4.679533 6.017646 2.844231 13 6 0 4.408270 7.491153 4.862126 14 6 0 2.903984 7.298087 5.174325 15 6 0 2.055786 8.090551 4.125312 16 6 0 1.301922 7.389421 3.180593 17 6 0 0.629012 8.099103 2.194467 18 6 0 0.633760 9.498119 2.164941 19 6 0 1.416583 10.166683 3.082986 20 6 0 2.131124 9.480215 4.024709 21 6 0 2.547631 7.826939 6.503949 22 6 0 2.193688 7.102601 7.628901 23 6 0 1.760037 5.487457 9.391605 24 6 0 1.644059 6.831908 9.766990 25 6 0 1.278952 7.310303 11.107652 26 6 0 1.220764 6.441449 12.206333 27 6 0 0.869628 6.913976 13.461820 28 6 0 0.572785 8.273284 13.633159 29 6 0 0.632652 9.152241 12.542063 30 6 0 0.984361 8.669299 11.291527 31 6 0 0.210271 8.764490 14.926254 32 1 0 5.028503 8.060873 0.496634 33 1 0 4.569825 5.079489 3.367241 34 1 0 1.276748 6.306578 3.151493 35 1 0 -0.018296 10.007511 1.455614 36 1 0 2.558258 8.904043 6.630671 37 1 0 1.596280 4.610551 10.004145 38 1 0 1.461901 5.389420 12.093415 39 1 0 0.827670 6.240123 14.311142 40 1 0 0.402217 10.203395 12.681549 41 1 0 1.033698 9.338724 10.439460 42 1 0 4.707649 8.519268 5.053630 43 1 0 4.979572 6.812830 5.500573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.174257 0.000000 3 F 5.679030 5.451482 0.000000 4 O 2.794314 4.937477 4.250270 0.000000 5 H 2.800576 4.490162 4.580303 0.967008 0.000000 6 N 6.811129 5.073288 5.467385 4.136633 4.676022 7 N 6.484501 5.132911 3.495989 4.002442 4.639031 8 N 5.301179 5.255621 3.652391 2.862809 3.632753 9 N 2.608134 7.755129 4.749879 4.200670 4.241750 10 N 9.345541 14.796066 11.582309 11.711823 11.617197 11 C 7.230430 4.995061 4.693105 4.560159 5.111910 12 C 5.557923 5.208924 4.885750 2.990881 3.672206 13 C 4.246510 5.747916 3.001118 2.346184 3.196255 14 C 3.330986 4.909333 2.860829 1.411512 1.951261 15 C 4.568987 3.623502 2.370382 2.465926 2.539204 16 C 5.101307 2.351586 3.639285 2.779504 2.516460 17 C 6.411151 1.347248 4.105555 4.167639 3.852215 18 C 7.150258 2.376477 3.638526 5.061041 4.853860 19 C 6.774694 3.617659 2.375376 4.873620 4.847622 20 C 5.586645 4.088227 1.369598 3.767580 3.893743 21 C 2.820769 5.861728 2.874968 2.397685 2.681594 22 C 1.778787 6.748796 4.190044 2.862845 2.971454 23 C 1.690670 8.534043 6.613795 4.434611 4.370554 24 C 2.562810 8.675914 6.073449 4.894698 4.864194 25 C 3.991764 9.917061 7.073659 6.351845 6.296248 26 C 4.680971 11.041413 8.417553 7.299917 7.231100 27 C 6.059720 12.223612 9.433250 8.640261 8.559501 28 C 6.762282 12.394698 9.294830 9.127694 9.046185 29 C 6.314115 11.412473 8.101629 8.397395 8.327004 30 C 5.005094 10.141125 6.901091 7.012888 6.956327 31 C 8.186349 13.710182 10.538568 10.552314 10.462750 32 H 8.267289 5.220665 5.239759 5.574600 6.061353 33 H 5.007147 5.612366 5.504240 2.670365 3.346244 34 H 4.800631 2.563886 4.534031 2.422290 2.015072 35 H 8.156355 2.601584 4.546739 6.105368 5.838133 36 H 3.768688 6.148782 2.206295 3.379640 3.641110 37 H 2.426048 9.311305 7.683333 5.211788 5.104096 38 H 4.390872 11.104059 8.791907 7.142849 7.079217 39 H 6.749219 13.109808 10.454999 9.427086 9.341118 40 H 7.150669 11.742487 8.244497 9.030501 8.961044 41 H 4.956627 9.421119 5.972259 6.580013 6.537826 42 H 4.886967 6.200593 2.364624 3.300447 4.066589 43 H 3.889711 6.620655 3.926083 2.497223 3.445005 6 7 8 9 10 6 N 0.000000 7 N 2.263128 0.000000 8 N 2.188431 1.351494 0.000000 9 N 7.960463 6.879266 6.018810 0.000000 10 N 15.532790 14.297857 13.519102 7.599672 0.000000 11 C 1.359459 1.320133 2.079883 7.941743 15.454693 12 C 1.319604 2.207861 1.347008 6.779724 14.320897 13 C 3.587018 2.425936 1.438292 4.670362 12.105611 14 C 4.253556 3.346649 2.457467 3.772775 11.363651 15 C 4.235383 3.162708 2.844382 4.674946 12.092319 16 C 4.065844 3.653964 3.396840 5.639409 12.994200 17 C 4.655670 4.202450 4.343256 6.715466 13.843302 18 C 5.374854 4.393630 4.833130 6.965691 13.836208 19 C 5.457651 3.953716 4.424733 6.222399 13.021250 20 C 4.921702 3.302079 3.459942 5.081617 12.161388 21 C 5.697275 4.547081 3.753123 2.376773 9.923450 22 C 6.691661 5.794242 4.839130 1.340601 8.896374 23 C 8.454373 7.944379 6.814772 2.308004 7.764807 24 C 8.839928 7.974272 6.992802 1.340696 6.855623 25 C 10.260904 9.274726 8.353361 2.435168 5.386328 26 C 11.257709 10.425581 9.419186 3.711032 4.830620 27 C 12.577654 11.646634 10.689503 4.853544 3.506893 28 C 12.982916 11.839262 11.005499 5.055668 2.592732 29 C 12.136356 10.845483 10.115047 4.215736 3.510320 30 C 10.765590 9.527487 8.765845 2.831750 4.832358 31 C 14.387223 13.188663 12.387634 6.453797 1.162770 32 H 2.151440 2.098791 3.121997 8.870588 16.341271 33 H 2.151144 3.232928 2.132036 6.594016 14.048864 34 H 3.898187 4.053966 3.535841 5.833236 13.211287 35 H 6.167009 5.276924 5.833027 7.908144 14.547544 36 H 6.193869 4.688634 4.161951 2.552229 9.717454 37 H 9.192496 8.854178 7.669780 3.343993 7.696434 38 H 11.101521 10.472621 9.373752 4.065549 5.631942 39 H 13.378260 12.545054 11.537456 5.817406 3.485810 40 H 12.636893 11.202588 10.581957 4.858439 3.491344 41 H 10.168626 8.794653 8.142349 2.472579 5.653369 42 H 4.211882 2.496385 2.050759 4.749662 11.946745 43 H 4.007204 3.240614 2.080973 4.603328 11.872058 11 12 13 14 15 11 C 0.000000 12 C 2.088014 0.000000 13 C 3.458754 2.513306 0.000000 14 C 4.242391 3.197099 1.548425 0.000000 15 C 3.949825 3.580803 2.536997 1.564567 0.000000 16 C 4.000279 3.661032 3.533737 2.559280 1.397278 17 C 4.372140 4.600149 4.665704 3.833625 2.400816 18 C 4.747179 5.379908 5.054666 4.364682 2.801153 19 C 4.658580 5.283781 4.390215 3.849013 2.409428 20 C 4.253476 4.458396 3.137360 2.584688 1.395336 21 C 5.591586 4.605658 2.504059 1.474643 2.443219 22 C 6.770185 5.499965 3.565162 2.562747 3.642828 23 C 8.794392 7.188370 5.616414 4.729951 5.881956 24 C 8.970311 7.602744 5.668611 4.785112 5.795018 25 C 10.327161 9.028789 6.987984 6.151848 7.068616 26 C 11.432087 9.989576 8.074617 7.281222 8.289735 27 C 12.696132 11.316005 9.317180 8.542172 9.484813 28 C 12.959587 11.762409 9.604879 8.828214 9.624544 29 C 12.002809 10.965895 8.717564 7.929715 8.601988 30 C 10.661407 9.593871 7.378914 6.556320 7.268943 31 C 14.331217 13.171739 10.978672 10.222844 10.978182 32 H 1.081381 3.131736 4.445987 5.193864 4.690973 33 H 3.148304 1.079682 2.841989 3.311006 3.995192 34 H 4.194700 3.428824 3.759775 2.778999 2.176645 35 H 5.499585 6.317980 6.126244 5.450643 3.886365 36 H 5.854973 5.212315 2.923449 2.195351 2.681618 37 H 9.638148 7.921535 6.530352 5.679796 6.847059 38 H 11.401261 9.813013 8.086403 7.320958 8.434423 39 H 13.563990 12.098611 10.181830 9.429305 10.425138 40 H 12.396992 11.514718 9.195003 8.429594 8.967028 41 H 9.958381 9.055891 6.775537 5.948429 6.516983 42 H 3.748337 3.337716 1.087806 2.181527 2.842174 43 H 4.128109 2.788995 1.092759 2.156381 3.474542 16 17 18 19 20 16 C 0.000000 17 C 1.388849 0.000000 18 C 2.434049 1.399336 0.000000 19 C 2.781341 2.384245 1.379347 0.000000 20 C 2.402400 2.741094 2.387710 1.366985 0.000000 21 C 3.576019 4.725126 5.028194 4.296121 3.008892 22 C 4.545873 5.742325 6.166582 5.536951 4.318236 23 C 6.511836 7.739426 8.341378 7.862047 6.699507 24 C 6.618799 7.744624 8.119146 7.473177 6.342283 25 C 7.927487 8.971594 9.229024 8.518985 7.456728 26 C 9.075750 10.165405 10.512724 9.856529 8.775069 27 C 10.301289 11.332064 11.591070 10.890337 9.860832 28 C 10.515180 11.440157 11.533602 10.751889 9.808538 29 C 9.549481 10.401051 10.382884 9.545563 8.654380 30 C 8.217432 9.121836 9.170847 8.355185 7.401303 31 C 11.876156 12.756037 12.789396 11.986839 11.092593 32 H 4.641323 4.715890 4.915556 4.916260 4.780863 33 H 4.006222 5.101321 6.038413 5.991934 5.074043 34 H 1.083526 2.132746 3.401860 3.863244 3.400652 35 H 3.401900 2.146377 1.089863 2.175444 3.390914 36 H 3.971839 4.904063 4.898915 3.934939 2.702861 37 H 7.373576 8.607942 9.288050 8.877236 7.730028 38 H 9.135864 10.296857 10.776912 10.198634 9.071190 39 H 11.199774 12.260061 12.577056 11.909500 10.863144 40 H 9.949678 10.698522 10.542773 9.652082 8.857369 41 H 7.520830 8.347475 8.285712 7.412814 6.509485 42 H 4.047691 4.998663 5.089131 4.174749 2.936082 43 H 4.386328 5.613573 6.101090 5.457833 4.172142 21 22 23 24 25 21 C 0.000000 22 C 1.384000 0.000000 23 C 3.798952 2.429788 0.000000 24 C 3.529017 2.224139 1.400683 0.000000 25 C 4.803180 3.602998 2.549319 1.469537 0.000000 26 C 6.016422 4.726160 3.020531 2.506398 1.401925 27 C 7.215341 5.984284 4.403911 3.776009 2.422133 28 C 7.411132 6.328424 5.211640 4.262917 2.793599 29 C 6.471660 5.547704 4.962562 3.756051 2.422390 30 C 5.106298 4.163153 3.786225 2.476978 1.402663 31 C 8.790760 7.742557 6.616121 5.692857 4.223560 32 H 6.503637 7.734578 9.819667 9.945065 11.279016 33 H 4.634295 5.282116 6.659903 7.251749 8.701743 34 H 3.894304 4.639139 6.312173 6.646480 8.019223 35 H 6.068324 7.172227 9.304478 9.051344 10.105425 36 H 1.084585 2.091547 4.464636 3.868591 4.921380 37 H 4.847843 3.494137 1.082120 2.234491 2.933784 38 H 6.193742 4.837602 2.719977 2.743394 2.166794 39 H 8.150369 6.874753 5.063365 4.654678 3.407535 40 H 6.957950 6.193024 5.908255 4.626418 3.408195 41 H 4.479478 3.774263 4.056824 2.666248 2.149679 42 H 2.692290 3.867681 6.057913 5.869286 7.061780 43 H 2.819489 3.517796 5.221316 5.415563 6.736572 26 27 28 29 30 26 C 0.000000 27 C 1.386660 0.000000 28 C 2.410671 1.401853 0.000000 29 C 2.794098 2.431448 1.402370 0.000000 30 C 2.419933 2.793653 2.410284 1.385919 0.000000 31 C 3.716932 2.450249 1.429962 2.452167 3.717461 32 H 12.419278 13.664101 13.873242 12.868836 11.543612 33 H 9.549905 10.906756 11.470211 10.782671 9.409389 34 H 9.056018 10.336224 10.687789 9.833385 8.481043 35 H 11.394298 12.430098 12.314606 11.138427 9.977039 36 H 6.240294 7.312758 7.305806 6.222066 4.925021 37 H 2.888396 4.217737 5.256701 5.291177 4.301771 38 H 1.085202 2.132508 3.387922 3.879145 3.410085 39 H 2.150646 1.084983 2.158326 3.412932 3.878599 40 H 3.879186 3.412854 2.158699 1.085118 2.150465 41 H 3.398682 3.878270 3.398135 2.148616 1.084703 42 H 8.224163 9.381099 9.527116 8.548852 7.266136 43 H 7.696348 8.960096 9.364382 8.599484 7.276217 31 32 33 34 35 31 C 0.000000 32 H 15.229063 0.000000 33 H 12.891692 4.164064 0.000000 34 H 12.075749 4.919501 3.520888 0.000000 35 H 13.529799 5.493562 6.999327 4.272007 0.000000 36 H 8.622598 6.666293 5.415127 4.527006 5.885362 37 H 6.588125 10.680713 7.287685 7.066643 10.237744 38 H 4.580682 12.423472 9.268299 8.990742 11.691046 39 H 2.670576 14.553446 11.624103 11.168879 13.422871 40 H 2.673199 13.208523 11.418393 10.333051 11.235515 41 H 4.597728 10.791254 8.981178 7.897306 9.069920 42 H 10.851509 4.591219 3.833403 4.503910 6.123328 43 H 10.742377 5.157462 2.779113 4.414224 7.179579 36 37 38 39 40 36 H 0.000000 37 H 5.544348 0.000000 38 H 6.587576 2.233774 0.000000 39 H 8.311501 4.668672 2.458507 0.000000 40 H 6.553620 6.314600 4.964190 4.306287 0.000000 41 H 4.125542 4.781382 4.303014 4.963235 2.484630 42 H 2.693510 7.033226 8.359988 10.293215 8.919538 43 H 3.393090 6.048045 7.606949 9.756660 9.165943 41 42 43 41 H 0.000000 42 H 6.570889 0.000000 43 H 6.807544 1.784833 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): 0.3395840 0.0578826 0.0550202 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 2815.6157036617 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.5708863303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.002315 0.002386 -0.001966 Rot= 1.000000 -0.000064 0.000004 0.000082 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2047 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2828 1363. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404039 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000063570 -0.000045867 0.000057268 2 9 -0.000008922 -0.000034609 0.000002185 3 9 -0.000001411 -0.000062173 -0.000032130 4 8 -0.000179832 -0.000176866 0.000090008 5 1 0.000154633 -0.000000417 -0.000030083 6 7 0.000026276 -0.000097861 -0.000058725 7 7 -0.000009458 0.000095734 0.000024397 8 7 -0.000027037 0.000044724 -0.000098997 9 7 -0.000016493 0.000052350 -0.000051690 10 7 -0.000042673 0.000044053 0.000029786 11 6 -0.000022589 -0.000008491 0.000116108 12 6 -0.000026045 -0.000004449 -0.000034760 13 6 -0.000034797 -0.000028614 0.000060082 14 6 -0.000038242 0.000164998 -0.000009672 15 6 0.000043561 -0.000028449 0.000011839 16 6 0.000045117 0.000036328 -0.000027528 17 6 -0.000017053 -0.000062573 -0.000057201 18 6 -0.000043479 0.000081720 -0.000006134 19 6 0.000039204 -0.000018247 0.000051567 20 6 0.000048361 0.000069510 0.000007152 21 6 0.000074045 -0.000033101 -0.000079020 22 6 0.000053496 0.000001987 -0.000003902 23 6 0.000053619 -0.000000508 -0.000036494 24 6 -0.000022398 -0.000027072 0.000058740 25 6 -0.000015455 0.000016805 0.000012099 26 6 0.000018431 -0.000052830 -0.000008971 27 6 -0.000010958 -0.000030811 0.000072653 28 6 -0.000027947 0.000026872 -0.000016931 29 6 -0.000012477 0.000060195 -0.000006726 30 6 0.000009425 0.000010432 -0.000001982 31 6 0.000084857 -0.000092917 -0.000044891 32 1 -0.000006742 -0.000008906 0.000021967 33 1 0.000018569 0.000044375 -0.000010408 34 1 -0.000016898 0.000020893 0.000006007 35 1 0.000001024 -0.000017564 0.000004535 36 1 -0.000010436 0.000011702 0.000001114 37 1 0.000007734 0.000003119 -0.000016720 38 1 -0.000011184 0.000030694 0.000014771 39 1 0.000004255 0.000003906 -0.000023888 40 1 0.000006291 -0.000017841 -0.000014093 41 1 -0.000007719 -0.000002126 0.000018357 42 1 -0.000002103 -0.000006849 -0.000002422 43 1 -0.000012980 0.000038745 0.000012733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179832 RMS 0.000049156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174676 RMS 0.000036413 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -4.42D-06 DEPred=-5.24D-06 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 6.4972D-01 6.1733D-02 Trust test= 8.43D-01 RLast= 2.06D-02 DXMaxT set to 3.86D-01 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00377 0.00891 0.01096 0.01158 0.01180 Eigenvalues --- 0.01285 0.01487 0.01573 0.01690 0.01731 Eigenvalues --- 0.01788 0.01795 0.01833 0.02022 0.02034 Eigenvalues --- 0.02064 0.02066 0.02102 0.02125 0.02132 Eigenvalues --- 0.02140 0.02166 0.02167 0.02181 0.02197 Eigenvalues --- 0.02200 0.02218 0.02255 0.02258 0.02287 Eigenvalues --- 0.02322 0.02446 0.02481 0.02516 0.02613 Eigenvalues --- 0.03278 0.05243 0.05505 0.06843 0.07245 Eigenvalues --- 0.07826 0.08317 0.09204 0.12153 0.12774 Eigenvalues --- 0.15664 0.15985 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16014 0.16115 Eigenvalues --- 0.16185 0.17260 0.21412 0.21741 0.22047 Eigenvalues --- 0.22783 0.22991 0.23253 0.23543 0.23614 Eigenvalues --- 0.23705 0.24021 0.24295 0.24929 0.24984 Eigenvalues --- 0.24995 0.25021 0.25379 0.25709 0.25893 Eigenvalues --- 0.26843 0.27776 0.28414 0.31575 0.33940 Eigenvalues --- 0.34372 0.34524 0.34895 0.35087 0.35257 Eigenvalues --- 0.35289 0.35308 0.35337 0.35385 0.35541 Eigenvalues --- 0.35732 0.35773 0.35915 0.35989 0.37271 Eigenvalues --- 0.39861 0.40958 0.41241 0.41550 0.42307 Eigenvalues --- 0.43572 0.43733 0.44256 0.45351 0.45381 Eigenvalues --- 0.46303 0.46516 0.46716 0.46825 0.47986 Eigenvalues --- 0.48637 0.49730 0.51450 0.51807 0.52143 Eigenvalues --- 0.53627 0.53893 0.54145 0.55786 0.56340 Eigenvalues --- 0.59851 0.64408 1.26194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.53984997D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70455 0.31808 0.03486 -0.10667 0.04918 Iteration 1 RMS(Cart)= 0.00442643 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36142 0.00004 -0.00011 0.00042 0.00032 3.36174 R2 3.19490 -0.00004 -0.00002 0.00010 0.00008 3.19498 R3 2.54593 0.00002 0.00001 -0.00015 -0.00013 2.54580 R4 2.58816 -0.00005 0.00005 -0.00029 -0.00024 2.58793 R5 1.82738 -0.00015 0.00003 -0.00024 -0.00021 1.82717 R6 2.66737 0.00017 -0.00012 0.00071 0.00059 2.66797 R7 2.56901 0.00004 -0.00002 0.00010 0.00009 2.56909 R8 2.49369 -0.00003 0.00011 -0.00028 -0.00017 2.49352 R9 2.55395 -0.00004 0.00010 -0.00016 -0.00006 2.55389 R10 2.49469 -0.00001 0.00001 -0.00006 -0.00005 2.49464 R11 2.54548 0.00002 -0.00005 0.00015 0.00010 2.54558 R12 2.71798 0.00002 0.00002 -0.00007 -0.00004 2.71794 R13 2.53337 0.00003 -0.00001 -0.00005 -0.00006 2.53331 R14 2.53355 0.00007 -0.00004 0.00020 0.00015 2.53370 R15 2.19732 0.00005 -0.00001 0.00004 0.00003 2.19735 R16 2.04351 -0.00002 0.00004 -0.00012 -0.00008 2.04343 R17 2.04030 -0.00004 0.00001 -0.00010 -0.00009 2.04021 R18 2.92610 -0.00009 0.00003 -0.00026 -0.00023 2.92586 R19 2.05566 -0.00001 -0.00001 -0.00002 -0.00003 2.05562 R20 2.06502 -0.00002 0.00003 -0.00012 -0.00009 2.06493 R21 2.95660 -0.00003 -0.00002 0.00008 0.00006 2.95666 R22 2.78667 -0.00007 -0.00006 -0.00001 -0.00007 2.78660 R23 2.64047 0.00000 -0.00001 -0.00001 -0.00002 2.64046 R24 2.63680 -0.00002 -0.00001 0.00015 0.00014 2.63695 R25 2.62454 0.00001 -0.00000 0.00004 0.00004 2.62459 R26 2.04757 -0.00002 0.00001 -0.00004 -0.00003 2.04754 R27 2.64436 0.00008 -0.00004 0.00033 0.00029 2.64465 R28 2.60659 0.00006 0.00000 -0.00013 -0.00012 2.60646 R29 2.05954 -0.00001 0.00001 -0.00005 -0.00004 2.05950 R30 2.58323 -0.00002 0.00003 -0.00024 -0.00021 2.58302 R31 2.61538 0.00004 -0.00010 0.00018 0.00009 2.61547 R32 2.04957 0.00001 0.00000 0.00001 0.00001 2.04958 R33 2.64691 0.00001 0.00003 -0.00013 -0.00011 2.64680 R34 2.04491 -0.00001 0.00001 -0.00006 -0.00005 2.04486 R35 2.77702 0.00003 -0.00003 0.00014 0.00011 2.77713 R36 2.64925 0.00003 -0.00002 0.00009 0.00007 2.64932 R37 2.65065 0.00002 -0.00002 0.00012 0.00010 2.65075 R38 2.62041 0.00001 0.00000 -0.00006 -0.00005 2.62035 R39 2.05073 -0.00003 0.00002 -0.00009 -0.00008 2.05066 R40 2.64912 0.00001 -0.00001 0.00008 0.00007 2.64919 R41 2.05032 -0.00002 0.00001 -0.00005 -0.00004 2.05028 R42 2.65010 0.00003 -0.00001 0.00007 0.00006 2.65016 R43 2.70224 -0.00004 0.00002 -0.00015 -0.00013 2.70211 R44 2.61901 -0.00001 0.00001 -0.00010 -0.00009 2.61892 R45 2.05058 -0.00002 0.00001 -0.00004 -0.00003 2.05054 R46 2.04979 -0.00002 0.00001 -0.00006 -0.00005 2.04974 A1 1.55108 0.00001 -0.00004 -0.00004 -0.00009 1.55099 A2 1.89899 0.00005 -0.00003 0.00026 0.00023 1.89923 A3 1.78718 -0.00008 0.00027 -0.00061 -0.00034 1.78684 A4 1.78446 -0.00008 0.00034 -0.00075 -0.00042 1.78404 A5 1.91648 0.00004 -0.00016 0.00035 0.00019 1.91666 A6 2.10814 -0.00008 0.00006 -0.00039 -0.00033 2.10781 A7 2.24985 0.00004 0.00012 -0.00001 0.00011 2.24996 A8 1.95643 -0.00000 -0.00008 0.00007 -0.00001 1.95641 A9 2.01142 0.00010 -0.00038 0.00086 0.00048 2.01190 A10 2.15075 -0.00005 0.00017 -0.00038 -0.00021 2.15054 A11 2.12098 -0.00005 0.00020 -0.00048 -0.00027 2.12071 A12 1.92512 0.00002 -0.00007 0.00015 0.00009 1.92521 A13 2.21898 -0.00000 0.00006 -0.00007 -0.00001 2.21896 A14 2.13909 -0.00002 0.00001 -0.00009 -0.00008 2.13901 A15 1.93170 -0.00005 0.00000 -0.00019 -0.00019 1.93151 A16 1.88047 -0.00002 -0.00021 0.00007 -0.00015 1.88032 A17 1.91733 0.00007 0.00020 0.00024 0.00044 1.91777 A18 1.92807 -0.00000 -0.00020 0.00012 -0.00009 1.92798 A19 1.88884 0.00002 0.00022 -0.00013 0.00008 1.88892 A20 1.91765 -0.00001 0.00000 -0.00010 -0.00009 1.91756 A21 1.82863 0.00007 0.00015 -0.00013 0.00002 1.82865 A22 1.95135 0.00005 0.00001 0.00048 0.00049 1.95184 A23 1.96060 -0.00003 -0.00029 0.00027 -0.00001 1.96059 A24 1.90534 -0.00012 0.00001 -0.00036 -0.00036 1.90498 A25 1.95179 -0.00004 0.00006 -0.00026 -0.00020 1.95159 A26 1.86700 0.00007 0.00007 -0.00002 0.00005 1.86705 A27 2.08479 0.00009 -0.00006 0.00035 0.00029 2.08508 A28 2.12177 -0.00010 0.00007 -0.00040 -0.00033 2.12144 A29 2.07159 0.00000 -0.00001 -0.00001 -0.00001 2.07158 A30 2.07723 0.00003 -0.00004 0.00025 0.00021 2.07744 A31 2.13195 -0.00001 -0.00000 -0.00001 -0.00001 2.13193 A32 2.07184 -0.00002 0.00003 -0.00021 -0.00018 2.07166 A33 2.06832 -0.00002 0.00001 -0.00006 -0.00005 2.06827 A34 2.09108 0.00006 -0.00004 0.00024 0.00020 2.09128 A35 2.12258 -0.00004 0.00004 -0.00022 -0.00017 2.12241 A36 2.06288 -0.00001 0.00003 -0.00032 -0.00029 2.06260 A37 2.07030 -0.00001 -0.00000 0.00011 0.00011 2.07041 A38 2.14860 0.00002 -0.00003 0.00021 0.00019 2.14878 A39 2.10803 0.00001 -0.00008 0.00064 0.00056 2.10860 A40 2.05996 -0.00005 0.00002 0.00006 0.00008 2.06003 A41 2.10235 0.00005 -0.00005 0.00030 0.00025 2.10260 A42 2.11950 0.00000 0.00006 -0.00041 -0.00035 2.11915 A43 2.22307 0.00008 -0.00041 0.00077 0.00036 2.22343 A44 2.04782 -0.00004 0.00021 -0.00030 -0.00009 2.04773 A45 2.01229 -0.00004 0.00020 -0.00047 -0.00027 2.01202 A46 1.96712 -0.00002 0.00010 -0.00011 -0.00000 1.96712 A47 2.19489 0.00006 -0.00026 0.00048 0.00021 2.19510 A48 2.11979 -0.00004 0.00014 -0.00034 -0.00020 2.11959 A49 1.94874 0.00003 0.00001 0.00008 0.00008 1.94883 A50 2.10289 -0.00003 -0.00000 -0.00009 -0.00009 2.10280 A51 2.23140 -0.00000 0.00001 -0.00002 -0.00001 2.23139 A52 2.00133 -0.00003 0.00001 -0.00000 0.00001 2.00134 A53 2.09523 0.00003 -0.00002 0.00005 0.00003 2.09526 A54 2.18651 -0.00001 0.00001 -0.00004 -0.00004 2.18648 A55 2.12178 -0.00002 0.00001 -0.00007 -0.00006 2.12171 A56 2.07965 0.00001 -0.00001 0.00007 0.00005 2.07971 A57 2.08175 0.00001 0.00001 0.00000 0.00001 2.08176 A58 2.10468 -0.00000 -0.00001 0.00001 0.00000 2.10468 A59 2.10603 0.00001 -0.00001 0.00006 0.00006 2.10609 A60 2.07239 -0.00001 0.00001 -0.00007 -0.00006 2.07233 A61 2.08829 -0.00002 0.00001 -0.00007 -0.00006 2.08823 A62 2.10238 -0.00000 0.00000 -0.00004 -0.00004 2.10234 A63 2.09250 0.00002 -0.00002 0.00012 0.00010 2.09260 A64 2.09857 0.00003 -0.00002 0.00011 0.00009 2.09866 A65 2.09127 -0.00003 0.00001 -0.00009 -0.00008 2.09119 A66 2.09335 0.00000 0.00001 -0.00002 -0.00002 2.09333 A67 2.08802 -0.00002 0.00001 -0.00007 -0.00006 2.08795 A68 2.09217 0.00002 -0.00002 0.00011 0.00010 2.09226 A69 2.10300 -0.00000 0.00001 -0.00004 -0.00003 2.10297 A70 2.10505 0.00000 -0.00001 0.00003 0.00002 2.10507 A71 2.07763 0.00001 -0.00000 0.00004 0.00004 2.07766 A72 2.10051 -0.00001 0.00001 -0.00007 -0.00006 2.10045 A73 3.14014 0.00008 0.00011 0.00095 0.00106 3.14121 A74 3.14201 -0.00005 -0.00067 -0.00090 -0.00157 3.14045 D1 -0.00628 -0.00003 0.00117 -0.00243 -0.00126 -0.00754 D2 3.07892 -0.00002 0.00085 -0.00188 -0.00103 3.07789 D3 -0.00090 0.00002 -0.00115 0.00229 0.00114 0.00024 D4 3.12321 0.00001 -0.00031 0.00057 0.00027 3.12348 D5 -2.88341 0.00004 -0.00072 0.00235 0.00163 -2.88178 D6 -0.82194 -0.00004 -0.00062 0.00209 0.00147 -0.82047 D7 1.27735 0.00006 -0.00073 0.00260 0.00188 1.27922 D8 0.00373 0.00001 0.00053 -0.00044 0.00008 0.00382 D9 3.13668 0.00001 -0.00012 0.00030 0.00019 3.13686 D10 -0.01149 -0.00001 -0.00032 0.00012 -0.00020 -0.01169 D11 3.12906 0.00001 -0.00012 0.00037 0.00025 3.12931 D12 -0.01230 -0.00000 0.00026 -0.00044 -0.00019 -0.01249 D13 -3.02448 -0.00000 0.00009 -0.00004 0.00005 -3.02444 D14 0.00530 -0.00001 -0.00049 0.00056 0.00006 0.00536 D15 -3.12781 -0.00000 0.00014 -0.00018 -0.00004 -3.12785 D16 0.01578 0.00001 0.00005 0.00021 0.00026 0.01604 D17 -3.12482 -0.00001 -0.00015 -0.00002 -0.00017 -3.12499 D18 3.01443 0.00000 0.00022 -0.00026 -0.00004 3.01439 D19 -0.12618 -0.00001 0.00003 -0.00049 -0.00046 -0.12664 D20 1.74648 -0.00004 -0.00053 -0.00005 -0.00058 1.74590 D21 -0.36326 0.00001 -0.00014 -0.00012 -0.00027 -0.36353 D22 -2.45191 0.00000 -0.00013 -0.00018 -0.00031 -2.45223 D23 -1.23845 -0.00004 -0.00070 0.00041 -0.00029 -1.23874 D24 2.93500 0.00001 -0.00032 0.00034 0.00002 2.93502 D25 0.84634 -0.00000 -0.00031 0.00028 -0.00003 0.84631 D26 0.01197 0.00002 -0.00085 0.00187 0.00102 0.01299 D27 -3.07598 0.00001 -0.00053 0.00131 0.00078 -3.07520 D28 -0.01294 -0.00000 -0.00005 -0.00009 -0.00014 -0.01308 D29 -3.13895 -0.00001 0.00022 -0.00062 -0.00041 -3.13936 D30 1.20438 0.00008 0.00433 0.00074 0.00507 1.20944 D31 -0.88811 0.00005 0.00423 0.00043 0.00466 -0.88345 D32 -2.95061 0.00006 0.00411 0.00084 0.00495 -2.94566 D33 -2.99756 0.00002 0.00393 0.00078 0.00471 -2.99285 D34 1.19315 -0.00001 0.00383 0.00046 0.00430 1.19745 D35 -0.86936 0.00000 0.00371 0.00088 0.00459 -0.86477 D36 -0.89749 0.00002 0.00395 0.00065 0.00459 -0.89289 D37 -2.98997 -0.00002 0.00385 0.00033 0.00418 -2.98579 D38 1.23071 -0.00000 0.00373 0.00074 0.00447 1.23519 D39 -0.08531 0.00001 0.00003 -0.00014 -0.00011 -0.08542 D40 -3.11785 0.00002 -0.00004 0.00045 0.00041 -3.11744 D41 1.92977 0.00005 0.00023 -0.00024 -0.00002 1.92975 D42 -1.10277 0.00006 0.00015 0.00034 0.00050 -1.10227 D43 -2.23849 -0.00002 0.00034 -0.00077 -0.00043 -2.23892 D44 1.01216 -0.00001 0.00027 -0.00019 0.00008 1.01224 D45 0.13127 -0.00001 -0.00041 0.00068 0.00028 0.13155 D46 -3.00897 -0.00001 -0.00037 0.00048 0.00011 -3.00886 D47 -1.91924 -0.00005 -0.00045 0.00085 0.00040 -1.91884 D48 1.22371 -0.00005 -0.00041 0.00064 0.00023 1.22394 D49 2.27871 0.00008 -0.00053 0.00145 0.00092 2.27963 D50 -0.86152 0.00007 -0.00049 0.00125 0.00075 -0.86077 D51 -3.06179 -0.00000 -0.00001 -0.00006 -0.00007 -3.06186 D52 0.00804 0.00002 -0.00011 0.00030 0.00019 0.00823 D53 -0.02611 -0.00002 0.00006 -0.00066 -0.00059 -0.02670 D54 3.04372 -0.00000 -0.00004 -0.00030 -0.00033 3.04338 D55 0.02440 0.00002 -0.00057 0.00112 0.00055 0.02495 D56 3.10990 0.00001 0.00004 0.00000 0.00004 3.10994 D57 -3.00893 0.00003 -0.00064 0.00168 0.00104 -3.00789 D58 0.07657 0.00002 -0.00003 0.00056 0.00053 0.07710 D59 3.13785 0.00001 -0.00034 0.00083 0.00049 3.13834 D60 -0.05664 0.00000 0.00003 0.00004 0.00007 -0.05657 D61 0.06553 -0.00000 -0.00024 0.00048 0.00024 0.06576 D62 -3.12896 -0.00001 0.00012 -0.00031 -0.00019 -3.12914 D63 -3.10567 0.00000 0.00023 -0.00016 0.00007 -3.10560 D64 0.09110 -0.00001 0.00020 -0.00036 -0.00016 0.09094 D65 0.08949 0.00001 -0.00014 0.00064 0.00050 0.09000 D66 -2.99693 0.00000 -0.00017 0.00045 0.00028 -2.99665 D67 -0.03889 -0.00002 0.00017 -0.00075 -0.00058 -0.03947 D68 3.04488 -0.00001 0.00021 -0.00055 -0.00035 3.04453 D69 3.04050 -0.00001 0.00054 -0.00101 -0.00046 3.04003 D70 -0.04365 -0.00000 -0.00008 0.00015 0.00007 -0.04359 D71 0.07261 -0.00001 0.00001 -0.00037 -0.00037 0.07224 D72 -3.12998 -0.00000 -0.00034 0.00023 -0.00011 -3.13008 D73 -3.07032 -0.00001 -0.00003 -0.00017 -0.00020 -3.07052 D74 0.01028 0.00000 -0.00038 0.00044 0.00006 0.01034 D75 0.00806 -0.00002 0.00096 -0.00180 -0.00084 0.00721 D76 3.13313 -0.00001 0.00068 -0.00124 -0.00056 3.13257 D77 -3.11446 -0.00000 0.00004 0.00007 0.00010 -3.11436 D78 0.01061 0.00000 -0.00024 0.00063 0.00039 0.01099 D79 -2.97460 0.00000 -0.00011 -0.00000 -0.00012 -2.97471 D80 0.16486 -0.00000 -0.00010 -0.00005 -0.00016 0.16471 D81 0.18434 -0.00000 0.00018 -0.00059 -0.00041 0.18393 D82 -2.95938 -0.00001 0.00019 -0.00064 -0.00045 -2.95984 D83 -3.13793 -0.00000 0.00000 -0.00004 -0.00004 -3.13797 D84 0.01753 -0.00000 0.00001 -0.00008 -0.00006 0.01747 D85 0.00580 0.00000 -0.00001 0.00001 0.00000 0.00580 D86 -3.12192 -0.00000 0.00000 -0.00003 -0.00002 -3.12195 D87 3.13820 0.00000 -0.00002 0.00008 0.00006 3.13825 D88 -0.00135 0.00000 -0.00003 0.00011 0.00008 -0.00127 D89 -0.00548 0.00000 -0.00001 0.00003 0.00002 -0.00546 D90 3.13816 0.00000 -0.00001 0.00006 0.00004 3.13821 D91 -0.00205 -0.00000 0.00001 -0.00004 -0.00003 -0.00208 D92 -3.13892 0.00000 0.00001 -0.00003 -0.00002 -3.13894 D93 3.12594 -0.00000 -0.00000 -0.00000 -0.00001 3.12593 D94 -0.01094 0.00000 0.00000 0.00001 0.00001 -0.01093 D95 -0.00209 0.00000 0.00001 0.00003 0.00004 -0.00205 D96 -3.14158 0.00000 0.00002 0.00005 0.00007 -3.14151 D97 3.13481 0.00000 0.00000 0.00002 0.00002 3.13484 D98 -0.00468 0.00000 0.00002 0.00004 0.00006 -0.00463 D99 0.00240 -0.00000 -0.00002 0.00001 -0.00002 0.00238 D100 -3.14100 -0.00000 0.00000 -0.00002 -0.00001 -3.14102 D101 -3.14129 -0.00000 -0.00004 -0.00001 -0.00005 -3.14134 D102 -0.00151 -0.00000 -0.00001 -0.00003 -0.00005 -0.00155 D103 0.00142 0.00000 0.00002 -0.00004 -0.00001 0.00140 D104 3.14094 -0.00000 0.00003 -0.00007 -0.00004 3.14090 D105 -3.13835 -0.00000 -0.00000 -0.00001 -0.00002 -3.13837 D106 0.00116 -0.00000 0.00001 -0.00005 -0.00004 0.00112 Item Value Threshold Converged? Maximum Force 0.000175 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.028445 0.000006 NO RMS Displacement 0.004427 0.000004 NO Predicted change in Energy=-1.267702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182816 5.326071 7.764860 2 9 0 -0.089141 7.411238 1.284451 3 9 0 2.999745 10.135283 4.856182 4 8 0 2.690799 5.901866 5.076939 5 1 0 1.739844 5.734302 5.026975 6 7 0 4.823746 6.203083 1.539876 7 7 0 4.811696 8.211305 2.584044 8 7 0 4.679465 7.207291 3.478986 9 7 0 1.876286 7.708465 8.781340 10 7 0 -0.083533 9.167439 15.977470 11 6 0 4.898010 7.556937 1.440789 12 6 0 4.676979 6.022153 2.838661 13 6 0 4.407764 7.486725 4.863442 14 6 0 2.903358 7.294168 5.174764 15 6 0 2.056468 8.087231 4.125098 16 6 0 1.302895 7.386980 3.179510 17 6 0 0.631157 8.097259 2.192984 18 6 0 0.636917 9.496433 2.163906 19 6 0 1.420064 10.163761 3.082474 20 6 0 2.133419 9.476894 4.024643 21 6 0 2.546672 7.823422 6.504096 22 6 0 2.192355 7.099840 7.629472 23 6 0 1.759493 5.486263 9.393861 24 6 0 1.643196 6.830990 9.767946 25 6 0 1.278598 7.310555 11.108389 26 6 0 1.220887 6.442560 12.207822 27 6 0 0.870296 6.916079 13.463057 28 6 0 0.573565 8.275581 13.633369 29 6 0 0.632937 9.153720 12.541543 30 6 0 0.984074 8.669751 11.291295 31 6 0 0.211714 8.767789 14.926192 32 1 0 5.026790 8.075926 0.500918 33 1 0 4.566859 5.081742 3.357417 34 1 0 1.276827 6.304182 3.150140 35 1 0 -0.014377 10.006614 1.454482 36 1 0 2.557465 8.900576 6.630439 37 1 0 1.596086 4.609933 10.007268 38 1 0 1.461935 5.390467 12.095704 39 1 0 0.828707 6.242883 14.312890 40 1 0 0.402590 10.204982 12.680223 41 1 0 1.032991 9.338491 10.438699 42 1 0 4.708297 8.513649 5.059378 43 1 0 4.978287 6.805122 5.499004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176728 0.000000 3 F 5.679463 5.451505 0.000000 4 O 2.795443 4.938547 4.250411 0.000000 5 H 2.803371 4.490411 4.580956 0.966897 0.000000 6 N 6.818657 5.065702 5.457752 4.141378 4.678682 7 N 6.486635 5.132957 3.485322 4.005776 4.641092 8 N 5.304805 5.253302 3.645718 2.865725 3.634191 9 N 2.608255 7.755940 4.749575 4.201168 4.243960 10 N 9.345556 14.797605 11.581294 11.712492 11.620003 11 C 7.234840 4.991727 4.681472 4.564277 5.114367 12 C 5.565323 5.202022 4.878662 2.994874 3.674010 13 C 4.247004 5.747785 2.999571 2.346343 3.196174 14 C 3.331844 4.909510 2.860545 1.411827 1.951612 15 C 4.570321 3.623518 2.370394 2.466617 2.539668 16 C 5.103630 2.351511 3.639189 2.780661 2.517021 17 C 6.413496 1.347177 4.105652 4.168821 3.852825 18 C 7.152092 2.376687 3.638604 5.062125 4.854611 19 C 6.775676 3.617592 2.375341 4.874055 4.848036 20 C 5.587576 4.088443 1.369472 3.768133 3.894428 21 C 2.821113 5.861920 2.874995 2.397901 2.682775 22 C 1.778954 6.749925 4.190099 2.863391 2.973626 23 C 1.690713 8.537302 6.613784 4.435749 4.373969 24 C 2.562874 8.677982 6.073219 4.895537 4.867121 25 C 3.991864 9.919205 7.073296 6.352724 6.299279 26 C 4.681000 11.044209 8.417074 7.300854 7.234328 27 C 6.059726 12.226371 9.432715 8.641170 8.562720 28 C 6.762300 12.396856 9.294290 9.128510 9.049216 29 C 6.314248 11.414017 8.101235 8.398194 8.329849 30 C 5.005290 10.142612 6.900825 7.013723 6.959149 31 C 8.186291 13.712325 10.537944 10.553064 10.465741 32 H 8.271321 5.218092 5.226681 5.578832 6.064026 33 H 5.016862 5.603755 5.499128 2.673754 3.347428 34 H 4.803453 2.563638 4.533912 2.423578 2.015356 35 H 8.158187 2.602014 4.546763 6.106483 5.838891 36 H 3.768868 6.148353 2.206376 3.379852 3.642100 37 H 2.426005 9.315302 7.683321 5.213025 5.107660 38 H 4.390903 11.107320 8.791406 7.143857 7.082541 39 H 6.749137 13.112884 10.454353 9.427961 9.344358 40 H 7.150789 11.743528 8.244131 9.031204 8.963673 41 H 4.956917 9.421982 5.972226 6.580819 6.540380 42 H 4.884500 6.203290 2.364347 3.300305 4.066637 43 H 3.890547 6.618812 3.926553 2.495318 3.443397 6 7 8 9 10 6 N 0.000000 7 N 2.263489 0.000000 8 N 2.188469 1.351462 0.000000 9 N 7.961940 6.875752 6.018633 0.000000 10 N 15.534250 14.292002 13.518152 7.599591 0.000000 11 C 1.359505 1.320105 2.079486 7.939614 15.450714 12 C 1.319514 2.208022 1.347061 6.782549 14.324232 13 C 3.587042 2.425662 1.438271 4.669847 12.104469 14 C 4.253324 3.345852 2.457186 3.772786 11.363500 15 C 4.229801 3.159355 2.841103 4.675095 12.092360 16 C 4.060345 3.653186 3.394583 5.640268 12.995384 17 C 4.646746 4.200338 4.339889 6.716245 13.844426 18 C 5.363310 4.388262 4.828229 6.965867 13.836251 19 C 5.445331 3.945083 4.418329 6.222033 13.020537 20 C 4.912205 3.293965 3.454155 5.081302 12.160622 21 C 5.696845 4.543963 3.752295 2.376651 9.923163 22 C 6.694144 5.792464 4.839813 1.340569 8.896275 23 C 8.461002 7.944521 6.817178 2.308031 7.764774 24 C 8.843715 7.972020 6.993679 1.340777 6.855566 25 C 10.264064 9.271386 8.353703 2.435307 5.386220 26 C 11.262460 10.423026 9.420146 3.711178 4.830810 27 C 12.581747 11.643245 10.690006 4.853696 3.507234 28 C 12.985062 11.834418 11.005051 5.055777 2.592682 29 C 12.136960 10.839832 10.113996 4.215899 3.509859 30 C 10.766508 9.522452 8.765094 2.831958 4.831947 31 C 14.388955 13.183252 12.386867 6.453850 1.162788 32 H 2.151325 2.098573 3.121547 8.867136 16.334947 33 H 2.151012 3.232988 2.131998 6.599833 14.056486 34 H 3.896640 4.056215 3.535773 5.834533 13.213222 35 H 6.154801 5.271624 5.828120 7.908157 14.547377 36 H 6.190826 4.682944 4.159537 2.551766 9.716639 37 H 9.200687 8.855184 7.672806 3.343996 7.696447 38 H 11.107998 10.471376 9.375563 4.065687 5.632238 39 H 13.383265 12.542117 11.538279 5.817507 3.486551 40 H 12.636026 11.195883 10.580197 4.858567 3.490651 41 H 10.168070 8.788900 8.141031 2.472846 5.652776 42 H 4.211761 2.495873 2.050619 4.745694 11.941265 43 H 4.007621 3.240694 2.081227 4.605667 11.874377 11 12 13 14 15 11 C 0.000000 12 C 2.087693 0.000000 13 C 3.458298 2.513401 0.000000 14 C 4.241491 3.197050 1.548301 0.000000 15 C 3.944754 3.575829 2.536602 1.564599 0.000000 16 C 3.997109 3.655595 3.533523 2.559518 1.397269 17 C 4.366208 4.592563 4.665496 3.833910 2.400974 18 C 4.737241 5.371035 5.054276 4.364859 2.801294 19 C 4.646156 5.274453 4.389159 3.848689 2.409160 20 C 4.243288 4.451009 3.136399 2.584546 1.395412 21 C 5.588997 4.606321 2.503752 1.474605 2.443261 22 C 6.769734 5.503330 3.564917 2.562983 3.643356 23 C 8.797121 7.195106 5.616038 4.730511 5.883289 24 C 8.970081 7.607434 5.668066 4.785380 5.795745 25 C 10.325858 9.033127 6.987280 6.152075 7.069276 26 C 11.432063 9.995123 8.073808 7.281473 8.290570 27 C 12.695199 11.321119 9.316259 8.542370 9.485571 28 C 12.956707 11.766123 9.603904 8.828313 9.625055 29 C 11.998637 10.968451 8.716732 7.929829 8.602347 30 C 10.657848 9.596580 7.378245 6.556511 7.269369 31 C 14.327722 13.175186 10.977564 10.222860 10.978611 32 H 1.081338 3.131356 4.445444 5.192778 4.685896 33 H 3.147970 1.079633 2.842070 3.311315 3.990534 34 H 4.195741 3.426017 3.759864 2.779348 2.176614 35 H 5.489321 6.308780 6.125862 5.450783 3.886466 36 H 5.849442 5.211069 2.923159 2.195263 2.681279 37 H 9.642204 7.929388 6.529962 5.680420 6.848611 38 H 11.402957 9.819796 8.085655 7.321284 8.435435 39 H 13.563810 12.104373 10.180808 9.429460 10.425934 40 H 12.391361 11.516198 9.194151 8.429627 8.967181 41 H 9.953626 9.057446 6.775073 5.948659 6.517262 42 H 3.747729 3.337681 1.087788 2.181342 2.843749 43 H 4.128048 2.789490 1.092712 2.156300 3.473968 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434085 1.399488 0.000000 19 C 2.780946 2.384114 1.379281 0.000000 20 C 2.402449 2.741379 2.387937 1.366874 0.000000 21 C 3.576358 4.725449 5.028258 4.295804 3.008727 22 C 4.547059 5.743482 6.167290 5.537078 4.318409 23 C 6.514550 7.742291 8.343495 7.863066 6.700259 24 C 6.620605 7.746464 8.120259 7.473465 6.342449 25 C 7.929285 8.973435 9.230038 8.519161 7.456756 26 C 9.077944 10.167732 10.514153 9.856925 8.775210 27 C 10.303408 11.334324 11.592390 10.890646 9.860878 28 C 10.516877 11.441919 11.534430 10.751891 9.808359 29 C 9.550805 10.402345 10.383296 9.545352 8.654102 30 C 8.218771 9.123133 9.171322 8.355052 7.401129 31 C 11.877788 12.757748 12.790140 11.986764 11.092320 32 H 4.638630 4.710109 4.904523 4.902240 4.769795 33 H 3.999903 5.093033 6.029793 5.983713 5.067956 34 H 1.083510 2.132642 3.401853 3.862829 3.400678 35 H 3.401972 2.146564 1.089840 2.175472 3.391071 36 H 3.971628 4.903773 4.898313 3.934129 2.702245 37 H 7.376736 8.611362 9.290652 8.878556 7.730966 38 H 9.138374 10.299553 10.778694 10.199236 9.071484 39 H 11.202051 12.262538 12.578560 11.909879 10.863201 40 H 9.950640 10.699389 10.542765 9.651618 8.856916 41 H 7.521773 8.348290 8.285772 7.412485 6.509241 42 H 4.049697 5.001267 5.091735 4.176541 2.937434 43 H 4.384874 5.612212 6.100289 5.457200 4.171976 21 22 23 24 25 21 C 0.000000 22 C 1.384046 0.000000 23 C 3.799040 2.429829 0.000000 24 C 3.529009 2.224169 1.400627 0.000000 25 C 4.803182 3.603085 2.549296 1.469593 0.000000 26 C 6.016392 4.726209 3.020426 2.506435 1.401962 27 C 7.215306 5.984339 4.403793 3.776037 2.422144 28 C 7.411081 6.328477 5.211540 4.262915 2.793540 29 C 6.471695 5.547851 4.962587 3.756133 2.422409 30 C 5.106394 4.163354 3.786308 2.477111 1.402717 31 C 8.790652 7.742553 6.615945 5.692788 4.223434 32 H 6.500223 7.733243 9.821712 9.943660 11.276222 33 H 4.636761 5.287857 6.669602 7.259652 8.709640 34 H 3.894820 4.640655 6.315538 6.648843 8.021629 35 H 6.068270 7.172831 9.306661 9.052393 10.106357 36 H 1.084592 2.091417 4.464393 3.868207 4.920946 37 H 4.847921 3.494150 1.082092 2.234410 2.933705 38 H 6.193707 4.837634 2.719867 2.743433 2.166828 39 H 8.150261 6.874735 5.063169 4.654651 3.407513 40 H 6.957978 6.193162 5.908272 4.626477 3.408190 41 H 4.479705 3.774578 4.056988 2.666424 2.149728 42 H 2.690028 3.864480 6.053780 5.864878 7.056969 43 H 2.821330 3.519541 5.222063 5.417321 6.738573 26 27 28 29 30 26 C 0.000000 27 C 1.386632 0.000000 28 C 2.410638 1.401893 0.000000 29 C 2.794180 2.431576 1.402403 0.000000 30 C 2.420017 2.793718 2.410227 1.385873 0.000000 31 C 3.716808 2.450169 1.429895 2.452126 3.717342 32 H 12.417906 13.661579 13.868394 12.862513 11.538129 33 H 9.559132 10.915737 11.477900 10.789111 9.415762 34 H 9.058912 10.339049 10.690140 9.835290 8.482926 35 H 11.395730 12.431409 12.315333 11.138643 9.977324 36 H 6.239831 7.312280 7.305307 6.221659 4.924675 37 H 2.888205 4.217529 5.256532 5.291143 4.301791 38 H 1.085161 2.132412 3.387846 3.879186 3.410151 39 H 2.150578 1.084960 2.158404 3.413058 3.878642 40 H 3.879252 3.412985 2.158774 1.085102 2.150390 41 H 3.398752 3.878310 3.398053 2.148520 1.084677 42 H 8.218983 9.375729 9.521869 8.544065 7.261611 43 H 7.697905 8.961810 9.366521 8.602054 7.278820 31 32 33 34 35 31 C 0.000000 32 H 15.223409 0.000000 33 H 12.899255 4.163684 0.000000 34 H 12.078048 4.921349 3.515911 0.000000 35 H 13.530439 5.481807 6.990225 4.272056 0.000000 36 H 8.622048 6.659478 5.416071 4.527005 5.884575 37 H 6.587873 10.684266 7.298535 7.070546 10.240503 38 H 4.580505 12.424128 9.278660 8.994013 11.692901 39 H 2.670575 14.551787 11.633761 11.171909 13.424422 40 H 2.673263 13.200439 11.423810 10.334555 11.235234 41 H 4.597586 10.784433 8.986249 7.898708 9.069704 42 H 10.846099 4.590490 3.833361 4.505766 6.126000 43 H 10.744495 5.157341 2.779515 4.412359 7.178747 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.587122 2.233561 0.000000 39 H 8.310956 4.668380 2.458353 0.000000 40 H 6.553232 6.314562 4.964215 4.306438 0.000000 41 H 4.125365 4.781471 4.303086 4.963252 2.484481 42 H 2.691473 7.028973 8.354820 10.287618 8.914988 43 H 3.395800 6.048354 7.608051 9.758059 9.168750 41 42 43 41 H 0.000000 42 H 6.566988 0.000000 43 H 6.810573 1.784721 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): 0.3399012 0.0578679 0.0550227 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 2815.7927441990 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7478944496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000638 -0.001029 0.000875 Rot= 1.000000 0.000029 0.000011 -0.000014 Ang= 0.00 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3295 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2142 408. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404097 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000033595 0.000043258 0.000035082 2 9 -0.000017382 -0.000035034 -0.000039450 3 9 -0.000011464 -0.000022671 0.000000175 4 8 -0.000053898 0.000002238 0.000013312 5 1 0.000045573 0.000012916 -0.000003670 6 7 0.000008134 0.000054675 -0.000057978 7 7 0.000039238 -0.000108304 -0.000039980 8 7 0.000029568 -0.000032621 0.000030165 9 7 0.000022035 0.000019136 0.000026336 10 7 0.000025663 0.000004145 0.000025964 11 6 -0.000007783 0.000070431 -0.000120456 12 6 -0.000010524 0.000024034 0.000123944 13 6 -0.000036296 0.000001680 0.000027284 14 6 -0.000074441 0.000016019 0.000043822 15 6 0.000037284 -0.000003717 0.000041297 16 6 0.000024306 0.000021220 0.000001351 17 6 -0.000001402 0.000050431 0.000011437 18 6 -0.000008507 -0.000067176 -0.000009252 19 6 -0.000003921 0.000088044 0.000034212 20 6 0.000024806 -0.000050730 -0.000010955 21 6 0.000001809 -0.000050706 -0.000040816 22 6 -0.000017656 -0.000037772 -0.000058607 23 6 -0.000030631 -0.000014697 -0.000083340 24 6 0.000007497 0.000027020 0.000065454 25 6 -0.000008367 0.000018614 0.000000857 26 6 0.000011639 -0.000016376 -0.000043727 27 6 -0.000010827 0.000029149 0.000047945 28 6 0.000034269 -0.000029657 -0.000009989 29 6 -0.000012589 0.000027781 0.000036983 30 6 0.000020948 -0.000054793 -0.000034144 31 6 -0.000053700 0.000000712 -0.000026626 32 1 0.000000928 0.000002583 -0.000017139 33 1 0.000000348 0.000009393 0.000020356 34 1 -0.000017729 -0.000000401 0.000022208 35 1 -0.000006355 -0.000009557 -0.000000104 36 1 -0.000001115 0.000008279 0.000000230 37 1 0.000002937 -0.000011820 -0.000002780 38 1 -0.000003565 0.000005494 0.000001641 39 1 0.000002554 0.000004097 -0.000005303 40 1 0.000004015 -0.000010335 -0.000001063 41 1 -0.000002266 0.000003160 -0.000001341 42 1 0.000015650 0.000000767 -0.000019952 43 1 -0.000002378 0.000011089 0.000016617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123944 RMS 0.000034544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132881 RMS 0.000026543 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -5.74D-07 DEPred=-1.27D-06 R= 4.52D-01 Trust test= 4.52D-01 RLast= 1.49D-02 DXMaxT set to 3.86D-01 ITU= 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00474 0.00881 0.01028 0.01154 0.01176 Eigenvalues --- 0.01274 0.01486 0.01574 0.01668 0.01781 Eigenvalues --- 0.01793 0.01832 0.01892 0.02020 0.02062 Eigenvalues --- 0.02064 0.02087 0.02105 0.02125 0.02132 Eigenvalues --- 0.02161 0.02166 0.02168 0.02178 0.02197 Eigenvalues --- 0.02200 0.02211 0.02247 0.02264 0.02301 Eigenvalues --- 0.02323 0.02474 0.02477 0.02527 0.02612 Eigenvalues --- 0.03274 0.05339 0.05494 0.06759 0.07214 Eigenvalues --- 0.07865 0.08331 0.09248 0.11748 0.12962 Eigenvalues --- 0.15733 0.15959 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16018 0.16094 Eigenvalues --- 0.16235 0.17223 0.21316 0.22036 0.22117 Eigenvalues --- 0.22610 0.22958 0.23263 0.23538 0.23633 Eigenvalues --- 0.23679 0.23994 0.24784 0.24898 0.24960 Eigenvalues --- 0.24994 0.25056 0.25393 0.25867 0.25899 Eigenvalues --- 0.26909 0.27790 0.28728 0.33001 0.34352 Eigenvalues --- 0.34404 0.34859 0.34888 0.35087 0.35234 Eigenvalues --- 0.35298 0.35310 0.35371 0.35493 0.35659 Eigenvalues --- 0.35737 0.35785 0.35954 0.36460 0.37348 Eigenvalues --- 0.40119 0.40487 0.41043 0.41558 0.42308 Eigenvalues --- 0.43578 0.43648 0.44250 0.45334 0.45442 Eigenvalues --- 0.46354 0.46514 0.46696 0.46750 0.48261 Eigenvalues --- 0.48637 0.49752 0.51348 0.51989 0.52324 Eigenvalues --- 0.53199 0.53876 0.54194 0.55977 0.56415 Eigenvalues --- 0.60050 0.67224 1.26139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-8.12907796D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66102 0.36736 -0.01646 -0.01261 0.00727 RFO-DIIS coefs: -0.00659 Iteration 1 RMS(Cart)= 0.00198881 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36174 -0.00005 -0.00009 -0.00003 -0.00012 3.36162 R2 3.19498 -0.00005 -0.00001 -0.00015 -0.00016 3.19482 R3 2.54580 0.00005 0.00003 0.00006 0.00010 2.54589 R4 2.58793 -0.00002 0.00009 -0.00003 0.00006 2.58798 R5 1.82717 -0.00005 0.00008 -0.00017 -0.00009 1.82708 R6 2.66797 -0.00001 -0.00018 0.00017 -0.00001 2.66796 R7 2.56909 -0.00001 -0.00003 0.00003 0.00000 2.56910 R8 2.49352 0.00013 0.00005 0.00008 0.00013 2.49365 R9 2.55389 0.00005 0.00002 0.00001 0.00003 2.55392 R10 2.49464 0.00002 0.00002 0.00000 0.00002 2.49466 R11 2.54558 -0.00007 -0.00003 -0.00006 -0.00008 2.54549 R12 2.71794 0.00007 0.00001 0.00010 0.00011 2.71805 R13 2.53331 0.00004 0.00002 0.00007 0.00009 2.53339 R14 2.53370 0.00002 -0.00006 0.00006 0.00001 2.53371 R15 2.19735 0.00002 -0.00001 0.00003 0.00001 2.19736 R16 2.04343 0.00002 0.00003 -0.00001 0.00001 2.04345 R17 2.04021 0.00000 0.00003 -0.00005 -0.00001 2.04020 R18 2.92586 0.00005 0.00008 -0.00001 0.00007 2.92594 R19 2.05562 0.00000 0.00001 -0.00002 -0.00001 2.05561 R20 2.06493 0.00000 0.00003 -0.00004 -0.00001 2.06492 R21 2.95666 -0.00006 -0.00005 -0.00016 -0.00021 2.95646 R22 2.78660 -0.00008 0.00005 -0.00017 -0.00013 2.78647 R23 2.64046 -0.00002 0.00001 -0.00003 -0.00002 2.64043 R24 2.63695 -0.00004 -0.00005 -0.00003 -0.00008 2.63687 R25 2.62459 0.00000 -0.00001 0.00001 -0.00000 2.62458 R26 2.04754 0.00000 0.00001 -0.00002 -0.00001 2.04753 R27 2.64465 -0.00002 -0.00010 0.00005 -0.00004 2.64461 R28 2.60646 0.00006 0.00003 0.00013 0.00016 2.60662 R29 2.05950 -0.00000 0.00001 -0.00002 -0.00000 2.05950 R30 2.58302 0.00003 0.00006 0.00001 0.00007 2.58309 R31 2.61547 -0.00004 -0.00003 -0.00003 -0.00006 2.61541 R32 2.04958 0.00001 -0.00001 0.00003 0.00002 2.04960 R33 2.64680 0.00003 0.00003 0.00006 0.00010 2.64690 R34 2.04486 0.00001 0.00002 -0.00001 0.00001 2.04487 R35 2.77713 -0.00001 -0.00003 0.00002 -0.00001 2.77711 R36 2.64932 -0.00001 -0.00002 0.00002 -0.00000 2.64932 R37 2.65075 -0.00004 -0.00003 -0.00002 -0.00005 2.65070 R38 2.62035 0.00004 0.00001 0.00004 0.00006 2.62041 R39 2.05066 -0.00001 0.00003 -0.00005 -0.00003 2.05063 R40 2.64919 -0.00002 -0.00002 -0.00000 -0.00003 2.64916 R41 2.05028 -0.00001 0.00002 -0.00004 -0.00002 2.05026 R42 2.65016 -0.00000 -0.00002 0.00002 0.00000 2.65016 R43 2.70211 0.00001 0.00004 -0.00004 0.00001 2.70211 R44 2.61892 0.00003 0.00003 0.00001 0.00004 2.61896 R45 2.05054 -0.00001 0.00001 -0.00004 -0.00003 2.05052 R46 2.04974 0.00000 0.00002 -0.00002 0.00000 2.04974 A1 1.55099 0.00001 0.00003 -0.00000 0.00003 1.55102 A2 1.89923 -0.00001 -0.00010 0.00014 0.00004 1.89927 A3 1.78684 0.00004 0.00011 -0.00005 0.00006 1.78690 A4 1.78404 0.00011 0.00013 0.00005 0.00018 1.78422 A5 1.91666 -0.00005 -0.00006 -0.00004 -0.00010 1.91657 A6 2.10781 0.00009 0.00010 0.00008 0.00018 2.10800 A7 2.24996 -0.00004 -0.00003 -0.00004 -0.00007 2.24989 A8 1.95641 -0.00001 0.00001 -0.00002 -0.00001 1.95640 A9 2.01190 -0.00010 -0.00015 -0.00001 -0.00017 2.01174 A10 2.15054 0.00004 0.00007 -0.00001 0.00006 2.15060 A11 2.12071 0.00006 0.00008 0.00002 0.00010 2.12081 A12 1.92521 0.00000 -0.00003 0.00005 0.00003 1.92524 A13 2.21896 0.00002 -0.00000 0.00008 0.00007 2.21904 A14 2.13901 -0.00003 0.00003 -0.00013 -0.00010 2.13891 A15 1.93151 0.00006 0.00006 0.00008 0.00014 1.93165 A16 1.88032 -0.00003 0.00007 -0.00018 -0.00010 1.88022 A17 1.91777 -0.00002 -0.00016 0.00020 0.00003 1.91780 A18 1.92798 0.00001 0.00004 0.00004 0.00007 1.92806 A19 1.88892 -0.00003 -0.00004 -0.00003 -0.00008 1.88885 A20 1.91756 0.00000 0.00004 -0.00010 -0.00006 1.91749 A21 1.82865 0.00001 -0.00002 0.00012 0.00010 1.82875 A22 1.95184 -0.00000 -0.00018 0.00029 0.00012 1.95196 A23 1.96059 -0.00002 0.00001 -0.00014 -0.00013 1.96046 A24 1.90498 0.00001 0.00013 -0.00012 0.00001 1.90499 A25 1.95159 0.00000 0.00008 -0.00019 -0.00011 1.95148 A26 1.86705 0.00001 -0.00002 0.00003 0.00001 1.86706 A27 2.08508 -0.00001 -0.00008 0.00017 0.00009 2.08517 A28 2.12144 0.00001 0.00009 -0.00011 -0.00002 2.12143 A29 2.07158 0.00001 0.00000 -0.00004 -0.00004 2.07154 A30 2.07744 0.00001 -0.00007 0.00007 0.00000 2.07744 A31 2.13193 -0.00001 0.00001 -0.00001 0.00001 2.13194 A32 2.07166 0.00000 0.00005 -0.00003 0.00002 2.07167 A33 2.06827 -0.00000 0.00002 -0.00005 -0.00003 2.06824 A34 2.09128 0.00002 -0.00007 0.00013 0.00006 2.09134 A35 2.12241 -0.00001 0.00006 -0.00009 -0.00003 2.12237 A36 2.06260 0.00002 0.00009 0.00006 0.00015 2.06275 A37 2.07041 -0.00002 -0.00003 -0.00009 -0.00013 2.07028 A38 2.14878 0.00000 -0.00006 0.00004 -0.00002 2.14876 A39 2.10860 -0.00005 -0.00018 -0.00011 -0.00029 2.10831 A40 2.06003 -0.00003 -0.00003 -0.00014 -0.00017 2.05986 A41 2.10260 0.00001 -0.00008 0.00008 0.00000 2.10261 A42 2.11915 0.00002 0.00012 0.00008 0.00019 2.11934 A43 2.22343 -0.00009 -0.00010 -0.00010 -0.00020 2.22324 A44 2.04773 0.00004 0.00002 0.00005 0.00007 2.04780 A45 2.01202 0.00004 0.00008 0.00005 0.00013 2.01215 A46 1.96712 0.00001 -0.00001 0.00002 0.00001 1.96713 A47 2.19510 -0.00006 -0.00005 -0.00007 -0.00012 2.19498 A48 2.11959 0.00006 0.00006 0.00005 0.00011 2.11969 A49 1.94883 0.00002 -0.00003 0.00008 0.00005 1.94888 A50 2.10280 -0.00002 0.00004 -0.00010 -0.00006 2.10274 A51 2.23139 0.00000 -0.00001 0.00002 0.00002 2.23141 A52 2.00134 -0.00002 0.00000 -0.00008 -0.00008 2.00126 A53 2.09526 0.00001 -0.00001 0.00007 0.00006 2.09531 A54 2.18648 0.00001 0.00001 0.00001 0.00002 2.18649 A55 2.12171 0.00001 0.00003 -0.00001 0.00002 2.12173 A56 2.07971 -0.00001 -0.00002 -0.00001 -0.00003 2.07968 A57 2.08176 0.00000 -0.00001 0.00002 0.00002 2.08178 A58 2.10468 -0.00000 0.00000 -0.00001 -0.00001 2.10467 A59 2.10609 0.00000 -0.00002 0.00005 0.00003 2.10612 A60 2.07233 -0.00000 0.00002 -0.00004 -0.00002 2.07232 A61 2.08823 -0.00000 0.00002 -0.00004 -0.00002 2.08821 A62 2.10234 0.00000 0.00002 -0.00002 -0.00000 2.10234 A63 2.09260 0.00000 -0.00004 0.00006 0.00002 2.09262 A64 2.09866 0.00000 -0.00004 0.00007 0.00003 2.09869 A65 2.09119 0.00000 0.00003 -0.00003 -0.00001 2.09118 A66 2.09333 -0.00001 0.00001 -0.00004 -0.00002 2.09331 A67 2.08795 -0.00000 0.00003 -0.00005 -0.00003 2.08792 A68 2.09226 0.00000 -0.00004 0.00007 0.00003 2.09229 A69 2.10297 0.00000 0.00001 -0.00001 0.00000 2.10297 A70 2.10507 0.00000 -0.00001 0.00002 0.00001 2.10508 A71 2.07766 0.00000 -0.00002 0.00004 0.00002 2.07768 A72 2.10045 -0.00000 0.00002 -0.00005 -0.00003 2.10042 A73 3.14121 -0.00002 -0.00017 -0.00003 -0.00020 3.14100 A74 3.14045 0.00005 0.00059 0.00079 0.00139 3.14183 D1 -0.00754 0.00003 0.00034 0.00048 0.00082 -0.00672 D2 3.07789 0.00002 0.00029 0.00051 0.00080 3.07869 D3 0.00024 -0.00003 -0.00030 -0.00053 -0.00083 -0.00059 D4 3.12348 -0.00001 -0.00008 -0.00010 -0.00018 3.12330 D5 -2.88178 -0.00000 -0.00042 0.00069 0.00028 -2.88150 D6 -0.82047 0.00001 -0.00036 0.00078 0.00041 -0.82006 D7 1.27922 0.00000 -0.00051 0.00093 0.00042 1.27964 D8 0.00382 0.00001 -0.00007 0.00029 0.00022 0.00404 D9 3.13686 -0.00000 -0.00006 0.00002 -0.00004 3.13682 D10 -0.01169 0.00000 0.00010 -0.00010 -0.00000 -0.01169 D11 3.12931 -0.00000 -0.00009 0.00003 -0.00006 3.12925 D12 -0.01249 0.00001 0.00005 0.00027 0.00032 -0.01217 D13 -3.02444 0.00002 -0.00003 0.00022 0.00019 -3.02425 D14 0.00536 -0.00001 0.00002 -0.00035 -0.00034 0.00502 D15 -3.12785 -0.00000 0.00000 -0.00008 -0.00008 -3.12793 D16 0.01604 -0.00001 -0.00010 -0.00011 -0.00021 0.01584 D17 -3.12499 -0.00001 0.00008 -0.00023 -0.00015 -3.12514 D18 3.01439 -0.00000 -0.00000 -0.00004 -0.00004 3.01435 D19 -0.12664 0.00000 0.00018 -0.00017 0.00001 -0.12663 D20 1.74590 0.00002 0.00025 0.00008 0.00033 1.74624 D21 -0.36353 -0.00001 0.00013 0.00010 0.00022 -0.36330 D22 -2.45223 0.00001 0.00013 0.00022 0.00035 -2.45188 D23 -1.23874 0.00002 0.00016 0.00002 0.00017 -1.23856 D24 2.93502 -0.00001 0.00003 0.00003 0.00007 2.93508 D25 0.84631 0.00001 0.00004 0.00015 0.00019 0.84650 D26 0.01299 -0.00002 -0.00028 -0.00029 -0.00058 0.01241 D27 -3.07520 -0.00001 -0.00023 -0.00032 -0.00055 -3.07574 D28 -0.01308 0.00000 0.00005 -0.00012 -0.00006 -0.01315 D29 -3.13936 0.00001 0.00012 0.00005 0.00017 -3.13919 D30 1.20944 -0.00001 -0.00210 0.00028 -0.00182 1.20762 D31 -0.88345 -0.00002 -0.00194 -0.00008 -0.00202 -0.88547 D32 -2.94566 -0.00003 -0.00205 0.00008 -0.00197 -2.94764 D33 -2.99285 0.00000 -0.00195 0.00014 -0.00181 -2.99466 D34 1.19745 -0.00000 -0.00180 -0.00022 -0.00201 1.19543 D35 -0.86477 -0.00002 -0.00190 -0.00006 -0.00197 -0.86674 D36 -0.89289 -0.00001 -0.00190 0.00001 -0.00189 -0.89479 D37 -2.98579 -0.00001 -0.00175 -0.00034 -0.00209 -2.98788 D38 1.23519 -0.00003 -0.00186 -0.00019 -0.00205 1.23314 D39 -0.08542 -0.00001 -0.00000 0.00054 0.00054 -0.08488 D40 -3.11744 -0.00001 -0.00015 0.00038 0.00023 -3.11721 D41 1.92975 0.00001 -0.00005 0.00078 0.00074 1.93049 D42 -1.10227 -0.00000 -0.00019 0.00063 0.00043 -1.10183 D43 -2.23892 0.00002 0.00011 0.00050 0.00061 -2.23831 D44 1.01224 0.00001 -0.00003 0.00035 0.00031 1.01256 D45 0.13155 -0.00000 -0.00006 -0.00027 -0.00033 0.13122 D46 -3.00886 -0.00000 -0.00001 -0.00030 -0.00030 -3.00916 D47 -1.91884 -0.00000 -0.00010 -0.00020 -0.00030 -1.91914 D48 1.22394 0.00000 -0.00004 -0.00023 -0.00027 1.22367 D49 2.27963 -0.00002 -0.00029 0.00004 -0.00026 2.27938 D50 -0.86077 -0.00002 -0.00023 0.00001 -0.00023 -0.86100 D51 -3.06186 -0.00001 0.00006 -0.00036 -0.00030 -3.06216 D52 0.00823 0.00000 -0.00008 0.00020 0.00012 0.00835 D53 -0.02670 0.00000 0.00021 -0.00021 -0.00001 -0.02671 D54 3.04338 0.00001 0.00007 0.00035 0.00042 3.04380 D55 0.02495 -0.00000 -0.00019 0.00023 0.00004 0.02499 D56 3.10994 0.00002 -0.00005 0.00059 0.00053 3.11047 D57 -3.00789 -0.00001 -0.00033 0.00006 -0.00027 -3.00816 D58 0.07710 0.00001 -0.00019 0.00042 0.00023 0.07732 D59 3.13834 -0.00001 -0.00015 0.00011 -0.00003 3.13831 D60 -0.05657 -0.00001 -0.00002 -0.00012 -0.00013 -0.05670 D61 0.06576 -0.00002 -0.00001 -0.00043 -0.00044 0.06532 D62 -3.12914 -0.00002 0.00012 -0.00066 -0.00054 -3.12969 D63 -3.10560 0.00000 -0.00004 0.00002 -0.00003 -3.10563 D64 0.09094 0.00000 0.00004 -0.00004 -0.00000 0.09094 D65 0.09000 0.00000 -0.00018 0.00025 0.00007 0.09007 D66 -2.99665 0.00001 -0.00010 0.00020 0.00010 -2.99655 D67 -0.03947 0.00001 0.00020 -0.00006 0.00014 -0.03933 D68 3.04453 0.00000 0.00011 -0.00000 0.00011 3.04464 D69 3.04003 0.00000 0.00013 0.00008 0.00021 3.04024 D70 -0.04359 -0.00001 -0.00001 -0.00028 -0.00029 -0.04388 D71 0.07224 -0.00000 0.00010 -0.00032 -0.00022 0.07202 D72 -3.13008 -0.00001 0.00005 -0.00029 -0.00025 -3.13033 D73 -3.07052 -0.00001 0.00005 -0.00029 -0.00024 -3.07077 D74 0.01034 -0.00001 -0.00001 -0.00026 -0.00027 0.01007 D75 0.00721 0.00002 0.00021 0.00049 0.00071 0.00792 D76 3.13257 0.00001 0.00015 0.00031 0.00046 3.13302 D77 -3.11436 -0.00000 -0.00003 0.00003 0.00000 -3.11436 D78 0.01099 -0.00001 -0.00010 -0.00015 -0.00025 0.01075 D79 -2.97471 -0.00001 0.00004 -0.00030 -0.00025 -2.97497 D80 0.16471 -0.00001 0.00006 -0.00036 -0.00031 0.16440 D81 0.18393 0.00000 0.00012 -0.00010 0.00001 0.18394 D82 -2.95984 0.00000 0.00013 -0.00017 -0.00004 -2.95988 D83 -3.13797 -0.00000 0.00001 -0.00008 -0.00007 -3.13804 D84 0.01747 -0.00000 0.00003 -0.00012 -0.00009 0.01738 D85 0.00580 -0.00000 0.00000 -0.00002 -0.00001 0.00578 D86 -3.12195 -0.00000 0.00001 -0.00005 -0.00004 -3.12199 D87 3.13825 0.00000 -0.00002 0.00007 0.00005 3.13831 D88 -0.00127 0.00000 -0.00003 0.00011 0.00008 -0.00119 D89 -0.00546 -0.00000 -0.00001 0.00001 -0.00000 -0.00546 D90 3.13821 0.00000 -0.00002 0.00004 0.00002 3.13823 D91 -0.00208 0.00000 0.00001 0.00001 0.00003 -0.00205 D92 -3.13894 0.00000 0.00000 -0.00000 0.00000 -3.13893 D93 3.12593 0.00000 -0.00000 0.00005 0.00005 3.12598 D94 -0.01093 0.00000 -0.00001 0.00003 0.00003 -0.01090 D95 -0.00205 -0.00000 -0.00002 -0.00001 -0.00002 -0.00207 D96 -3.14151 -0.00000 -0.00003 -0.00001 -0.00004 -3.14155 D97 3.13484 -0.00000 -0.00001 0.00001 0.00000 3.13484 D98 -0.00463 -0.00000 -0.00002 0.00001 -0.00001 -0.00464 D99 0.00238 0.00000 0.00001 -0.00000 0.00001 0.00239 D100 -3.14102 0.00000 0.00001 0.00001 0.00001 -3.14100 D101 -3.14134 0.00000 0.00002 -0.00000 0.00002 -3.14132 D102 -0.00155 0.00000 0.00002 0.00001 0.00003 -0.00153 D103 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00141 D104 3.14090 -0.00000 0.00001 -0.00003 -0.00002 3.14088 D105 -3.13837 0.00000 0.00001 -0.00001 -0.00000 -3.13838 D106 0.00112 -0.00000 0.00002 -0.00005 -0.00003 0.00109 Item Value Threshold Converged? Maximum Force 0.000133 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.011299 0.000006 NO RMS Displacement 0.001989 0.000004 NO Predicted change in Energy=-4.064506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183370 5.327327 7.763850 2 9 0 -0.091010 7.411293 1.285720 3 9 0 2.999415 10.136431 4.855329 4 8 0 2.691524 5.903288 5.077059 5 1 0 1.740704 5.735292 5.026937 6 7 0 4.825865 6.199074 1.542114 7 7 0 4.812235 8.209277 2.582205 8 7 0 4.680228 7.207053 3.479207 9 7 0 1.876804 7.709329 8.781209 10 7 0 -0.082485 9.165563 15.978069 11 6 0 4.899139 7.552774 1.440208 12 6 0 4.678838 6.020668 2.841286 13 6 0 4.407822 7.488981 4.863078 14 6 0 2.903495 7.295699 5.174520 15 6 0 2.056192 8.088253 4.124967 16 6 0 1.302160 7.387702 3.179985 17 6 0 0.629720 8.097673 2.193717 18 6 0 0.635148 9.496823 2.164472 19 6 0 1.418692 10.164654 3.082464 20 6 0 2.132849 9.477862 4.024133 21 6 0 2.546807 7.824907 6.503796 22 6 0 2.192722 7.101078 7.629049 23 6 0 1.759013 5.486869 9.392558 24 6 0 1.643284 6.831489 9.767393 25 6 0 1.278566 7.310490 11.107998 26 6 0 1.220126 6.441932 12.206947 27 6 0 0.869503 6.914990 13.462380 28 6 0 0.573464 8.274550 13.633313 29 6 0 0.633562 9.153248 12.541977 30 6 0 0.984741 8.669726 11.291544 31 6 0 0.211545 8.766277 14.926303 32 1 0 5.027846 8.069947 0.499318 33 1 0 4.569220 5.081281 3.361984 34 1 0 1.275926 6.304900 3.151091 35 1 0 -0.016756 10.006653 1.455356 36 1 0 2.557369 8.902071 6.630174 37 1 0 1.595207 4.610258 10.005465 38 1 0 1.460592 5.389773 12.094340 39 1 0 0.827351 6.241372 14.311837 40 1 0 0.403760 10.204551 12.681144 41 1 0 1.034197 9.338898 10.439319 42 1 0 4.707481 8.516538 5.056997 43 1 0 4.978770 6.809186 5.500189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.175088 0.000000 3 F 5.679164 5.451533 0.000000 4 O 2.794422 4.938707 4.250113 0.000000 5 H 2.802334 4.490085 4.580811 0.966848 0.000000 6 N 6.815624 5.070589 5.460412 4.139896 4.677319 7 N 6.485831 5.134146 3.488170 4.004909 4.640217 8 N 5.303380 5.255264 3.646930 2.864939 3.633504 9 N 2.608244 7.755223 4.750118 4.200748 4.243808 10 N 9.345562 14.796711 11.582575 11.711941 11.619727 11 C 7.233012 4.994543 4.684792 4.563009 5.113079 12 C 5.562349 5.206253 4.880198 2.993640 3.673029 13 C 4.246812 5.748305 2.998777 2.346463 3.196216 14 C 3.331321 4.909500 2.860217 1.411821 1.951598 15 C 4.569503 3.623544 2.370260 2.466617 2.539589 16 C 5.102302 2.351535 3.639089 2.780775 2.516746 17 C 6.412100 1.347229 4.105627 4.168936 3.852566 18 C 7.150854 2.376751 3.638622 5.062148 4.854387 19 C 6.774942 3.617801 2.375402 4.874193 4.848084 20 C 5.587036 4.088418 1.369502 3.768070 3.894384 21 C 2.820944 5.861525 2.874969 2.397737 2.682798 22 C 1.778891 6.749036 4.190185 2.862893 2.973328 23 C 1.690628 8.535034 6.613885 4.434694 4.372721 24 C 2.562886 8.676562 6.073723 4.894854 4.866525 25 C 3.991858 9.917814 7.074117 6.352077 6.298739 26 C 4.680950 11.042279 8.417926 7.300030 7.233455 27 C 6.059717 12.224564 9.433745 8.640423 8.561973 28 C 6.762286 12.395555 9.295421 9.127899 9.048755 29 C 6.314275 11.413270 8.102375 8.397764 8.329706 30 C 5.005294 10.141864 6.901812 7.013281 6.959000 31 C 8.186282 13.711055 10.539169 10.552469 10.465307 32 H 8.269609 5.220626 5.230652 5.577502 6.062612 33 H 5.012908 5.608704 5.499901 2.672624 3.346685 34 H 4.801734 2.563636 4.533814 2.423750 2.014763 35 H 8.156821 2.601957 4.546861 6.106482 5.838611 36 H 3.768805 6.148131 2.206609 3.379773 3.642225 37 H 2.425894 9.312523 7.683378 5.211815 5.106134 38 H 4.390837 11.104966 8.792157 7.142907 7.081386 39 H 6.749104 13.110752 10.455377 9.427118 9.343430 40 H 7.150811 11.743201 8.245329 9.030882 8.963737 41 H 4.956958 9.421790 5.973198 6.580576 6.540566 42 H 4.885618 6.202387 2.362670 3.300539 4.066694 43 H 3.890286 6.620192 3.924825 2.496234 3.444167 6 7 8 9 10 6 N 0.000000 7 N 2.263381 0.000000 8 N 2.188507 1.351477 0.000000 9 N 7.961303 6.877089 6.018530 0.000000 10 N 15.533472 14.294122 13.518163 7.599619 0.000000 11 C 1.359507 1.320116 2.079654 7.940360 15.452089 12 C 1.319581 2.207924 1.347017 6.781273 14.322556 13 C 3.587119 2.425851 1.438328 4.669729 12.104413 14 C 4.253524 3.346342 2.457381 3.772717 11.363500 15 C 4.232165 3.160780 2.842373 4.675079 12.092583 16 C 4.063491 3.654169 3.396102 5.639803 12.994959 17 C 4.651548 4.202001 4.341924 6.715735 13.843987 18 C 5.368853 4.390937 4.830553 6.965491 13.836191 19 C 5.450443 3.948403 4.420681 6.222073 13.021073 20 C 4.915609 3.296600 3.455815 5.081638 12.161489 21 C 5.696993 4.545193 3.752515 2.376736 9.923324 22 C 6.693119 5.793150 4.839433 1.340614 8.896336 23 C 8.458268 7.944468 6.816176 2.308019 7.764847 24 C 8.842172 7.972921 6.993237 1.340781 6.855557 25 C 10.262783 9.272743 8.353470 2.435345 5.386218 26 C 11.260506 10.424126 9.419722 3.711226 4.830768 27 C 12.580067 11.644678 10.689747 4.853761 3.507142 28 C 12.984129 11.836318 11.005041 5.055796 2.592692 29 C 12.136702 10.842022 10.114197 4.215913 3.509929 30 C 10.766139 9.524406 8.765196 2.831946 4.832011 31 C 14.388155 13.185346 12.386942 6.453867 1.162795 32 H 2.151369 2.098648 3.121724 8.868419 16.337307 33 H 2.151106 3.232873 2.131894 6.597253 14.052947 34 H 3.898984 4.056571 3.537063 5.833670 13.212116 35 H 6.160857 5.274419 5.830556 7.907679 14.547196 36 H 6.191981 4.685129 4.160314 2.552011 9.717067 37 H 9.197271 8.854772 7.671554 3.344001 7.696587 38 H 11.105382 10.472049 9.374918 4.065760 5.632143 39 H 13.381171 12.543373 11.537898 5.817567 3.486405 40 H 12.636331 11.198408 10.580587 4.858547 3.490794 41 H 10.168359 8.791124 8.141344 2.472814 5.652855 42 H 4.211776 2.495992 2.050589 4.747008 11.942982 43 H 4.007740 3.240774 2.081297 4.604080 11.872437 11 12 13 14 15 11 C 0.000000 12 C 2.087798 0.000000 13 C 3.458539 2.513371 0.000000 14 C 4.241906 3.197112 1.548339 0.000000 15 C 3.946772 3.577851 2.536552 1.564489 0.000000 16 C 3.999041 3.658614 3.533864 2.559475 1.397257 17 C 4.369511 4.596592 4.665839 3.833850 2.400966 18 C 4.741888 5.375235 5.054401 4.364715 2.801245 19 C 4.651067 5.278195 4.389158 3.848668 2.409286 20 C 4.246763 4.453469 3.136078 2.584400 1.395370 21 C 5.589941 4.605955 2.503634 1.474538 2.443130 22 C 6.769821 5.501885 3.564791 2.562770 3.643041 23 C 8.795920 7.192321 5.616122 4.730069 5.882434 24 C 8.970109 7.605458 5.668093 4.785197 5.795423 25 C 10.326345 9.031280 6.987355 6.151973 7.069112 26 C 11.432049 9.992785 8.074040 7.281324 8.290222 27 C 12.695564 11.318944 9.316500 8.542289 9.485361 28 C 12.957786 11.764435 9.603981 8.828271 9.625063 29 C 12.000247 10.967257 8.716669 7.929849 8.602567 30 C 10.659217 9.595349 7.378132 6.556489 7.269522 31 C 14.329022 13.173562 10.977647 10.222841 10.978675 32 H 1.081346 3.131480 4.445712 5.193250 4.687899 33 H 3.148070 1.079625 2.841892 3.311129 3.992409 34 H 4.196663 3.428787 3.760548 2.779376 2.176602 35 H 5.494340 6.313278 6.126021 5.450625 3.886411 36 H 5.851515 5.211409 2.922949 2.195259 2.681332 37 H 9.640435 7.926128 6.530084 5.679898 6.847570 38 H 11.402311 9.817033 8.086037 7.321095 8.434894 39 H 13.563851 12.101909 10.181127 9.429345 10.425610 40 H 12.393506 11.515380 9.193966 8.429680 8.967576 41 H 9.955502 9.056720 6.774807 5.948702 6.517640 42 H 3.747897 3.337599 1.087784 2.181427 2.842787 43 H 4.128281 2.789531 1.092709 2.156274 3.474005 16 17 18 19 20 16 C 0.000000 17 C 1.388870 0.000000 18 C 2.434043 1.399466 0.000000 19 C 2.781107 2.384274 1.379365 0.000000 20 C 2.402374 2.741304 2.387846 1.366910 0.000000 21 C 3.576033 4.725083 5.027870 4.295646 3.008713 22 C 4.546364 5.742736 6.166622 5.536791 4.318345 23 C 6.512905 7.740472 8.341944 7.862238 6.699833 24 C 6.619644 7.745393 8.119406 7.473200 6.342555 25 C 7.928423 8.972461 9.229339 8.519101 7.457107 26 C 9.076742 10.166358 10.513128 9.856687 8.775441 27 C 10.302344 11.333094 11.591528 10.890574 9.861281 28 C 10.516157 11.441102 11.533953 10.752085 9.808974 29 C 9.550448 10.401959 10.383191 9.545772 8.654877 30 C 8.218377 9.122705 9.171137 8.355365 7.401790 31 C 11.877117 12.756985 12.789741 11.987043 11.093019 32 H 4.640278 4.713308 4.909634 4.907793 4.773632 33 H 4.003296 5.097365 6.033901 5.987039 5.069938 34 H 1.083505 2.132647 3.401821 3.863003 3.400619 35 H 3.401880 2.146465 1.089840 2.175535 3.391023 36 H 3.971482 4.903574 4.898077 3.934075 2.702443 37 H 7.374771 8.609160 9.288778 8.877523 7.730392 38 H 9.136878 10.297835 10.777361 10.198782 9.071529 39 H 11.200787 12.261066 12.577495 11.909687 10.863519 40 H 9.950567 10.699352 10.542999 9.652272 8.857859 41 H 7.521762 8.348306 8.285969 7.413031 6.510066 42 H 4.048908 5.000196 5.090339 4.175069 2.935930 43 H 4.385828 5.613127 6.100611 5.456988 4.171312 21 22 23 24 25 21 C 0.000000 22 C 1.384015 0.000000 23 C 3.798945 2.429761 0.000000 24 C 3.529065 2.224202 1.400678 0.000000 25 C 4.803304 3.603140 2.549344 1.469585 0.000000 26 C 6.016529 4.726263 3.020485 2.506439 1.401962 27 C 7.215483 5.984421 4.403886 3.776061 2.422163 28 C 7.411226 6.328524 5.211592 4.262895 2.793528 29 C 6.471833 5.547904 4.962642 3.756117 2.422413 30 C 5.106496 4.163381 3.786321 2.477060 1.402692 31 C 8.790805 7.742601 6.616004 5.692770 4.223424 32 H 6.501490 7.733674 9.820758 9.944158 11.277321 33 H 4.635582 5.285373 6.665552 7.256280 8.706234 34 H 3.894379 4.639668 6.313355 6.647383 8.020198 35 H 6.067834 7.172073 9.304889 9.051373 10.105476 36 H 1.084604 2.091482 4.464498 3.868464 4.921319 37 H 4.847803 3.494075 1.082097 2.234470 2.933785 38 H 6.193861 4.837706 2.719946 2.743465 2.166832 39 H 8.150436 6.874808 5.063258 4.654670 3.407520 40 H 6.958088 6.193189 5.908302 4.626436 3.408176 41 H 4.479788 3.774604 4.056994 2.666378 2.149718 42 H 2.690742 3.865617 6.055530 5.866560 7.058798 43 H 2.820170 3.518425 5.221675 5.416179 6.737235 26 27 28 29 30 26 C 0.000000 27 C 1.386663 0.000000 28 C 2.410639 1.401877 0.000000 29 C 2.794196 2.431586 1.402404 0.000000 30 C 2.420006 2.793727 2.410227 1.385894 0.000000 31 C 3.716815 2.450152 1.429897 2.452113 3.717342 32 H 12.418444 13.662604 13.870300 12.865027 11.540303 33 H 9.555164 10.911847 11.474460 10.786222 9.412935 34 H 9.057064 10.337315 10.688776 9.834350 8.481991 35 H 11.394464 12.430304 12.314673 11.138419 9.977022 36 H 6.240264 7.312758 7.305725 6.222021 4.924989 37 H 2.888293 4.217665 5.256641 5.291258 4.301854 38 H 1.085147 2.132419 3.387827 3.879189 3.410133 39 H 2.150595 1.084949 2.158394 3.413060 3.878639 40 H 3.879255 3.412984 2.158780 1.085088 2.150399 41 H 3.398748 3.878319 3.398045 2.148521 1.084677 42 H 8.221157 9.377927 9.523752 8.545592 7.263046 43 H 7.696939 8.960679 9.364919 8.600130 7.276927 31 32 33 34 35 31 C 0.000000 32 H 15.225622 0.000000 33 H 12.895814 4.163811 0.000000 34 H 12.076709 4.921809 3.519589 0.000000 35 H 13.529858 5.487518 6.994690 4.271945 0.000000 36 H 8.622476 6.662063 5.415445 4.526744 5.884297 37 H 6.587994 10.682663 7.294001 7.067969 10.238352 38 H 4.580494 12.423895 9.274307 8.991844 11.691284 39 H 2.670567 14.552441 11.629561 11.169937 13.423075 40 H 2.673260 13.203621 11.421283 10.333918 11.235404 41 H 4.597573 10.787173 8.984006 7.898218 9.069840 42 H 10.847996 4.590699 3.833168 4.505485 6.124595 43 H 10.742824 5.157581 2.779444 4.414025 7.179118 36 37 38 39 40 36 H 0.000000 37 H 5.544187 0.000000 38 H 6.587585 2.233643 0.000000 39 H 8.311452 4.668509 2.458355 0.000000 40 H 6.553528 6.314659 4.964205 4.306434 0.000000 41 H 4.125586 4.781527 4.303080 4.963250 2.484469 42 H 2.691933 7.030833 8.357221 10.289988 8.916223 43 H 3.394144 6.048247 7.607571 9.757143 9.166534 41 42 43 41 H 0.000000 42 H 6.568005 0.000000 43 H 6.808385 1.784676 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): 0.3397368 0.0578732 0.0550242 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 2815.7259746790 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.6811383484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000413 0.000259 -0.000205 Rot= 1.000000 -0.000007 -0.000010 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3288 235. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404135 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024325 0.000015418 0.000020409 2 9 -0.000000019 -0.000008663 -0.000014419 3 9 -0.000012735 0.000004118 -0.000006961 4 8 0.000007074 0.000026071 0.000000286 5 1 0.000000494 0.000006216 -0.000012499 6 7 -0.000012329 0.000015620 -0.000017873 7 7 -0.000023940 -0.000016464 -0.000016005 8 7 0.000020291 -0.000013731 0.000001980 9 7 -0.000001213 0.000004354 0.000007240 10 7 -0.000019252 -0.000004215 -0.000004159 11 6 0.000027100 0.000023465 -0.000020294 12 6 -0.000011684 0.000004777 0.000040025 13 6 -0.000008077 -0.000017648 0.000012136 14 6 -0.000028246 0.000014691 -0.000002702 15 6 0.000014291 -0.000034309 0.000002732 16 6 0.000014553 0.000010416 0.000007017 17 6 -0.000011283 0.000025961 0.000011993 18 6 0.000004132 -0.000031986 -0.000000478 19 6 -0.000005785 0.000029277 0.000001855 20 6 0.000008189 -0.000005456 0.000003964 21 6 0.000005161 -0.000017758 -0.000008407 22 6 0.000016340 -0.000014486 -0.000008594 23 6 0.000025608 -0.000002673 -0.000022715 24 6 -0.000021535 0.000008239 0.000022093 25 6 -0.000001220 0.000007511 -0.000003762 26 6 0.000007213 -0.000000318 -0.000018261 27 6 -0.000007527 0.000015022 0.000011891 28 6 -0.000012189 -0.000014350 -0.000015193 29 6 -0.000006703 0.000003855 0.000015232 30 6 0.000012190 -0.000023322 -0.000012335 31 6 0.000037927 0.000009322 0.000017962 32 1 0.000000949 0.000002089 -0.000006847 33 1 0.000001078 -0.000001382 0.000007412 34 1 -0.000007252 -0.000005545 0.000006156 35 1 -0.000004421 -0.000001339 0.000000215 36 1 0.000000857 0.000000921 0.000002407 37 1 0.000003382 -0.000006491 0.000002220 38 1 0.000000389 -0.000002913 -0.000000490 39 1 0.000000396 -0.000000265 0.000000041 40 1 -0.000000147 -0.000002240 0.000000748 41 1 -0.000000191 0.000001932 -0.000002245 42 1 0.000001844 -0.000002580 -0.000002482 43 1 0.000010617 -0.000001143 0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040025 RMS 0.000013474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037079 RMS 0.000008919 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -3.80D-07 DEPred=-4.06D-07 R= 9.35D-01 Trust test= 9.35D-01 RLast= 6.77D-03 DXMaxT set to 3.86D-01 ITU= 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00459 0.00820 0.00946 0.01157 0.01180 Eigenvalues --- 0.01273 0.01492 0.01574 0.01669 0.01784 Eigenvalues --- 0.01797 0.01833 0.01982 0.02020 0.02055 Eigenvalues --- 0.02064 0.02077 0.02114 0.02123 0.02132 Eigenvalues --- 0.02151 0.02166 0.02167 0.02189 0.02197 Eigenvalues --- 0.02200 0.02205 0.02241 0.02273 0.02319 Eigenvalues --- 0.02444 0.02466 0.02506 0.02573 0.03104 Eigenvalues --- 0.03407 0.05427 0.05512 0.06751 0.07281 Eigenvalues --- 0.07931 0.08335 0.09219 0.12549 0.13323 Eigenvalues --- 0.15699 0.15852 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16017 0.16113 Eigenvalues --- 0.16304 0.17322 0.21698 0.22025 0.22099 Eigenvalues --- 0.22787 0.22889 0.23148 0.23561 0.23674 Eigenvalues --- 0.23904 0.23971 0.24662 0.24878 0.24958 Eigenvalues --- 0.25013 0.25046 0.25403 0.25893 0.25973 Eigenvalues --- 0.26844 0.28145 0.29268 0.33102 0.34189 Eigenvalues --- 0.34399 0.34704 0.34889 0.35088 0.35247 Eigenvalues --- 0.35292 0.35309 0.35379 0.35514 0.35674 Eigenvalues --- 0.35735 0.35827 0.35997 0.36170 0.37406 Eigenvalues --- 0.40206 0.40865 0.41079 0.41558 0.42303 Eigenvalues --- 0.43469 0.43638 0.44306 0.45304 0.45427 Eigenvalues --- 0.46382 0.46518 0.46630 0.46972 0.48015 Eigenvalues --- 0.48678 0.49636 0.51345 0.52091 0.52306 Eigenvalues --- 0.53106 0.53879 0.54182 0.55730 0.56373 Eigenvalues --- 0.59935 0.65801 1.26123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.73069807D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06630 -0.01794 0.00941 -0.03342 -0.01614 RFO-DIIS coefs: -0.00237 -0.00586 Iteration 1 RMS(Cart)= 0.00067642 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36162 -0.00001 0.00005 -0.00011 -0.00005 3.36156 R2 3.19482 -0.00002 0.00003 -0.00014 -0.00011 3.19471 R3 2.54589 0.00001 -0.00004 0.00008 0.00005 2.54594 R4 2.58798 -0.00001 -0.00001 0.00003 0.00001 2.58800 R5 1.82708 -0.00000 0.00000 -0.00005 -0.00005 1.82702 R6 2.66796 -0.00003 0.00008 -0.00009 -0.00001 2.66795 R7 2.56910 0.00000 0.00000 0.00001 0.00002 2.56911 R8 2.49365 0.00004 -0.00003 0.00010 0.00007 2.49372 R9 2.55392 0.00002 0.00000 0.00002 0.00002 2.55394 R10 2.49466 -0.00000 -0.00001 0.00001 0.00000 2.49466 R11 2.54549 -0.00002 0.00002 -0.00007 -0.00005 2.54544 R12 2.71805 0.00001 -0.00001 0.00006 0.00005 2.71810 R13 2.53339 0.00001 -0.00001 0.00007 0.00006 2.53345 R14 2.53371 0.00000 0.00000 0.00001 0.00001 2.53372 R15 2.19736 -0.00000 0.00000 0.00001 0.00001 2.19737 R16 2.04345 0.00001 -0.00000 0.00002 0.00001 2.04346 R17 2.04020 0.00001 -0.00000 0.00000 -0.00000 2.04020 R18 2.92594 0.00001 -0.00001 0.00004 0.00003 2.92597 R19 2.05561 -0.00000 0.00000 -0.00001 -0.00001 2.05560 R20 2.06492 0.00001 -0.00001 0.00002 0.00001 2.06493 R21 2.95646 -0.00002 -0.00003 -0.00013 -0.00016 2.95630 R22 2.78647 -0.00000 0.00002 -0.00007 -0.00005 2.78643 R23 2.64043 -0.00001 -0.00000 -0.00003 -0.00003 2.64040 R24 2.63687 0.00001 0.00002 -0.00001 0.00002 2.63689 R25 2.62458 0.00000 0.00001 -0.00001 0.00000 2.62459 R26 2.04753 0.00001 0.00000 0.00000 0.00001 2.04754 R27 2.64461 -0.00002 0.00003 -0.00007 -0.00004 2.64457 R28 2.60662 0.00001 -0.00003 0.00011 0.00008 2.60670 R29 2.05950 0.00000 -0.00000 0.00000 0.00000 2.05950 R30 2.58309 0.00001 -0.00004 0.00007 0.00004 2.58312 R31 2.61541 0.00001 -0.00000 -0.00001 -0.00001 2.61540 R32 2.04960 0.00000 -0.00000 0.00001 0.00001 2.04961 R33 2.64690 0.00001 -0.00002 0.00007 0.00005 2.64695 R34 2.04487 0.00001 -0.00000 0.00002 0.00001 2.04488 R35 2.77711 -0.00001 0.00001 -0.00004 -0.00003 2.77709 R36 2.64932 -0.00001 0.00000 -0.00001 -0.00001 2.64931 R37 2.65070 -0.00002 0.00001 -0.00005 -0.00004 2.65066 R38 2.62041 0.00001 -0.00001 0.00006 0.00005 2.62046 R39 2.05063 0.00000 -0.00000 -0.00001 -0.00001 2.05062 R40 2.64916 -0.00001 0.00001 -0.00003 -0.00003 2.64914 R41 2.05026 -0.00000 0.00000 -0.00001 -0.00001 2.05024 R42 2.65016 -0.00000 0.00000 -0.00001 -0.00000 2.65016 R43 2.70211 0.00001 -0.00001 0.00002 0.00001 2.70213 R44 2.61896 0.00001 -0.00001 0.00005 0.00004 2.61900 R45 2.05052 -0.00000 0.00000 -0.00002 -0.00002 2.05050 R46 2.04974 0.00000 -0.00000 0.00001 0.00001 2.04975 A1 1.55102 0.00001 -0.00002 0.00005 0.00003 1.55105 A2 1.89927 -0.00001 -0.00002 -0.00001 -0.00003 1.89924 A3 1.78690 0.00001 -0.00001 0.00004 0.00003 1.78693 A4 1.78422 0.00002 -0.00002 0.00009 0.00007 1.78429 A5 1.91657 -0.00000 0.00000 -0.00003 -0.00003 1.91654 A6 2.10800 0.00001 -0.00003 0.00010 0.00007 2.10806 A7 2.24989 -0.00001 0.00002 -0.00008 -0.00005 2.24984 A8 1.95640 0.00000 0.00000 0.00001 0.00002 1.95642 A9 2.01174 -0.00002 0.00002 -0.00009 -0.00007 2.01167 A10 2.15060 0.00001 -0.00001 0.00003 0.00002 2.15063 A11 2.12081 0.00001 -0.00001 0.00007 0.00005 2.12086 A12 1.92524 -0.00001 0.00001 -0.00001 -0.00000 1.92524 A13 2.21904 0.00001 -0.00000 0.00007 0.00006 2.21910 A14 2.13891 -0.00000 -0.00000 -0.00006 -0.00006 2.13885 A15 1.93165 -0.00000 -0.00001 0.00004 0.00003 1.93168 A16 1.88022 -0.00000 0.00003 -0.00011 -0.00009 1.88013 A17 1.91780 -0.00000 -0.00001 0.00003 0.00002 1.91782 A18 1.92806 0.00000 0.00001 0.00003 0.00005 1.92810 A19 1.88885 0.00001 -0.00003 0.00006 0.00003 1.88888 A20 1.91749 -0.00000 0.00000 -0.00005 -0.00005 1.91745 A21 1.82875 -0.00001 -0.00003 -0.00003 -0.00006 1.82869 A22 1.95196 -0.00002 0.00001 -0.00010 -0.00010 1.95186 A23 1.96046 0.00001 -0.00005 -0.00002 -0.00007 1.96039 A24 1.90499 0.00002 0.00002 0.00008 0.00011 1.90510 A25 1.95148 -0.00001 0.00003 -0.00006 -0.00003 1.95145 A26 1.86706 0.00001 0.00002 0.00012 0.00014 1.86720 A27 2.08517 -0.00003 0.00003 -0.00007 -0.00004 2.08513 A28 2.12143 0.00003 -0.00003 0.00016 0.00013 2.12155 A29 2.07154 -0.00001 -0.00001 -0.00005 -0.00005 2.07149 A30 2.07744 0.00001 0.00002 0.00002 0.00004 2.07749 A31 2.13194 -0.00000 0.00001 -0.00001 -0.00000 2.13194 A32 2.07167 -0.00000 -0.00004 0.00001 -0.00003 2.07165 A33 2.06824 -0.00000 0.00000 -0.00002 -0.00001 2.06823 A34 2.09134 0.00000 0.00001 0.00004 0.00005 2.09139 A35 2.12237 0.00000 -0.00001 -0.00002 -0.00003 2.12234 A36 2.06275 0.00001 -0.00004 0.00012 0.00008 2.06282 A37 2.07028 -0.00001 0.00002 -0.00010 -0.00008 2.07020 A38 2.14876 -0.00000 0.00002 -0.00002 -0.00000 2.14876 A39 2.10831 -0.00001 0.00008 -0.00021 -0.00013 2.10817 A40 2.05986 0.00001 0.00001 -0.00004 -0.00002 2.05984 A41 2.10261 -0.00001 0.00003 -0.00008 -0.00005 2.10255 A42 2.11934 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-0.00001 2.07231 A61 2.08821 0.00000 0.00000 -0.00001 -0.00000 2.08821 A62 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A63 2.09262 -0.00000 -0.00000 0.00001 0.00001 2.09263 A64 2.09869 -0.00000 -0.00001 0.00002 0.00001 2.09871 A65 2.09118 0.00000 -0.00000 -0.00000 -0.00001 2.09118 A66 2.09331 0.00000 0.00001 -0.00001 -0.00001 2.09330 A67 2.08792 -0.00000 0.00000 -0.00002 -0.00002 2.08791 A68 2.09229 -0.00000 -0.00000 0.00002 0.00001 2.09230 A69 2.10297 0.00000 -0.00000 0.00001 0.00000 2.10298 A70 2.10508 0.00000 0.00000 0.00001 0.00001 2.10509 A71 2.07768 -0.00000 -0.00001 0.00001 0.00001 2.07769 A72 2.10042 -0.00000 0.00001 -0.00002 -0.00002 2.10041 A73 3.14100 0.00000 0.00006 -0.00004 0.00002 3.14103 A74 3.14183 -0.00004 0.00010 -0.00156 -0.00146 3.14037 D1 -0.00672 -0.00001 -0.00004 -0.00012 -0.00016 -0.00687 D2 3.07869 -0.00000 -0.00002 0.00010 0.00008 3.07877 D3 -0.00059 0.00001 0.00003 0.00016 0.00019 -0.00040 D4 3.12330 0.00000 -0.00002 0.00012 0.00010 3.12340 D5 -2.88150 0.00000 0.00032 0.00050 0.00082 -2.88068 D6 -0.82006 0.00001 0.00034 0.00053 0.00086 -0.81919 D7 1.27964 0.00001 0.00033 0.00060 0.00093 1.28057 D8 0.00404 -0.00001 -0.00002 -0.00027 -0.00029 0.00374 D9 3.13682 -0.00000 0.00001 0.00002 0.00003 3.13685 D10 -0.01169 0.00000 0.00002 0.00009 0.00011 -0.01158 D11 3.12925 0.00000 -0.00001 0.00015 0.00014 3.12939 D12 -0.01217 -0.00001 -0.00000 -0.00025 -0.00025 -0.01242 D13 -3.02425 -0.00000 0.00001 -0.00017 -0.00016 -3.02441 D14 0.00502 0.00001 0.00002 0.00033 0.00034 0.00536 D15 -3.12793 0.00000 -0.00001 0.00004 0.00003 -3.12790 D16 0.01584 0.00000 -0.00001 0.00010 0.00009 0.01593 D17 -3.12514 0.00000 0.00001 0.00005 0.00006 -3.12508 D18 3.01435 0.00000 -0.00003 0.00003 -0.00000 3.01434 D19 -0.12663 -0.00000 -0.00001 -0.00003 -0.00004 -0.12667 D20 1.74624 -0.00000 0.00008 0.00005 0.00012 1.74636 D21 -0.36330 -0.00000 0.00005 0.00006 0.00010 -0.36320 D22 -2.45188 0.00000 0.00003 0.00016 0.00020 -2.45169 D23 -1.23856 0.00000 0.00010 0.00014 0.00024 -1.23833 D24 2.93508 0.00000 0.00007 0.00014 0.00022 2.93530 D25 0.84650 0.00001 0.00005 0.00025 0.00031 0.84681 D26 0.01241 0.00000 0.00004 0.00004 0.00008 0.01249 D27 -3.07574 -0.00000 0.00002 -0.00016 -0.00015 -3.07589 D28 -0.01315 0.00000 -0.00002 0.00009 0.00007 -0.01308 D29 -3.13919 -0.00000 -0.00003 0.00000 -0.00002 -3.13921 D30 1.20762 -0.00001 -0.00028 0.00009 -0.00019 1.20744 D31 -0.88547 0.00001 -0.00028 0.00018 -0.00009 -0.88556 D32 -2.94764 -0.00000 -0.00034 0.00002 -0.00032 -2.94796 D33 -2.99466 -0.00001 -0.00024 -0.00000 -0.00024 -2.99491 D34 1.19543 0.00001 -0.00024 0.00009 -0.00015 1.19528 D35 -0.86674 -0.00000 -0.00030 -0.00008 -0.00038 -0.86711 D36 -0.89479 -0.00001 -0.00024 -0.00001 -0.00025 -0.89504 D37 -2.98788 0.00001 -0.00025 0.00009 -0.00016 -2.98804 D38 1.23314 -0.00000 -0.00030 -0.00008 -0.00039 1.23275 D39 -0.08488 0.00000 -0.00012 0.00016 0.00004 -0.08484 D40 -3.11721 0.00000 -0.00007 -0.00024 -0.00031 -3.11752 D41 1.93049 -0.00000 -0.00014 0.00012 -0.00002 1.93047 D42 -1.10183 -0.00001 -0.00009 -0.00028 -0.00037 -1.10221 D43 -2.23831 0.00000 -0.00008 0.00017 0.00009 -2.23821 D44 1.01256 -0.00000 -0.00002 -0.00024 -0.00026 1.01230 D45 0.13122 0.00000 0.00001 -0.00030 -0.00029 0.13093 D46 -3.00916 -0.00000 0.00001 -0.00033 -0.00032 -3.00948 D47 -1.91914 0.00001 0.00006 -0.00021 -0.00015 -1.91929 D48 1.22367 0.00001 0.00006 -0.00024 -0.00018 1.22349 D49 2.27938 -0.00001 -0.00000 -0.00036 -0.00036 2.27902 D50 -0.86100 -0.00001 0.00000 -0.00039 -0.00038 -0.86139 D51 -3.06216 -0.00000 0.00004 -0.00033 -0.00029 -3.06246 D52 0.00835 -0.00000 -0.00004 0.00004 -0.00000 0.00835 D53 -0.02671 0.00000 -0.00002 0.00007 0.00006 -0.02665 D54 3.04380 0.00001 -0.00009 0.00044 0.00035 3.04415 D55 0.02499 -0.00000 0.00003 0.00011 0.00014 0.02512 D56 3.11047 0.00000 -0.00005 0.00047 0.00043 3.11090 D57 -3.00816 -0.00000 0.00007 -0.00029 -0.00021 -3.00838 D58 0.07732 0.00000 0.00000 0.00007 0.00008 0.07740 D59 3.13831 -0.00001 0.00003 -0.00018 -0.00015 3.13816 D60 -0.05670 -0.00000 0.00001 -0.00009 -0.00009 -0.05679 D61 0.06532 -0.00001 0.00010 -0.00054 -0.00043 0.06489 D62 -3.12969 -0.00000 0.00008 -0.00045 -0.00037 -3.13006 D63 -3.10563 0.00000 -0.00002 0.00007 0.00005 -3.10558 D64 0.09094 0.00000 -0.00001 0.00015 0.00014 0.09107 D65 0.09007 -0.00000 0.00001 -0.00002 -0.00001 0.09006 D66 -2.99655 0.00000 0.00002 0.00006 0.00008 -2.99647 D67 -0.03933 0.00000 -0.00002 0.00017 0.00014 -0.03919 D68 3.04464 0.00000 -0.00003 0.00008 0.00005 3.04469 D69 3.04024 0.00000 -0.00006 0.00017 0.00012 3.04036 D70 -0.04388 -0.00000 0.00002 -0.00020 -0.00018 -0.04407 D71 0.07202 -0.00001 -0.00006 -0.00033 -0.00039 0.07163 D72 -3.13033 -0.00000 -0.00004 -0.00010 -0.00014 -3.13047 D73 -3.07077 -0.00001 -0.00006 -0.00030 -0.00036 -3.07113 D74 0.01007 -0.00000 -0.00004 -0.00007 -0.00011 0.00996 D75 0.00792 -0.00001 -0.00002 -0.00018 -0.00019 0.00773 D76 3.13302 -0.00001 -0.00001 -0.00009 -0.00009 3.13293 D77 -3.11436 -0.00000 0.00004 -0.00014 -0.00010 -3.11445 D78 0.01075 0.00000 0.00005 -0.00005 0.00000 0.01075 D79 -2.97497 -0.00000 -0.00004 -0.00019 -0.00024 -2.97520 D80 0.16440 -0.00000 -0.00004 -0.00024 -0.00028 0.16413 D81 0.18394 -0.00000 -0.00005 -0.00029 -0.00034 0.18360 D82 -2.95988 -0.00000 -0.00005 -0.00033 -0.00038 -2.96026 D83 -3.13804 -0.00000 0.00001 -0.00005 -0.00004 -3.13808 D84 0.01738 -0.00000 0.00001 -0.00009 -0.00008 0.01730 D85 0.00578 0.00000 0.00000 -0.00000 -0.00000 0.00578 D86 -3.12199 -0.00000 0.00000 -0.00005 -0.00004 -3.12203 D87 3.13831 0.00000 -0.00000 0.00004 0.00004 3.13835 D88 -0.00119 0.00000 -0.00001 0.00006 0.00005 -0.00113 D89 -0.00546 0.00000 0.00000 0.00000 0.00000 -0.00546 D90 3.13823 0.00000 -0.00000 0.00002 0.00002 3.13825 D91 -0.00205 -0.00000 0.00000 -0.00003 -0.00003 -0.00208 D92 -3.13893 0.00000 -0.00000 0.00001 0.00000 -3.13893 D93 3.12598 -0.00000 -0.00000 0.00001 0.00001 3.12599 D94 -0.01090 0.00000 -0.00001 0.00005 0.00004 -0.01086 D95 -0.00207 0.00000 -0.00000 0.00006 0.00006 -0.00201 D96 -3.14155 0.00000 -0.00001 0.00011 0.00010 -3.14144 D97 3.13484 0.00000 -0.00000 0.00003 0.00003 3.13486 D98 -0.00464 0.00000 -0.00000 0.00008 0.00007 -0.00457 D99 0.00239 -0.00000 0.00001 -0.00006 -0.00006 0.00233 D100 -3.14100 -0.00000 0.00000 -0.00001 -0.00001 -3.14101 D101 -3.14132 -0.00000 0.00001 -0.00011 -0.00010 -3.14142 D102 -0.00153 -0.00000 0.00001 -0.00006 -0.00005 -0.00158 D103 0.00141 0.00000 -0.00000 0.00003 0.00003 0.00143 D104 3.14088 0.00000 -0.00000 0.00001 0.00001 3.14089 D105 -3.13838 -0.00000 -0.00000 -0.00002 -0.00002 -3.13840 D106 0.00109 -0.00000 0.00000 -0.00004 -0.00003 0.00106 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003178 0.000006 NO RMS Displacement 0.000676 0.000004 NO Predicted change in Energy=-8.651324D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182558 5.327605 7.763440 2 9 0 -0.091068 7.410474 1.285935 3 9 0 2.998585 10.136963 4.855212 4 8 0 2.691804 5.903671 5.077079 5 1 0 1.741055 5.735665 5.026178 6 7 0 4.826276 6.198735 1.542421 7 7 0 4.812715 8.209154 2.582000 8 7 0 4.680549 7.207180 3.479274 9 7 0 1.876970 7.709532 8.781215 10 7 0 -0.082835 9.165150 15.978090 11 6 0 4.899926 7.552397 1.440172 12 6 0 4.679053 6.020664 2.841655 13 6 0 4.407991 7.489418 4.863079 14 6 0 2.903642 7.296101 5.174481 15 6 0 2.056253 8.088358 4.124899 16 6 0 1.302312 7.387539 3.180068 17 6 0 0.629427 8.097210 2.193885 18 6 0 0.634258 9.496340 2.164670 19 6 0 1.417622 10.164599 3.082569 20 6 0 2.132298 9.478008 4.024019 21 6 0 2.546964 7.825215 6.503771 22 6 0 2.192718 7.101346 7.628937 23 6 0 1.758411 5.487012 9.392157 24 6 0 1.643069 6.831622 9.767255 25 6 0 1.278503 7.310508 11.107926 26 6 0 1.219415 6.441730 12.206659 27 6 0 0.868984 6.914732 13.462194 28 6 0 0.573840 8.274437 13.633412 29 6 0 0.634559 9.153347 12.542284 30 6 0 0.985537 8.669869 11.291757 31 6 0 0.212249 8.766125 14.926517 32 1 0 5.028853 8.069317 0.499165 33 1 0 4.569244 5.081452 3.362629 34 1 0 1.276247 6.304723 3.151357 35 1 0 -0.018038 10.005836 1.455674 36 1 0 2.557696 8.902369 6.630263 37 1 0 1.594352 4.610324 10.004898 38 1 0 1.459175 5.389437 12.093833 39 1 0 0.826330 6.240949 14.311486 40 1 0 0.405442 10.204763 12.681671 41 1 0 1.035479 9.339211 10.439690 42 1 0 4.707595 8.517040 5.056698 43 1 0 4.978984 6.809875 5.500427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173966 0.000000 3 F 5.679226 5.451554 0.000000 4 O 2.794230 4.938381 4.250189 0.000000 5 H 2.802507 4.488995 4.580615 0.966820 0.000000 6 N 6.815365 5.070934 5.461198 4.139667 4.676493 7 N 6.486014 5.134663 3.489271 4.004864 4.639746 8 N 5.303474 5.255510 3.647717 2.864825 3.633027 9 N 2.608223 7.755116 4.750151 4.200680 4.244400 10 N 9.345545 14.796566 11.582658 11.711870 11.620341 11 C 7.233085 4.995393 4.685892 4.563025 5.112575 12 C 5.562085 5.206332 4.880810 2.993320 3.672219 13 C 4.247126 5.748367 2.999331 2.346420 3.196060 14 C 3.331313 4.909395 2.860322 1.411817 1.951554 15 C 4.569102 3.623566 2.370259 2.466461 2.539059 16 C 5.101516 2.351547 3.639064 2.780504 2.515811 17 C 6.411152 1.347254 4.105626 4.168671 3.851557 18 C 7.149952 2.376786 3.638606 5.061907 4.853443 19 C 6.774377 3.617906 2.375388 4.874127 4.847441 20 C 5.586738 4.088417 1.369510 3.768006 3.893909 21 C 2.820924 5.861487 2.875045 2.397658 2.683093 22 C 1.778862 6.748698 4.190220 2.862777 2.973792 23 C 1.690570 8.534114 6.613920 4.434493 4.373088 24 C 2.562887 8.676122 6.073785 4.894762 4.867087 25 C 3.991842 9.917521 7.074175 6.351986 6.299345 26 C 4.680930 11.041650 8.418073 7.299887 7.233944 27 C 6.059723 12.224105 9.433881 8.640317 8.562539 28 C 6.762274 12.395512 9.295438 9.127822 9.049433 29 C 6.314265 11.413568 8.102295 8.397734 8.330470 30 C 5.005258 10.142072 6.901727 7.013232 6.959730 31 C 8.186281 13.711136 10.539167 10.552406 10.466023 32 H 8.269708 5.221750 5.231854 5.577554 6.062127 33 H 5.012385 5.608522 5.500270 2.672108 3.345750 34 H 4.800778 2.563598 4.533832 2.423437 2.013660 35 H 8.155758 2.601931 4.546875 6.106192 5.837574 36 H 3.768787 6.148458 2.206674 3.379727 3.642527 37 H 2.425822 9.311380 7.683416 5.211579 5.106425 38 H 4.390833 11.103986 8.792407 7.142735 7.081743 39 H 6.749108 13.110087 10.455560 9.426984 9.343928 40 H 7.150790 11.743823 8.245147 9.030873 8.964557 41 H 4.956923 9.422333 5.972988 6.580574 6.541368 42 H 4.886181 6.202444 2.363359 3.300535 4.066613 43 H 3.890803 6.620279 3.925277 2.496322 3.444274 6 7 8 9 10 6 N 0.000000 7 N 2.263336 0.000000 8 N 2.188515 1.351488 0.000000 9 N 7.961222 6.877390 6.018554 0.000000 10 N 15.533432 14.294599 13.518279 7.599649 0.000000 11 C 1.359515 1.320116 2.079721 7.940647 15.452506 12 C 1.319619 2.207889 1.346989 6.781026 14.322335 13 C 3.587143 2.425931 1.438355 4.669722 12.104505 14 C 4.253540 3.346518 2.457444 3.772732 11.363553 15 C 4.232363 3.161204 2.842575 4.675139 12.092696 16 C 4.063676 3.654540 3.396253 5.639748 12.994919 17 C 4.652113 4.202745 4.342345 6.715621 13.843847 18 C 5.369768 4.392097 4.831243 6.965320 13.835985 19 C 5.451518 3.949809 4.421583 6.221970 13.020934 20 C 4.916246 3.297582 3.456442 5.081694 12.161600 21 C 5.696990 4.545473 3.752564 2.376768 9.923406 22 C 6.692983 5.793375 4.839443 1.340646 8.896391 23 C 8.457937 7.944625 6.816161 2.308008 7.764882 24 C 8.842016 7.973214 6.993285 1.340787 6.855550 25 C 10.262632 9.273059 8.353498 2.435357 5.386227 26 C 11.260305 10.424474 9.419799 3.711249 4.830793 27 C 12.579897 11.645049 10.689820 4.853793 3.507146 28 C 12.983983 11.836639 11.005027 5.055797 2.592703 29 C 12.136606 10.842312 10.114136 4.215901 3.509923 30 C 10.766027 9.524674 8.765128 2.831911 4.832022 31 C 14.388007 13.185659 12.386904 6.453868 1.162799 32 H 2.151394 2.098683 3.121801 8.868831 16.337910 33 H 2.151173 3.232828 2.131833 6.596682 14.052340 34 H 3.899053 4.056801 3.537121 5.833494 13.211897 35 H 6.161893 5.275686 5.831308 7.907441 14.546873 36 H 6.192110 4.685520 4.160397 2.552027 9.717166 37 H 9.196843 8.854878 7.671509 3.344005 7.696649 38 H 11.105163 10.472441 9.375077 4.065813 5.632162 39 H 13.380971 12.543761 11.537999 5.817601 3.486416 40 H 12.636254 11.198655 10.580461 4.858511 3.490786 41 H 10.168291 8.791350 8.141221 2.472751 5.652857 42 H 4.211742 2.495991 2.050545 4.747267 11.943411 43 H 4.007821 3.240809 2.081340 4.603851 11.872268 11 12 13 14 15 11 C 0.000000 12 C 2.087857 0.000000 13 C 3.458650 2.513338 0.000000 14 C 4.242158 3.197014 1.548357 0.000000 15 C 3.947340 3.577870 2.536594 1.564404 0.000000 16 C 3.999655 3.658585 3.533857 2.559356 1.397240 17 C 4.370591 4.596859 4.666000 3.833769 2.400984 18 C 4.743388 5.375779 5.054722 4.364644 2.801247 19 C 4.652688 5.278936 4.389660 3.848718 2.409373 20 C 4.247824 4.453894 3.136445 2.584425 1.395380 21 C 5.590250 4.605790 2.503608 1.474514 2.443168 22 C 6.770025 5.501618 3.564829 2.562752 3.642952 23 C 8.795965 7.191940 5.616266 4.730026 5.882152 24 C 8.970337 7.605181 5.668195 4.785223 5.795368 25 C 10.326600 9.030983 6.987404 6.151995 7.069130 26 C 11.432278 9.992481 8.074208 7.281352 8.290146 27 C 12.695831 11.318649 9.316631 8.542333 9.485361 28 C 12.958065 11.764109 9.603942 8.828285 9.625175 29 C 12.000553 10.966942 8.716515 7.929856 8.602777 30 C 10.659498 9.595028 7.377977 6.556479 7.269693 31 C 14.329304 13.173221 10.977568 10.222855 10.978828 32 H 1.081352 3.131549 4.445840 5.193550 4.688567 33 H 3.148137 1.079625 2.841769 3.310847 3.992200 34 H 4.197129 3.428657 3.760494 2.779258 2.176591 35 H 5.495996 6.313890 6.126378 5.450542 3.886408 36 H 5.851966 5.211327 2.922834 2.195239 2.681587 37 H 9.640392 7.925685 6.530242 5.679839 6.847223 38 H 11.402529 9.816764 8.086362 7.321153 8.434725 39 H 13.564100 12.101612 10.181324 9.429392 10.425554 40 H 12.393818 11.515048 9.193687 8.429663 8.967870 41 H 9.955801 9.056407 6.774523 5.948677 6.517914 42 H 3.747904 3.337533 1.087777 2.181471 2.842822 43 H 4.128349 2.789602 1.092714 2.156317 3.474040 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434004 1.399444 0.000000 19 C 2.781162 2.384347 1.379409 0.000000 20 C 2.402330 2.741280 2.387810 1.366929 0.000000 21 C 3.575992 4.725044 5.027812 4.295666 3.008794 22 C 4.546116 5.742423 6.166281 5.536584 4.318288 23 C 6.512302 7.739693 8.341163 7.861733 6.699608 24 C 6.619381 7.745006 8.118973 7.472923 6.342513 25 C 7.928268 8.972197 9.229016 8.518893 7.457128 26 C 9.076386 10.165842 10.512593 9.856371 8.775417 27 C 10.302109 11.332715 11.591111 10.890328 9.861313 28 C 10.516162 11.441035 11.533809 10.751975 9.809068 29 C 9.550658 10.402154 10.383281 9.545785 8.655025 30 C 8.218529 9.122830 9.171160 8.355338 7.401903 31 C 11.877197 12.757013 12.789685 11.986982 11.093143 32 H 4.641030 4.714637 4.911493 4.909701 4.774833 33 H 4.003025 5.097344 6.034108 5.987448 5.070093 34 H 1.083510 2.132636 3.401782 3.863076 3.400603 35 H 3.401814 2.146397 1.089840 2.175572 3.391009 36 H 3.971718 4.903871 4.898361 3.934352 2.702745 37 H 7.374044 8.608216 9.287848 8.876928 7.730114 38 H 9.136314 10.297062 10.776615 10.198371 9.071462 39 H 11.200433 12.260535 12.576948 11.909376 10.863521 40 H 9.950960 10.699794 10.543317 9.652403 8.858056 41 H 7.522124 8.348697 8.286231 7.413132 6.510232 42 H 4.048885 5.000341 5.090671 4.175591 2.936331 43 H 4.385850 5.613296 6.100903 5.457427 4.171611 21 22 23 24 25 21 C 0.000000 22 C 1.384008 0.000000 23 C 3.798919 2.429740 0.000000 24 C 3.529105 2.224245 1.400706 0.000000 25 C 4.803349 3.603179 2.549374 1.469570 0.000000 26 C 6.016590 4.726304 3.020500 2.506430 1.401956 27 C 7.215556 5.984478 4.403938 3.776068 2.422173 28 C 7.411262 6.328556 5.211640 4.262878 2.793526 29 C 6.471852 5.547931 4.962696 3.756100 2.422417 30 C 5.106496 4.163388 3.786343 2.477015 1.402671 31 C 8.790839 7.742636 6.616066 5.692761 4.223429 32 H 6.501895 7.733969 9.820865 9.944491 11.277709 33 H 4.635151 5.284811 6.664868 7.255675 8.705589 34 H 3.894264 4.639316 6.312584 6.646976 8.019887 35 H 6.067753 7.171659 9.303940 9.050817 10.105037 36 H 1.084608 2.091469 4.464479 3.868495 4.921363 37 H 4.847772 3.494055 1.082105 2.234506 2.933841 38 H 6.193957 4.837770 2.719949 2.743480 2.166834 39 H 8.150515 6.874864 5.063299 4.654674 3.407523 40 H 6.958076 6.193196 5.908350 4.626404 3.408170 41 H 4.479758 3.774596 4.057018 2.666334 2.149706 42 H 2.690905 3.865904 6.055986 5.866967 7.059161 43 H 2.819989 3.518350 5.221840 5.416144 6.737079 26 27 28 29 30 26 C 0.000000 27 C 1.386687 0.000000 28 C 2.410645 1.401864 0.000000 29 C 2.794203 2.431581 1.402402 0.000000 30 C 2.419990 2.793723 2.410230 1.385913 0.000000 31 C 3.716830 2.450142 1.429904 2.452112 3.717354 32 H 12.418787 13.663004 13.870748 12.865521 11.540758 33 H 9.554505 10.911189 11.473769 10.785552 9.412266 34 H 9.056517 10.336892 10.688621 9.834426 8.482013 35 H 11.393763 12.429733 12.314437 11.138471 9.976999 36 H 6.240347 7.312847 7.305756 6.222012 4.924963 37 H 2.888317 4.217742 5.256736 5.291369 4.301926 38 H 1.085142 2.132431 3.387823 3.879191 3.410116 39 H 2.150611 1.084943 2.158381 3.413051 3.878629 40 H 3.879253 3.412973 2.158779 1.085079 2.150412 41 H 3.398737 3.878318 3.398046 2.148530 1.084680 42 H 8.221695 9.378417 9.524013 8.545672 7.263129 43 H 7.696975 8.960626 9.364597 8.599630 7.276448 31 32 33 34 35 31 C 0.000000 32 H 15.226085 0.000000 33 H 12.895104 4.163893 0.000000 34 H 12.076629 4.922394 3.519213 0.000000 35 H 13.529728 5.489638 6.994941 4.271856 0.000000 36 H 8.622500 6.662653 5.415087 4.526882 5.884592 37 H 6.588112 10.682668 7.293263 7.067051 10.237216 38 H 4.580495 12.424198 9.273689 8.991056 11.690327 39 H 2.670556 14.552812 11.628900 11.169377 13.422341 40 H 2.673263 13.204147 11.420600 10.334191 11.235743 41 H 4.597581 10.787664 8.983362 7.898474 9.070107 42 H 10.848203 4.590726 3.833051 4.505422 6.124990 43 H 10.742431 5.157645 2.779481 4.414020 7.179445 36 37 38 39 40 36 H 0.000000 37 H 5.544172 0.000000 38 H 6.587719 2.233594 0.000000 39 H 8.311556 4.668565 2.458363 0.000000 40 H 6.553470 6.314773 4.964198 4.306421 0.000000 41 H 4.125495 4.781606 4.303071 4.963243 2.484473 42 H 2.691961 7.031317 8.357956 10.290575 8.916118 43 H 3.393773 6.048473 7.607871 9.757201 9.165850 41 42 43 41 H 0.000000 42 H 6.567877 0.000000 43 H 6.807723 1.784646 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): 0.3397079 0.0578729 0.0550256 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 2815.7029113660 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.6580792723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000402 -0.000271 0.000127 Rot= 1.000000 0.000005 -0.000002 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2890 1767. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2471 1737. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404137 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001456 0.000005295 0.000004035 2 9 0.000003172 0.000004771 0.000002251 3 9 -0.000000969 -0.000006699 -0.000008694 4 8 0.000027670 0.000015706 0.000011618 5 1 -0.000023433 -0.000003257 -0.000005621 6 7 0.000016042 -0.000001001 0.000007755 7 7 0.000015098 0.000016179 0.000006978 8 7 -0.000009369 0.000000802 -0.000006245 9 7 -0.000002320 -0.000004178 0.000002653 10 7 0.000035350 0.000001332 -0.000002468 11 6 -0.000028779 -0.000004996 0.000012566 12 6 -0.000004019 -0.000003430 -0.000006988 13 6 -0.000004496 0.000003074 -0.000005746 14 6 0.000000239 -0.000016054 -0.000010335 15 6 -0.000006907 0.000001409 -0.000005169 16 6 -0.000001364 -0.000005906 -0.000000318 17 6 -0.000003520 0.000011380 0.000007083 18 6 0.000004044 -0.000010787 0.000004695 19 6 -0.000010220 -0.000002419 -0.000018068 20 6 0.000006767 0.000003549 0.000017349 21 6 0.000002558 -0.000002065 0.000008678 22 6 -0.000002957 -0.000004205 0.000005021 23 6 0.000002229 0.000000152 0.000001306 24 6 0.000000691 0.000002232 -0.000008347 25 6 0.000006303 -0.000000826 -0.000003479 26 6 -0.000006273 0.000005233 0.000003247 27 6 0.000006814 0.000002151 -0.000011539 28 6 0.000029595 0.000004537 0.000001100 29 6 0.000005844 -0.000007957 -0.000000020 30 6 -0.000003962 0.000002512 0.000002945 31 6 -0.000065991 -0.000006026 0.000002833 32 1 0.000000619 0.000001095 -0.000000562 33 1 -0.000000031 -0.000004851 -0.000002121 34 1 0.000001316 -0.000001355 -0.000010396 35 1 -0.000001201 0.000004207 -0.000000776 36 1 0.000002383 0.000000886 0.000001197 37 1 0.000001775 -0.000001362 0.000001594 38 1 0.000000755 -0.000005960 -0.000000860 39 1 0.000001671 -0.000002745 0.000003017 40 1 -0.000000064 0.000002937 0.000001466 41 1 0.000000025 0.000000505 -0.000000903 42 1 -0.000003181 0.000008874 0.000005227 43 1 0.000006640 -0.000002737 -0.000005959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065991 RMS 0.000010190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058784 RMS 0.000007079 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -2.35D-08 DEPred=-8.65D-08 R= 2.72D-01 Trust test= 2.72D-01 RLast= 2.93D-03 DXMaxT set to 3.86D-01 ITU= 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00520 0.00563 0.00938 0.01158 0.01195 Eigenvalues --- 0.01265 0.01477 0.01574 0.01668 0.01791 Eigenvalues --- 0.01813 0.01829 0.01962 0.02032 0.02061 Eigenvalues --- 0.02064 0.02093 0.02113 0.02123 0.02133 Eigenvalues --- 0.02166 0.02166 0.02172 0.02196 0.02198 Eigenvalues --- 0.02201 0.02233 0.02272 0.02301 0.02376 Eigenvalues --- 0.02453 0.02491 0.02522 0.02572 0.03293 Eigenvalues --- 0.04795 0.05464 0.05535 0.06736 0.07443 Eigenvalues --- 0.07927 0.08334 0.09195 0.12620 0.13138 Eigenvalues --- 0.15753 0.15765 0.15995 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16068 0.16125 Eigenvalues --- 0.16323 0.17341 0.21621 0.22050 0.22233 Eigenvalues --- 0.22850 0.22957 0.23238 0.23557 0.23678 Eigenvalues --- 0.23955 0.24026 0.24727 0.24880 0.24969 Eigenvalues --- 0.25059 0.25097 0.25481 0.25894 0.26386 Eigenvalues --- 0.26692 0.28256 0.29104 0.33055 0.34180 Eigenvalues --- 0.34399 0.34891 0.34898 0.35192 0.35267 Eigenvalues --- 0.35304 0.35327 0.35386 0.35519 0.35712 Eigenvalues --- 0.35738 0.35883 0.36141 0.36465 0.37652 Eigenvalues --- 0.40271 0.41033 0.41543 0.41635 0.42316 Eigenvalues --- 0.43501 0.44143 0.44432 0.45274 0.45461 Eigenvalues --- 0.46379 0.46502 0.46556 0.46969 0.48092 Eigenvalues --- 0.48715 0.49616 0.51471 0.52138 0.52310 Eigenvalues --- 0.53867 0.53959 0.54730 0.55594 0.56411 Eigenvalues --- 0.59874 0.65897 1.26265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.13880776D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79229 0.59156 -0.17087 -0.17769 -0.01260 RFO-DIIS coefs: -0.01073 -0.01476 0.00281 Iteration 1 RMS(Cart)= 0.00054559 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36156 -0.00000 0.00007 -0.00008 -0.00001 3.36155 R2 3.19471 -0.00000 0.00001 -0.00004 -0.00003 3.19469 R3 2.54594 -0.00001 -0.00003 0.00004 0.00000 2.54594 R4 2.58800 -0.00001 -0.00005 0.00004 -0.00001 2.58799 R5 1.82702 0.00002 -0.00006 0.00006 0.00001 1.82703 R6 2.66795 -0.00001 0.00017 -0.00017 0.00000 2.66795 R7 2.56911 0.00000 0.00002 -0.00001 0.00001 2.56912 R8 2.49372 -0.00001 -0.00002 0.00003 0.00001 2.49373 R9 2.55394 -0.00000 0.00000 0.00000 0.00001 2.55395 R10 2.49466 -0.00000 -0.00001 0.00000 -0.00001 2.49465 R11 2.54544 0.00001 0.00001 -0.00002 -0.00001 2.54543 R12 2.71810 -0.00001 0.00001 -0.00001 -0.00001 2.71809 R13 2.53345 -0.00001 -0.00001 0.00002 0.00001 2.53346 R14 2.53372 -0.00001 0.00003 -0.00004 -0.00001 2.53371 R15 2.19737 -0.00001 0.00001 -0.00001 -0.00000 2.19737 R16 2.04346 0.00000 -0.00001 0.00002 0.00000 2.04346 R17 2.04020 0.00000 -0.00002 0.00003 0.00001 2.04020 R18 2.92597 -0.00001 -0.00003 0.00002 -0.00001 2.92596 R19 2.05560 0.00001 -0.00001 0.00001 0.00001 2.05561 R20 2.06493 0.00000 -0.00002 0.00003 0.00000 2.06494 R21 2.95630 0.00001 -0.00002 -0.00002 -0.00004 2.95626 R22 2.78643 0.00001 -0.00004 0.00004 0.00000 2.78643 R23 2.64040 0.00001 -0.00001 0.00001 -0.00000 2.64040 R24 2.63689 -0.00000 0.00003 -0.00001 0.00002 2.63691 R25 2.62459 0.00000 0.00001 -0.00001 0.00000 2.62459 R26 2.04754 0.00000 -0.00001 0.00001 0.00001 2.04754 R27 2.64457 -0.00001 0.00007 -0.00009 -0.00002 2.64455 R28 2.60670 -0.00001 -0.00002 0.00003 0.00000 2.60671 R29 2.05950 0.00000 -0.00001 0.00002 0.00000 2.05950 R30 2.58312 0.00001 -0.00006 0.00007 0.00001 2.58313 R31 2.61540 -0.00000 -0.00001 0.00000 -0.00001 2.61539 R32 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04962 R33 2.64695 -0.00000 -0.00002 0.00003 0.00001 2.64696 R34 2.04488 0.00000 -0.00001 0.00002 0.00001 2.04489 R35 2.77709 -0.00001 0.00003 -0.00004 -0.00002 2.77707 R36 2.64931 -0.00000 0.00002 -0.00002 -0.00001 2.64931 R37 2.65066 0.00000 0.00002 -0.00003 -0.00000 2.65066 R38 2.62046 -0.00001 -0.00001 0.00001 0.00000 2.62046 R39 2.05062 0.00001 -0.00002 0.00003 0.00000 2.05063 R40 2.64914 0.00000 0.00002 -0.00002 -0.00001 2.64913 R41 2.05024 0.00000 -0.00001 0.00001 0.00000 2.05025 R42 2.65016 -0.00000 0.00002 -0.00002 -0.00000 2.65015 R43 2.70213 0.00001 -0.00003 0.00004 0.00001 2.70214 R44 2.61900 -0.00000 -0.00002 0.00003 0.00001 2.61900 R45 2.05050 0.00000 -0.00001 0.00001 0.00000 2.05050 R46 2.04975 0.00000 -0.00001 0.00001 0.00000 2.04975 A1 1.55105 -0.00000 -0.00004 0.00004 0.00001 1.55106 A2 1.89924 -0.00000 0.00005 -0.00007 -0.00002 1.89922 A3 1.78693 -0.00000 -0.00004 0.00005 0.00001 1.78693 A4 1.78429 -0.00001 -0.00003 0.00002 -0.00001 1.78428 A5 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-0.00018 -0.00007 3.13809 D60 -0.05679 0.00000 -0.00001 0.00005 0.00004 -0.05675 D61 0.06489 0.00000 0.00005 -0.00014 -0.00009 0.06480 D62 -3.13006 0.00000 -0.00007 0.00009 0.00002 -3.13004 D63 -3.10558 0.00000 0.00001 0.00010 0.00011 -3.10547 D64 0.09107 0.00000 -0.00004 0.00012 0.00008 0.09115 D65 0.09006 -0.00000 0.00012 -0.00013 -0.00000 0.09006 D66 -2.99647 -0.00000 0.00008 -0.00011 -0.00003 -2.99650 D67 -0.03919 -0.00000 -0.00010 0.00009 -0.00001 -0.03920 D68 3.04469 0.00000 -0.00006 0.00008 0.00002 3.04471 D69 3.04036 -0.00000 -0.00006 -0.00002 -0.00008 3.04028 D70 -0.04407 0.00000 -0.00003 0.00002 -0.00001 -0.04408 D71 0.07163 0.00000 -0.00009 -0.00002 -0.00011 0.07152 D72 -3.13047 0.00000 -0.00013 0.00008 -0.00005 -3.13052 D73 -3.07113 0.00000 -0.00008 0.00001 -0.00007 -3.07120 D74 0.00996 0.00000 -0.00012 0.00011 -0.00001 0.00994 D75 0.00773 0.00000 0.00024 -0.00033 -0.00009 0.00764 D76 3.13293 0.00000 0.00015 -0.00017 -0.00002 3.13291 D77 -3.11445 -0.00000 0.00009 -0.00014 -0.00005 -3.11450 D78 0.01075 -0.00000 -0.00000 0.00002 0.00001 0.01076 D79 -2.97520 -0.00000 -0.00011 -0.00012 -0.00023 -2.97543 D80 0.16413 -0.00000 -0.00012 -0.00010 -0.00023 0.16390 D81 0.18360 -0.00000 -0.00002 -0.00028 -0.00030 0.18330 D82 -2.96026 -0.00000 -0.00003 -0.00027 -0.00029 -2.96055 D83 -3.13808 -0.00000 -0.00001 -0.00000 -0.00002 -3.13810 D84 0.01730 -0.00000 -0.00001 -0.00003 -0.00004 0.01726 D85 0.00578 -0.00000 -0.00001 -0.00002 -0.00002 0.00576 D86 -3.12203 -0.00000 -0.00001 -0.00004 -0.00004 -3.12207 D87 3.13835 0.00000 0.00001 0.00001 0.00002 3.13837 D88 -0.00113 -0.00000 0.00002 -0.00001 0.00001 -0.00112 D89 -0.00546 0.00000 0.00000 0.00002 0.00003 -0.00543 D90 3.13825 0.00000 0.00001 0.00000 0.00002 3.13826 D91 -0.00208 0.00000 0.00001 0.00000 0.00001 -0.00207 D92 -3.13893 -0.00000 -0.00001 -0.00001 -0.00001 -3.13894 D93 3.12599 0.00000 0.00001 0.00002 0.00004 3.12603 D94 -0.01086 -0.00000 -0.00000 0.00001 0.00001 -0.01085 D95 -0.00201 -0.00000 -0.00002 0.00000 -0.00001 -0.00202 D96 -3.14144 -0.00000 -0.00003 -0.00002 -0.00005 -3.14149 D97 3.13486 0.00000 0.00000 0.00001 0.00001 3.13488 D98 -0.00457 -0.00000 -0.00001 -0.00001 -0.00002 -0.00459 D99 0.00233 0.00000 0.00001 0.00000 0.00002 0.00235 D100 -3.14101 0.00000 0.00000 -0.00001 -0.00000 -3.14101 D101 -3.14142 0.00000 0.00003 0.00003 0.00005 -3.14137 D102 -0.00158 0.00000 0.00002 0.00002 0.00004 -0.00155 D103 0.00143 -0.00000 -0.00001 -0.00002 -0.00002 0.00141 D104 3.14089 -0.00000 -0.00002 0.00000 -0.00001 3.14088 D105 -3.13840 0.00000 0.00000 -0.00001 -0.00001 -3.13840 D106 0.00106 0.00000 -0.00001 0.00001 0.00001 0.00107 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003008 0.000006 NO RMS Displacement 0.000546 0.000004 NO Predicted change in Energy=-5.663346D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182176 5.327327 7.763596 2 9 0 -0.090565 7.409997 1.285627 3 9 0 2.998413 10.136627 4.855333 4 8 0 2.691899 5.903331 5.077151 5 1 0 1.741174 5.735319 5.025774 6 7 0 4.826093 6.199883 1.542009 7 7 0 4.812689 8.209855 2.582455 8 7 0 4.680511 7.207491 3.479295 9 7 0 1.876912 7.709338 8.781258 10 7 0 -0.081559 9.165827 15.978273 11 6 0 4.899737 7.553593 1.440334 12 6 0 4.678899 6.021250 2.841174 13 6 0 4.408015 7.489155 4.863226 14 6 0 2.903661 7.295775 5.174549 15 6 0 2.056310 8.087959 4.124913 16 6 0 1.302562 7.387119 3.179945 17 6 0 0.629670 8.096775 2.193753 18 6 0 0.634334 9.495897 2.164623 19 6 0 1.417539 10.164208 3.082622 20 6 0 2.132207 9.477631 4.024094 21 6 0 2.546943 7.824865 6.503839 22 6 0 2.192613 7.101054 7.629013 23 6 0 1.758101 5.486864 9.392302 24 6 0 1.642876 6.831509 9.767332 25 6 0 1.278372 7.310513 11.107968 26 6 0 1.218885 6.441748 12.206686 27 6 0 0.868537 6.914875 13.462200 28 6 0 0.573869 8.274682 13.633406 29 6 0 0.634990 9.153578 12.542290 30 6 0 0.985873 8.669975 11.291782 31 6 0 0.212309 8.766483 14.926481 32 1 0 5.028658 8.070909 0.499542 33 1 0 4.569081 5.081819 3.361758 34 1 0 1.276619 6.304299 3.151118 35 1 0 -0.017948 10.005353 1.455582 36 1 0 2.557750 8.902018 6.630348 37 1 0 1.593967 4.610218 10.005092 38 1 0 1.458240 5.389360 12.093872 39 1 0 0.825562 6.241098 14.311481 40 1 0 0.406238 10.205075 12.681666 41 1 0 1.036110 9.339305 10.439722 42 1 0 4.707646 8.516698 5.057247 43 1 0 4.979035 6.809345 5.500269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.174046 0.000000 3 F 5.679226 5.451522 0.000000 4 O 2.794384 4.938401 4.250171 0.000000 5 H 2.802964 4.488709 4.580526 0.966822 0.000000 6 N 6.816142 5.069875 5.460447 4.140044 4.676448 7 N 6.486354 5.134533 3.488555 4.005161 4.639757 8 N 5.303954 5.255126 3.647297 2.865058 3.632986 9 N 2.608217 7.755323 4.749988 4.200746 4.244860 10 N 9.345561 14.797191 11.582249 11.711977 11.621015 11 C 7.233605 4.994764 4.685010 4.563371 5.112536 12 C 5.562858 5.205394 4.880287 2.993604 3.672119 13 C 4.247353 5.748278 2.999358 2.346414 3.195998 14 C 3.331440 4.909393 2.860300 1.411818 1.951546 15 C 4.569129 3.623568 2.370256 2.466441 2.538853 16 C 5.101599 2.351545 3.639043 2.780517 2.515533 17 C 6.411183 1.347254 4.105600 4.168689 3.851267 18 C 7.149915 2.376781 3.638588 5.061910 4.853167 19 C 6.774334 3.617906 2.375380 4.874138 4.847230 20 C 5.586716 4.088401 1.369506 3.767998 3.893735 21 C 2.820946 5.861595 2.875003 2.397654 2.683308 22 C 1.778857 6.748843 4.190145 2.862835 2.974203 23 C 1.690555 8.534295 6.613832 4.434631 4.373624 24 C 2.562883 8.676334 6.073633 4.894871 4.867614 25 C 3.991831 9.917775 7.073960 6.352084 6.299882 26 C 4.680910 11.041815 8.417913 7.299995 7.234454 27 C 6.059707 12.224318 9.433675 8.640423 8.563068 28 C 6.762264 12.395837 9.295150 9.127916 9.049988 29 C 6.314262 11.413981 8.101943 8.397814 8.331036 30 C 5.005251 10.142455 6.901396 7.013307 6.960284 31 C 8.186275 13.711480 10.538867 10.552503 10.466585 32 H 8.270198 5.221224 5.230869 5.577934 6.062121 33 H 5.013359 5.607408 5.499895 2.672315 3.345604 34 H 4.800985 2.563556 4.533834 2.423509 2.013426 35 H 8.155704 2.601928 4.546864 6.106195 5.837292 36 H 3.768782 6.148636 2.206609 3.379725 3.642724 37 H 2.425807 9.311577 7.683338 5.211736 5.106968 38 H 4.390811 11.104049 8.792333 7.142860 7.082213 39 H 6.749088 13.110244 10.455390 9.427097 9.344438 40 H 7.150790 11.744317 8.244729 9.030941 8.965125 41 H 4.956923 9.422795 5.972584 6.580632 6.541916 42 H 4.886145 6.202639 2.363561 3.300503 4.066573 43 H 3.891201 6.620032 3.925508 2.496173 3.444186 6 7 8 9 10 6 N 0.000000 7 N 2.263337 0.000000 8 N 2.188502 1.351491 0.000000 9 N 7.961335 6.877097 6.018541 0.000000 10 N 15.533435 14.293897 13.518020 7.599605 0.000000 11 C 1.359519 1.320113 2.079713 7.940459 15.451999 12 C 1.319623 2.207902 1.346985 6.781251 14.322489 13 C 3.587129 2.425920 1.438352 4.669683 12.104205 14 C 4.253478 3.346473 2.457413 3.772744 11.363498 15 C 4.231775 3.160959 2.842267 4.675156 12.092743 16 C 4.062959 3.654434 3.395942 5.639894 12.995260 17 C 4.651122 4.202562 4.341976 6.715723 13.844194 18 C 5.368631 4.391713 4.830809 6.965318 13.836126 19 C 5.450468 3.949267 4.421144 6.221886 13.020825 20 C 4.915425 3.297054 3.456038 5.081598 12.161430 21 C 5.696916 4.545226 3.752484 2.376746 9.923311 22 C 6.693201 5.793270 4.839538 1.340651 8.896364 23 C 8.458610 7.944760 6.816502 2.308004 7.764930 24 C 8.842384 7.973080 6.993426 1.340783 6.855546 25 C 10.262914 9.272787 8.353551 2.435342 5.386230 26 C 11.260808 10.424368 9.420010 3.711245 4.830800 27 C 12.580319 11.644834 10.689957 4.853783 3.507148 28 C 12.984147 11.836186 11.004971 5.055776 2.592707 29 C 12.136550 10.841684 10.113921 4.215871 3.509924 30 C 10.765998 9.524107 8.764940 2.831873 4.832026 31 C 14.388139 13.185155 12.386823 6.453854 1.162798 32 H 2.151396 2.098684 3.121798 8.868543 16.337205 33 H 2.151188 3.232842 2.131832 6.597166 14.052901 34 H 3.898577 4.056884 3.536938 5.833777 13.212452 35 H 6.160666 5.275293 5.830863 7.907446 14.547075 36 H 6.191777 4.685005 4.160129 2.551948 9.716957 37 H 9.197687 8.855117 7.671936 3.344005 7.696743 38 H 11.105908 10.472562 9.375477 4.065832 5.632163 39 H 13.381531 12.543654 11.538233 5.817597 3.486417 40 H 12.636006 11.197847 10.580103 4.858474 3.490787 41 H 10.168050 8.790611 8.140874 2.472699 5.652860 42 H 4.211716 2.495953 2.050535 4.746909 11.942641 43 H 4.007825 3.240793 2.081340 4.604133 11.872286 11 12 13 14 15 11 C 0.000000 12 C 2.087869 0.000000 13 C 3.458632 2.513328 0.000000 14 C 4.242069 3.196955 1.548354 0.000000 15 C 3.946846 3.577323 2.536570 1.564383 0.000000 16 C 3.999204 3.657870 3.533792 2.559357 1.397239 17 C 4.369916 4.596000 4.665960 3.833768 2.400991 18 C 4.742447 5.374886 5.054715 4.364635 2.801258 19 C 4.651680 5.278150 4.389694 3.848718 2.409401 20 C 4.246995 4.453258 3.136476 2.584411 1.395390 21 C 5.590019 4.605799 2.503578 1.474516 2.443200 22 C 6.770012 5.501908 3.564857 2.562791 3.642976 23 C 8.796308 7.192629 5.616382 4.730107 5.882177 24 C 8.970365 7.605631 5.668222 4.785266 5.795385 25 C 10.326496 9.031371 6.987373 6.152011 7.069135 26 C 11.432376 9.993064 8.074281 7.281400 8.290135 27 C 12.695818 11.319170 9.316655 8.542364 9.485350 28 C 12.957781 11.764416 9.603842 8.828275 9.625172 29 C 12.000061 10.967057 8.716310 7.929812 8.602787 30 C 10.659065 9.595153 7.377786 6.556438 7.269704 31 C 14.328966 13.173511 10.977460 10.222844 10.978826 32 H 1.081354 3.131561 4.445826 5.193470 4.688119 33 H 3.148153 1.079628 2.841763 3.310806 3.991653 34 H 4.196963 3.428073 3.760430 2.779309 2.176610 35 H 5.494997 6.312948 6.126372 5.450535 3.886422 36 H 5.851444 5.211135 2.922735 2.195227 2.681667 37 H 9.640884 7.926508 6.530385 5.679934 6.847258 38 H 11.402880 9.817553 8.086566 7.321249 8.434715 39 H 13.564217 12.102251 10.181412 9.429442 10.425536 40 H 12.393121 11.515004 9.193392 8.429588 8.967884 41 H 9.955167 9.056342 6.774223 5.948597 6.517936 42 H 3.747870 3.337524 1.087781 2.181462 2.843000 43 H 4.128349 2.789617 1.092717 2.156359 3.474015 16 17 18 19 20 16 C 0.000000 17 C 1.388874 0.000000 18 C 2.434000 1.399433 0.000000 19 C 2.781172 2.384346 1.379410 0.000000 20 C 2.402319 2.741264 2.387800 1.366934 0.000000 21 C 3.576084 4.725115 5.027844 4.295673 3.008783 22 C 4.546232 5.742499 6.166284 5.536544 4.318241 23 C 6.512439 7.739774 8.341136 7.861654 6.699540 24 C 6.619530 7.745100 8.118948 7.472818 6.342412 25 C 7.928430 8.972305 9.228982 8.518751 7.456990 26 C 9.076496 10.165880 10.512496 9.856202 8.775281 27 C 10.302241 11.332777 11.591022 10.890143 9.861157 28 C 10.516349 11.441172 11.533777 10.751797 9.808893 29 C 9.550892 10.402360 10.383312 9.545632 8.654845 30 C 8.218754 9.123025 9.171193 8.355201 7.401735 31 C 11.877391 12.757158 12.789652 11.986794 11.092961 32 H 4.640682 4.714035 4.910517 4.908603 4.773967 33 H 4.002200 5.096386 6.033196 5.986720 5.069537 34 H 1.083514 2.132618 3.401764 3.863088 3.400610 35 H 3.401812 2.146387 1.089842 2.175572 3.391004 36 H 3.971863 4.904007 4.898461 3.934408 2.702772 37 H 7.374193 8.608307 9.287826 8.876853 7.730054 38 H 9.136376 10.297037 10.776477 10.198208 9.071356 39 H 11.200535 12.260557 12.576823 11.909178 10.863370 40 H 9.951230 10.700055 10.543394 9.652257 8.857861 41 H 7.522392 8.348956 8.286327 7.413021 6.510057 42 H 4.049051 5.000582 5.090970 4.175912 2.936611 43 H 4.385679 5.613154 6.100863 5.457507 4.171723 21 22 23 24 25 21 C 0.000000 22 C 1.384004 0.000000 23 C 3.798913 2.429733 0.000000 24 C 3.529090 2.224247 1.400713 0.000000 25 C 4.803315 3.603171 2.549382 1.469562 0.000000 26 C 6.016578 4.726302 3.020483 2.506418 1.401953 27 C 7.215533 5.984473 4.403932 3.776057 2.422169 28 C 7.411213 6.328544 5.211650 4.262869 2.793525 29 C 6.471780 5.547913 4.962721 3.756093 2.422418 30 C 5.106422 4.163366 3.786365 2.477006 1.402668 31 C 8.790794 7.742629 6.616080 5.692756 4.223433 32 H 6.501617 7.733894 9.821151 9.944423 11.277479 33 H 4.635301 5.285298 6.665818 7.256409 8.706297 34 H 3.894429 4.639547 6.312876 6.647283 8.020220 35 H 6.067791 7.171665 9.303904 9.050791 10.105007 36 H 1.084610 2.091441 4.464427 3.868419 4.921258 37 H 4.847771 3.494051 1.082108 2.234514 2.933859 38 H 6.193983 4.837785 2.719908 2.743478 2.166838 39 H 8.150506 6.874863 5.063282 4.654662 3.407519 40 H 6.957986 6.193173 5.908381 4.626399 3.408171 41 H 4.479656 3.774566 4.057051 2.666329 2.149707 42 H 2.690707 3.865672 6.055776 5.866650 7.058756 43 H 2.820196 3.518635 5.222192 5.416481 6.737385 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410647 1.401861 0.000000 29 C 2.794206 2.431577 1.402401 0.000000 30 C 2.419987 2.793717 2.410229 1.385916 0.000000 31 C 3.716837 2.450144 1.429909 2.452115 3.717358 32 H 12.418766 13.662852 13.870293 12.864847 11.540166 33 H 9.555416 10.912060 11.474442 10.786031 9.412732 34 H 9.056795 10.337202 10.688995 9.834846 8.482415 35 H 11.393651 12.429634 12.314417 11.138535 9.977060 36 H 6.240275 7.312755 7.305625 6.221845 4.924796 37 H 2.888288 4.217735 5.256762 5.291420 4.301973 38 H 1.085144 2.132433 3.387825 3.879195 3.410118 39 H 2.150611 1.084943 2.158379 3.413048 3.878624 40 H 3.879256 3.412970 2.158779 1.085080 2.150416 41 H 3.398736 3.878313 3.398045 2.148531 1.084682 42 H 8.221396 9.378051 9.523507 8.545059 7.262543 43 H 7.697394 8.961008 9.364860 8.599780 7.276600 31 32 33 34 35 31 C 0.000000 32 H 15.225558 0.000000 33 H 12.895776 4.163910 0.000000 34 H 12.077014 4.922353 3.518398 0.000000 35 H 13.529706 5.488563 6.993964 4.271832 0.000000 36 H 8.622372 6.662050 5.415076 4.527082 5.884707 37 H 6.588140 10.683115 7.294353 7.067359 10.237180 38 H 4.580500 12.424454 9.274789 8.991270 11.690155 39 H 2.670557 14.552796 11.629888 11.169653 13.422193 40 H 2.673266 13.203241 11.420932 10.334648 11.235871 41 H 4.597585 10.786864 8.983631 7.898914 9.070249 42 H 10.847684 4.590691 3.833050 4.505549 6.125302 43 H 10.742697 5.157643 2.779503 4.413781 7.179401 36 37 38 39 40 36 H 0.000000 37 H 5.544124 0.000000 38 H 6.587699 2.233492 0.000000 39 H 8.311485 4.668534 2.458359 0.000000 40 H 6.553275 6.314837 4.964203 4.306419 0.000000 41 H 4.125280 4.781670 4.303077 4.963239 2.484474 42 H 2.691686 7.031127 8.357809 10.290277 8.915409 43 H 3.393962 6.048823 7.608412 9.757648 9.165910 41 42 43 41 H 0.000000 42 H 6.567183 0.000000 43 H 6.807756 1.784650 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): 0.3397460 0.0578712 0.0550265 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 2815.7241366458 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.6793019273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000294 -0.000292 0.000242 Rot= 1.000000 0.000006 -0.000003 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2365. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2331 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2365. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2520 1427. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404141 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010603 0.000006700 -0.000008356 2 9 -0.000000696 0.000004512 0.000004620 3 9 -0.000000955 -0.000006251 -0.000005359 4 8 0.000019548 0.000010253 0.000008985 5 1 -0.000019682 -0.000004683 0.000000762 6 7 0.000000945 -0.000000627 0.000005365 7 7 0.000005506 0.000009891 0.000007468 8 7 -0.000001902 0.000004104 -0.000001146 9 7 -0.000002340 -0.000005528 0.000001281 10 7 -0.000011666 -0.000006939 -0.000010544 11 6 -0.000010409 -0.000012039 0.000010817 12 6 0.000004154 0.000000684 -0.000011971 13 6 -0.000000554 0.000013972 -0.000009796 14 6 0.000005620 -0.000027539 0.000000290 15 6 -0.000012632 0.000018958 -0.000005224 16 6 -0.000007603 -0.000010408 0.000000476 17 6 0.000005946 0.000004736 0.000002829 18 6 0.000001999 -0.000003076 0.000002773 19 6 -0.000010508 -0.000005981 -0.000012748 20 6 0.000007982 0.000000444 0.000013054 21 6 -0.000000112 0.000001343 0.000008058 22 6 -0.000007391 -0.000003697 0.000003001 23 6 -0.000006730 -0.000000411 0.000006907 24 6 0.000006979 0.000000154 -0.000012022 25 6 0.000004608 -0.000002234 -0.000002057 26 6 -0.000003067 0.000005308 0.000008933 27 6 0.000003108 -0.000003147 -0.000013205 28 6 -0.000012349 -0.000000699 -0.000003444 29 6 0.000001434 -0.000009327 -0.000004029 30 6 -0.000000384 0.000008241 0.000006281 31 6 0.000026183 0.000009560 0.000017075 32 1 -0.000001011 0.000000513 0.000000410 33 1 -0.000000102 -0.000003359 -0.000003639 34 1 0.000002752 0.000000124 -0.000009088 35 1 -0.000000697 0.000003769 -0.000000218 36 1 0.000001881 0.000000541 0.000000359 37 1 0.000001643 0.000000516 -0.000000004 38 1 0.000001142 -0.000003770 -0.000000144 39 1 0.000000419 -0.000002515 0.000002542 40 1 -0.000001193 0.000002271 0.000000920 41 1 0.000000715 -0.000000388 0.000000118 42 1 -0.000001621 0.000007542 0.000003282 43 1 0.000000435 -0.000001520 -0.000003610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027539 RMS 0.000007532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026982 RMS 0.000004891 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -3.68D-08 DEPred=-5.66D-08 R= 6.50D-01 Trust test= 6.50D-01 RLast= 2.18D-03 DXMaxT set to 3.86D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00463 0.00545 0.00937 0.01160 0.01174 Eigenvalues --- 0.01291 0.01522 0.01575 0.01658 0.01792 Eigenvalues --- 0.01815 0.01828 0.02012 0.02049 0.02061 Eigenvalues --- 0.02072 0.02107 0.02123 0.02130 0.02157 Eigenvalues --- 0.02166 0.02167 0.02175 0.02197 0.02200 Eigenvalues --- 0.02231 0.02257 0.02288 0.02322 0.02422 Eigenvalues --- 0.02454 0.02503 0.02549 0.02916 0.03425 Eigenvalues --- 0.05429 0.05525 0.06502 0.06813 0.07372 Eigenvalues --- 0.07957 0.08335 0.09211 0.12577 0.13169 Eigenvalues --- 0.15714 0.15784 0.15994 0.16000 0.16000 Eigenvalues --- 0.16002 0.16002 0.16008 0.16089 0.16110 Eigenvalues --- 0.16395 0.17391 0.21317 0.22053 0.22206 Eigenvalues --- 0.22900 0.23047 0.23551 0.23639 0.23719 Eigenvalues --- 0.23991 0.24054 0.24766 0.24890 0.24980 Eigenvalues --- 0.25064 0.25086 0.25526 0.25894 0.26401 Eigenvalues --- 0.26867 0.28446 0.30650 0.33019 0.34366 Eigenvalues --- 0.34404 0.34900 0.34906 0.35182 0.35262 Eigenvalues --- 0.35305 0.35358 0.35381 0.35518 0.35718 Eigenvalues --- 0.35738 0.35895 0.36125 0.36489 0.37744 Eigenvalues --- 0.40358 0.41009 0.41507 0.41597 0.42319 Eigenvalues --- 0.43564 0.44156 0.44399 0.45376 0.45460 Eigenvalues --- 0.46375 0.46503 0.46680 0.47129 0.48230 Eigenvalues --- 0.48992 0.49600 0.51502 0.52128 0.52278 Eigenvalues --- 0.53820 0.53982 0.54974 0.55916 0.56421 Eigenvalues --- 0.60057 0.66753 1.26326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.17360133D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75000 0.24898 0.12832 -0.06994 -0.04269 RFO-DIIS coefs: -0.00338 -0.00434 -0.00678 -0.00016 Iteration 1 RMS(Cart)= 0.00017285 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36155 -0.00001 0.00002 -0.00003 -0.00001 3.36154 R2 3.19469 0.00001 0.00001 0.00000 0.00001 3.19470 R3 2.54594 -0.00001 -0.00001 0.00000 -0.00001 2.54593 R4 2.58799 -0.00001 -0.00001 -0.00001 -0.00001 2.58798 R5 1.82703 0.00002 -0.00002 0.00004 0.00002 1.82705 R6 2.66795 -0.00001 0.00005 -0.00006 -0.00001 2.66794 R7 2.56912 -0.00000 0.00000 -0.00001 -0.00000 2.56911 R8 2.49373 -0.00001 -0.00000 -0.00001 -0.00001 2.49372 R9 2.55395 -0.00001 0.00000 -0.00001 -0.00000 2.55394 R10 2.49465 0.00000 -0.00000 0.00000 -0.00000 2.49465 R11 2.54543 0.00001 0.00000 0.00000 0.00001 2.54544 R12 2.71809 -0.00001 0.00001 -0.00002 -0.00001 2.71808 R13 2.53346 -0.00001 -0.00000 -0.00001 -0.00001 2.53345 R14 2.53371 -0.00001 0.00001 -0.00002 -0.00001 2.53370 R15 2.19737 -0.00001 0.00000 -0.00001 -0.00000 2.19737 R16 2.04346 -0.00000 -0.00000 0.00000 0.00000 2.04346 R17 2.04020 0.00000 -0.00001 0.00001 0.00001 2.04021 R18 2.92596 0.00000 -0.00000 0.00000 0.00000 2.92596 R19 2.05561 0.00001 -0.00000 0.00002 0.00001 2.05562 R20 2.06494 -0.00000 -0.00001 0.00001 0.00000 2.06494 R21 2.95626 0.00001 -0.00002 0.00004 0.00002 2.95628 R22 2.78643 0.00000 -0.00001 0.00001 0.00000 2.78643 R23 2.64040 0.00001 -0.00000 0.00001 0.00001 2.64041 R24 2.63691 -0.00001 0.00000 -0.00001 -0.00000 2.63690 R25 2.62459 0.00000 0.00000 -0.00000 0.00000 2.62459 R26 2.04754 -0.00000 -0.00000 0.00000 0.00000 2.04755 R27 2.64455 -0.00000 0.00002 -0.00003 -0.00001 2.64454 R28 2.60671 -0.00001 -0.00000 -0.00001 -0.00002 2.60669 R29 2.05950 0.00000 -0.00000 0.00001 0.00000 2.05951 R30 2.58313 0.00000 -0.00002 0.00002 0.00000 2.58313 R31 2.61539 -0.00001 -0.00001 -0.00000 -0.00001 2.61538 R32 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R33 2.64696 -0.00000 -0.00000 0.00000 -0.00000 2.64696 R34 2.04489 -0.00000 -0.00000 0.00000 0.00000 2.04489 R35 2.77707 0.00000 0.00001 -0.00001 -0.00000 2.77707 R36 2.64931 0.00000 0.00000 -0.00001 -0.00000 2.64931 R37 2.65066 0.00001 0.00001 0.00000 0.00001 2.65067 R38 2.62046 -0.00001 -0.00000 -0.00001 -0.00001 2.62045 R39 2.05063 0.00000 -0.00001 0.00001 0.00001 2.05063 R40 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R41 2.05025 0.00000 -0.00000 0.00001 0.00001 2.05025 R42 2.65015 -0.00000 0.00000 -0.00001 -0.00000 2.65015 R43 2.70214 0.00000 -0.00001 0.00002 0.00001 2.70214 R44 2.61900 -0.00000 -0.00001 0.00000 -0.00000 2.61900 R45 2.05050 0.00000 -0.00000 0.00001 0.00001 2.05051 R46 2.04975 0.00000 -0.00000 0.00000 0.00000 2.04975 A1 1.55106 -0.00000 -0.00001 0.00001 -0.00000 1.55105 A2 1.89922 0.00000 0.00001 -0.00001 -0.00000 1.89922 A3 1.78693 -0.00000 -0.00000 -0.00000 -0.00000 1.78693 A4 1.78428 -0.00001 0.00001 -0.00003 -0.00002 1.78426 A5 1.91656 0.00000 -0.00001 0.00002 0.00001 1.91657 A6 2.10805 -0.00001 -0.00000 -0.00001 -0.00002 2.10803 A7 2.24983 0.00000 0.00001 -0.00001 0.00000 2.24984 A8 1.95642 -0.00000 -0.00001 0.00000 -0.00001 1.95642 A9 2.01167 0.00001 -0.00000 0.00002 0.00001 2.01168 A10 2.15062 -0.00001 0.00000 -0.00001 -0.00001 2.15061 A11 2.12087 -0.00001 0.00000 -0.00001 -0.00001 2.12086 A12 1.92522 -0.00000 0.00001 -0.00001 -0.00001 1.92521 A13 2.21912 -0.00000 0.00000 -0.00002 -0.00001 2.21910 A14 2.13885 0.00001 -0.00001 0.00003 0.00002 2.13887 A15 1.93165 -0.00000 0.00001 -0.00002 -0.00001 1.93163 A16 1.88012 0.00001 -0.00001 0.00004 0.00003 1.88015 A17 1.91782 -0.00000 0.00002 -0.00005 -0.00003 1.91780 A18 1.92809 -0.00000 0.00001 -0.00001 -0.00001 1.92808 A19 1.88893 0.00000 -0.00002 0.00003 0.00001 1.88895 A20 1.91745 0.00000 -0.00001 0.00002 0.00001 1.91746 A21 1.82868 0.00001 0.00000 0.00003 0.00003 1.82872 A22 1.95186 0.00001 0.00003 0.00001 0.00004 1.95190 A23 1.96038 -0.00001 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2.10255 A42 2.11945 -0.00000 -0.00002 0.00001 -0.00001 2.11945 A43 2.22332 -0.00001 -0.00004 0.00004 -0.00000 2.22332 A44 2.04777 0.00000 0.00002 -0.00002 0.00000 2.04778 A45 2.01209 0.00000 0.00001 -0.00001 -0.00000 2.01209 A46 1.96710 0.00001 0.00001 0.00000 0.00001 1.96711 A47 2.19504 -0.00000 -0.00002 0.00002 -0.00000 2.19504 A48 2.11968 -0.00000 0.00001 -0.00002 -0.00001 2.11967 A49 1.94892 -0.00000 0.00001 -0.00002 -0.00001 1.94891 A50 2.10270 0.00000 -0.00000 0.00001 0.00001 2.10270 A51 2.23141 0.00000 -0.00000 0.00001 0.00000 2.23141 A52 2.00120 0.00000 0.00000 0.00001 0.00001 2.00121 A53 2.09534 -0.00001 0.00000 -0.00002 -0.00001 2.09532 A54 2.18653 0.00000 -0.00001 0.00001 0.00001 2.18654 A55 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A56 2.07966 0.00000 -0.00000 0.00000 0.00000 2.07966 A57 2.08179 -0.00000 -0.00000 -0.00000 -0.00000 2.08179 A58 2.10466 0.00000 0.00000 -0.00000 0.00000 2.10466 A59 2.10614 0.00000 0.00000 -0.00000 0.00000 2.10615 A60 2.07231 -0.00000 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3.12344 D5 -2.88021 0.00000 0.00008 -0.00006 0.00003 -2.88018 D6 -0.81873 -0.00000 0.00010 -0.00008 0.00002 -0.81871 D7 1.28109 -0.00000 0.00009 -0.00006 0.00003 1.28112 D8 0.00386 0.00000 0.00001 0.00007 0.00008 0.00394 D9 3.13683 -0.00000 0.00000 -0.00003 -0.00002 3.13681 D10 -0.01167 -0.00000 0.00001 -0.00003 -0.00002 -0.01169 D11 3.12937 -0.00000 0.00000 -0.00005 -0.00005 3.12932 D12 -0.01238 0.00000 0.00002 0.00006 0.00008 -0.01230 D13 -3.02433 0.00000 0.00001 0.00009 0.00010 -3.02423 D14 0.00526 -0.00000 -0.00002 -0.00008 -0.00010 0.00516 D15 -3.12786 -0.00000 -0.00002 0.00001 -0.00000 -3.12787 D16 0.01596 -0.00000 -0.00002 -0.00002 -0.00004 0.01592 D17 -3.12511 -0.00000 -0.00002 0.00000 -0.00001 -3.12512 D18 3.01433 -0.00000 -0.00001 -0.00005 -0.00006 3.01427 D19 -0.12673 -0.00000 -0.00001 -0.00003 -0.00003 -0.12676 D20 1.74635 -0.00000 0.00002 -0.00004 -0.00002 1.74634 D21 -0.36316 0.00000 0.00002 -0.00003 -0.00002 -0.36318 D22 -2.45164 -0.00000 0.00002 -0.00005 -0.00003 -2.45167 D23 -1.23830 -0.00000 0.00001 -0.00001 0.00000 -1.23830 D24 2.93537 0.00000 0.00001 -0.00000 0.00000 2.93537 D25 0.84689 -0.00000 0.00001 -0.00002 -0.00001 0.84688 D26 0.01252 -0.00000 -0.00005 -0.00002 -0.00007 0.01245 D27 -3.07591 -0.00000 -0.00004 -0.00000 -0.00004 -3.07595 D28 -0.01304 -0.00000 -0.00003 0.00002 -0.00001 -0.01305 D29 -3.13924 0.00000 0.00001 -0.00000 0.00000 -3.13923 D30 1.20789 0.00000 -0.00004 -0.00005 -0.00008 1.20781 D31 -0.88510 -0.00001 -0.00008 -0.00005 -0.00013 -0.88522 D32 -2.94753 -0.00000 -0.00009 0.00001 -0.00008 -2.94761 D33 -2.99450 0.00000 -0.00004 -0.00002 -0.00006 -2.99456 D34 1.19570 -0.00000 -0.00008 -0.00003 -0.00011 1.19559 D35 -0.86674 0.00000 -0.00009 0.00003 -0.00006 -0.86680 D36 -0.89460 0.00000 -0.00006 0.00001 -0.00005 -0.89465 D37 -2.98759 -0.00000 -0.00010 0.00001 -0.00009 -2.98768 D38 1.23316 0.00000 -0.00011 0.00006 -0.00005 1.23311 D39 -0.08495 -0.00000 0.00002 -0.00009 -0.00007 -0.08502 D40 -3.11761 -0.00000 0.00002 0.00002 0.00004 -3.11757 D41 1.93034 0.00000 0.00004 -0.00007 -0.00003 1.93031 D42 -1.10232 0.00001 0.00005 0.00003 0.00008 -1.10223 D43 -2.23835 -0.00000 0.00006 -0.00013 -0.00008 -2.23843 D44 1.01218 0.00000 0.00006 -0.00003 0.00004 1.01221 D45 0.13082 -0.00000 -0.00001 -0.00006 -0.00007 0.13076 D46 -3.00962 -0.00000 -0.00000 -0.00005 -0.00006 -3.00967 D47 -1.91936 -0.00001 0.00001 -0.00010 -0.00009 -1.91945 D48 1.22339 -0.00001 0.00002 -0.00010 -0.00008 1.22331 D49 2.27894 0.00000 0.00000 -0.00004 -0.00003 2.27891 D50 -0.86150 0.00001 0.00001 -0.00003 -0.00002 -0.86152 D51 -3.06250 0.00000 -0.00000 0.00006 0.00006 -3.06244 D52 0.00832 -0.00000 0.00000 -0.00003 -0.00003 0.00829 D53 -0.02671 -0.00000 -0.00001 -0.00004 -0.00005 -0.02676 D54 3.04411 -0.00000 -0.00000 -0.00013 -0.00014 3.04397 D55 0.02522 0.00000 -0.00001 0.00004 0.00002 0.02525 D56 3.11093 -0.00000 0.00002 -0.00010 -0.00008 3.11086 D57 -3.00827 0.00000 -0.00001 0.00014 0.00013 -3.00813 D58 0.07744 0.00000 0.00003 0.00000 0.00003 0.07748 D59 3.13809 0.00000 0.00003 -0.00003 0.00001 3.13809 D60 -0.05675 0.00000 -0.00002 0.00005 0.00003 -0.05672 D61 0.06480 0.00000 0.00002 0.00006 0.00009 0.06488 D62 -3.13004 0.00000 -0.00002 0.00013 0.00011 -3.12993 D63 -3.10547 0.00000 -0.00002 0.00006 0.00004 -3.10543 D64 0.09115 -0.00000 -0.00002 0.00002 0.00000 0.09116 D65 0.09006 0.00000 0.00003 -0.00001 0.00001 0.09007 D66 -2.99650 -0.00000 0.00003 -0.00005 -0.00002 -2.99653 D67 -0.03920 -0.00000 -0.00001 -0.00002 -0.00003 -0.03923 D68 3.04471 0.00000 -0.00001 0.00002 0.00001 3.04472 D69 3.04028 -0.00000 0.00002 -0.00011 -0.00009 3.04019 D70 -0.04408 0.00000 -0.00002 0.00003 0.00001 -0.04406 D71 0.07152 0.00000 -0.00003 0.00008 0.00004 0.07156 D72 -3.13052 0.00000 -0.00005 0.00006 0.00001 -3.13051 D73 -3.07120 0.00000 -0.00004 0.00007 0.00003 -3.07117 D74 0.00994 0.00000 -0.00006 0.00006 0.00000 0.00995 D75 0.00764 0.00000 0.00010 -0.00002 0.00008 0.00773 D76 3.13291 0.00000 0.00006 0.00001 0.00007 3.13298 D77 -3.11450 -0.00000 0.00004 -0.00005 -0.00001 -3.11451 D78 0.01076 -0.00000 -0.00000 -0.00002 -0.00003 0.01074 D79 -2.97543 -0.00000 0.00000 -0.00019 -0.00019 -2.97562 D80 0.16390 -0.00000 -0.00000 -0.00017 -0.00017 0.16373 D81 0.18330 -0.00000 0.00005 -0.00022 -0.00017 0.18313 D82 -2.96055 -0.00000 0.00004 -0.00020 -0.00016 -2.96071 D83 -3.13810 0.00000 -0.00000 0.00001 0.00001 -3.13809 D84 0.01726 -0.00000 0.00000 -0.00001 -0.00001 0.01725 D85 0.00576 -0.00000 0.00000 -0.00002 -0.00001 0.00575 D86 -3.12207 -0.00000 0.00001 -0.00003 -0.00002 -3.12210 D87 3.13837 -0.00000 -0.00000 -0.00000 -0.00000 3.13837 D88 -0.00112 -0.00000 0.00000 -0.00002 -0.00002 -0.00114 D89 -0.00543 0.00000 -0.00001 0.00002 0.00001 -0.00542 D90 3.13826 -0.00000 -0.00000 0.00000 0.00000 3.13826 D91 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D92 -3.13894 0.00000 0.00000 -0.00000 -0.00000 -3.13894 D93 3.12603 0.00000 -0.00001 0.00002 0.00001 3.12604 D94 -0.01085 0.00000 -0.00000 0.00001 0.00001 -0.01084 D95 -0.00202 0.00000 0.00000 0.00001 0.00001 -0.00201 D96 -3.14149 0.00000 0.00001 0.00001 0.00002 -3.14147 D97 3.13488 0.00000 -0.00000 0.00002 0.00001 3.13489 D98 -0.00459 0.00000 0.00000 0.00001 0.00002 -0.00457 D99 0.00235 -0.00000 -0.00000 -0.00001 -0.00001 0.00234 D100 -3.14101 -0.00000 0.00000 -0.00001 -0.00001 -3.14102 D101 -3.14137 -0.00000 -0.00001 -0.00001 -0.00002 -3.14139 D102 -0.00155 -0.00000 -0.00001 -0.00001 -0.00001 -0.00156 D103 0.00141 0.00000 0.00001 -0.00001 -0.00000 0.00141 D104 3.14088 0.00000 0.00000 0.00001 0.00001 3.14089 D105 -3.13840 -0.00000 0.00000 -0.00001 -0.00001 -3.13841 D106 0.00107 0.00000 -0.00000 0.00001 0.00000 0.00107 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000828 0.000006 NO RMS Displacement 0.000173 0.000004 NO Predicted change in Energy=-1.568828D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182349 5.327312 7.763630 2 9 0 -0.090504 7.410036 1.285575 3 9 0 2.998424 10.136561 4.855354 4 8 0 2.692034 5.903318 5.077205 5 1 0 1.741309 5.735231 5.025843 6 7 0 4.826049 6.199791 1.542081 7 7 0 4.812485 8.209862 2.582352 8 7 0 4.680489 7.207556 3.479281 9 7 0 1.876977 7.709315 8.781275 10 7 0 -0.081909 9.165786 15.978175 11 6 0 4.899450 7.553502 1.440281 12 6 0 4.678998 6.021251 2.841270 13 6 0 4.408012 7.489318 4.863189 14 6 0 2.903690 7.295777 5.174566 15 6 0 2.056255 8.087930 4.124956 16 6 0 1.302563 7.387096 3.179931 17 6 0 0.629682 8.096785 2.193754 18 6 0 0.634322 9.495904 2.164659 19 6 0 1.417508 10.164190 3.082678 20 6 0 2.132154 9.477602 4.024162 21 6 0 2.546981 7.824854 6.503865 22 6 0 2.192685 7.101033 7.629037 23 6 0 1.758141 5.486840 9.392308 24 6 0 1.642931 6.831485 9.767338 25 6 0 1.278413 7.310502 11.107964 26 6 0 1.218690 6.441704 12.206643 27 6 0 0.868327 6.914840 13.462144 28 6 0 0.573879 8.274690 13.633388 29 6 0 0.635221 9.153615 12.542310 30 6 0 0.986117 8.670006 11.291810 31 6 0 0.212323 8.766505 14.926464 32 1 0 5.028220 8.070749 0.499430 33 1 0 4.569347 5.081842 3.361934 34 1 0 1.276707 6.304276 3.150987 35 1 0 -0.017935 10.005385 1.455610 36 1 0 2.557756 8.902007 6.630377 37 1 0 1.594004 4.610195 10.005097 38 1 0 1.457865 5.389274 12.093805 39 1 0 0.825169 6.241033 14.311396 40 1 0 0.406632 10.205146 12.681713 41 1 0 1.036532 9.339363 10.439780 42 1 0 4.707516 8.516920 5.057130 43 1 0 4.979142 6.809617 5.500252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.174175 0.000000 3 F 5.679166 5.451489 0.000000 4 O 2.794358 4.938540 4.250110 0.000000 5 H 2.802925 4.488888 4.580514 0.966835 0.000000 6 N 6.816013 5.069810 5.460416 4.139929 4.676327 7 N 6.486320 5.134263 3.488485 4.005090 4.639674 8 N 5.303929 5.255066 3.647190 2.865022 3.632957 9 N 2.608216 7.755390 4.749950 4.200724 4.244842 10 N 9.345560 14.797136 11.582228 11.711943 11.620947 11 C 7.233485 4.994412 4.684957 4.563224 5.112360 12 C 5.562772 5.205483 4.880229 2.993550 3.672082 13 C 4.247400 5.748239 2.999149 2.346440 3.196027 14 C 3.331432 4.909430 2.860232 1.411814 1.951551 15 C 4.569120 3.623561 2.370243 2.466480 2.538893 16 C 5.101669 2.351541 3.639031 2.780625 2.515660 17 C 6.411261 1.347250 4.105574 4.168799 3.851413 18 C 7.149966 2.376764 3.638579 5.061993 4.853293 19 C 6.774340 3.617878 2.375382 4.874176 4.847310 20 C 5.586685 4.088386 1.369500 3.768007 3.893773 21 C 2.820936 5.861651 2.874957 2.397645 2.683316 22 C 1.778850 6.748922 4.190103 2.862816 2.974185 23 C 1.690560 8.534359 6.613785 4.434605 4.373556 24 C 2.562880 8.676394 6.073588 4.894840 4.867568 25 C 3.991831 9.917821 7.073908 6.352050 6.299837 26 C 4.680906 11.041802 8.417890 7.299965 7.234371 27 C 6.059700 12.224296 9.433643 8.640387 8.562987 28 C 6.762268 12.395867 9.295099 9.127883 9.049949 29 C 6.314268 11.414063 8.101864 8.397780 8.331030 30 C 5.005261 10.142553 6.901314 7.013276 6.960285 31 C 8.186284 13.711512 10.538816 10.552474 10.466552 32 H 8.270068 5.220718 5.230844 5.577772 6.061917 33 H 5.013276 5.607670 5.499844 2.672317 3.345640 34 H 4.801158 2.563539 4.533826 2.423682 2.013642 35 H 8.155778 2.601925 4.546854 6.106295 5.837440 36 H 3.768771 6.148672 2.206585 3.379721 3.642745 37 H 2.425816 9.311645 7.683291 5.211713 5.106895 38 H 4.390801 11.103997 8.792339 7.142834 7.082098 39 H 6.749079 13.110188 10.455377 9.427063 9.344338 40 H 7.150803 11.744435 8.244633 9.030910 8.965146 41 H 4.956938 9.422950 5.972467 6.580601 6.541956 42 H 4.886226 6.202484 2.363249 3.300528 4.066590 43 H 3.891293 6.620069 3.925263 2.496239 3.444261 6 7 8 9 10 6 N 0.000000 7 N 2.263345 0.000000 8 N 2.188497 1.351489 0.000000 9 N 7.961257 6.877093 6.018520 0.000000 10 N 15.533382 14.293948 13.518042 7.599599 0.000000 11 C 1.359516 1.320113 2.079698 7.940392 15.451982 12 C 1.319618 2.207912 1.346989 6.781190 14.322451 13 C 3.587115 2.425902 1.438345 4.669683 12.104249 14 C 4.253421 3.346434 2.457395 3.772732 11.363481 15 C 4.231792 3.160901 2.842281 4.675126 12.092656 16 C 4.062905 3.654257 3.395914 5.639932 12.995212 17 C 4.651102 4.202337 4.341929 6.715751 13.844110 18 C 5.368663 4.391517 4.830760 6.965321 13.836010 19 C 5.450509 3.949126 4.421089 6.221860 13.020711 20 C 4.915469 3.296992 3.456012 5.081543 12.161321 21 C 5.696866 4.545218 3.752469 2.376731 9.923291 22 C 6.693121 5.793262 4.839524 1.340646 8.896352 23 C 8.458511 7.944769 6.816514 2.308003 7.764926 24 C 8.842291 7.973080 6.993414 1.340776 6.855548 25 C 10.262822 9.272787 8.353534 2.435326 5.386233 26 C 11.260748 10.424429 9.420055 3.711243 4.830800 27 C 12.580252 11.644884 10.689987 4.853771 3.507152 28 C 12.984061 11.836189 11.004949 5.055760 2.592708 29 C 12.136439 10.841631 10.113844 4.215844 3.509927 30 C 10.765884 9.524048 8.764859 2.831845 4.832028 31 C 14.388056 13.185159 12.386800 6.453841 1.162796 32 H 2.151390 2.098680 3.121783 8.868479 16.337199 33 H 2.151179 3.232858 2.131849 6.597100 14.052840 34 H 3.898374 4.056640 3.536866 5.833919 13.212525 35 H 6.160698 5.275074 5.830804 7.907464 14.546955 36 H 6.191759 4.685016 4.160117 2.551928 9.716930 37 H 9.197584 8.855132 7.671958 3.344003 7.696737 38 H 11.105875 10.472675 9.375578 4.065845 5.632164 39 H 13.381485 12.543741 11.538300 5.817593 3.486420 40 H 12.635882 11.197758 10.579989 4.858447 3.490788 41 H 10.167910 8.790493 8.140735 2.472659 5.652863 42 H 4.211734 2.495962 2.050554 4.746939 11.942731 43 H 4.007797 3.240771 2.081315 4.604128 11.872348 11 12 13 14 15 11 C 0.000000 12 C 2.087861 0.000000 13 C 3.458603 2.513327 0.000000 14 C 4.241977 3.196937 1.548354 0.000000 15 C 3.946752 3.577400 2.536550 1.564395 0.000000 16 C 3.998959 3.657941 3.533783 2.559397 1.397244 17 C 4.369644 4.596093 4.665906 3.833792 2.400985 18 C 4.742254 5.374981 5.054620 4.364645 2.801258 19 C 4.651568 5.278214 4.389565 3.848705 2.409398 20 C 4.246944 4.453315 3.136363 2.584388 1.395389 21 C 5.589958 4.605767 2.503566 1.474517 2.443201 22 C 6.769934 5.501854 3.564878 2.562788 3.642961 23 C 8.796229 7.192572 5.616463 4.730104 5.882137 24 C 8.970290 7.605563 5.668253 4.785251 5.795340 25 C 10.326425 9.031300 6.987387 6.151988 7.069076 26 C 11.432351 9.993034 8.074378 7.281399 8.290069 27 C 12.695788 11.319129 9.316728 8.542351 9.485273 28 C 12.957721 11.764344 9.603842 8.828248 9.625103 29 C 11.999961 10.966951 8.716234 7.929765 8.602725 30 C 10.658958 9.595046 7.377707 6.556392 7.269650 31 C 14.328910 13.173439 10.977454 10.222818 10.978758 32 H 1.081354 3.131551 4.445797 5.193371 4.687996 33 H 3.148146 1.079631 2.841784 3.310823 3.991791 34 H 4.196587 3.428062 3.760457 2.779392 2.176633 35 H 5.494783 6.313046 6.126271 5.450550 3.886426 36 H 5.851419 5.211119 2.922686 2.195230 2.681672 37 H 9.640804 7.926455 6.530483 5.679934 6.847216 38 H 11.402892 9.817560 8.086739 7.321272 8.434652 39 H 13.564216 12.102235 10.181532 9.429443 10.425458 40 H 12.392999 11.514878 9.193263 8.429531 8.967829 41 H 9.955020 9.056201 6.774062 5.948530 6.517893 42 H 3.747881 3.337546 1.087787 2.181460 2.842915 43 H 4.128326 2.789586 1.092717 2.156368 3.474016 16 17 18 19 20 16 C 0.000000 17 C 1.388875 0.000000 18 C 2.434008 1.399429 0.000000 19 C 2.781173 2.384328 1.379400 0.000000 20 C 2.402325 2.741254 2.387799 1.366936 0.000000 21 C 3.576136 4.725150 5.027860 4.295664 3.008752 22 C 4.546283 5.742543 6.166306 5.536534 4.318202 23 C 6.512461 7.739794 8.341131 7.861620 6.699482 24 C 6.619553 7.745116 8.118937 7.472778 6.342345 25 C 7.928440 8.972304 9.228951 8.518691 7.456906 26 C 9.076471 10.165834 10.512424 9.856124 8.775198 27 C 10.302208 11.332721 11.590936 10.890050 9.861060 28 C 10.516347 11.441153 11.533722 10.751716 9.808794 29 C 9.550920 10.402381 10.383294 9.545568 8.654746 30 C 8.218794 9.123062 9.171191 8.355150 7.401643 31 C 11.877391 12.757140 12.789595 11.986711 11.092862 32 H 4.640365 4.713655 4.910234 4.908453 4.773905 33 H 4.002399 5.096615 6.033393 5.986847 5.069631 34 H 1.083515 2.132609 3.401762 3.863085 3.400621 35 H 3.401828 2.146396 1.089844 2.175560 3.391002 36 H 3.971907 4.904027 4.898464 3.934392 2.702740 37 H 7.374212 8.608327 9.287820 8.876818 7.729996 38 H 9.136331 10.296966 10.776389 10.198130 9.071286 39 H 11.200486 12.260477 12.576717 11.909078 10.863277 40 H 9.951279 10.700104 10.543400 9.652203 8.857761 41 H 7.522468 8.349040 8.286368 7.412991 6.509966 42 H 4.048960 5.000416 5.090747 4.175657 2.936396 43 H 4.385727 5.613157 6.100801 5.457386 4.171609 21 22 23 24 25 21 C 0.000000 22 C 1.383999 0.000000 23 C 3.798905 2.429726 0.000000 24 C 3.529070 2.224233 1.400711 0.000000 25 C 4.803285 3.603152 2.549384 1.469561 0.000000 26 C 6.016572 4.726294 3.020473 2.506416 1.401953 27 C 7.215514 5.984457 4.403921 3.776050 2.422165 28 C 7.411179 6.328525 5.211655 4.262870 2.793527 29 C 6.471727 5.547886 4.962731 3.756093 2.422418 30 C 5.106368 4.163339 3.786380 2.477010 1.402672 31 C 8.790762 7.742613 6.616089 5.692761 4.223438 32 H 6.501558 7.733816 9.821063 9.944348 11.277412 33 H 4.635279 5.285245 6.665756 7.256332 8.706213 34 H 3.894554 4.639695 6.313008 6.647418 8.020348 35 H 6.067816 7.171701 9.303916 9.050797 10.104991 36 H 1.084611 2.091436 4.464416 3.868396 4.921218 37 H 4.847764 3.494045 1.082108 2.234514 2.933866 38 H 6.194000 4.837791 2.719884 2.743478 2.166841 39 H 8.150501 6.874854 5.063267 4.654658 3.407517 40 H 6.957922 6.193144 5.908399 4.626403 3.408175 41 H 4.479578 3.774531 4.057074 2.666336 2.149710 42 H 2.690708 3.865723 6.055903 5.866722 7.058809 43 H 2.820169 3.518663 5.222326 5.416530 6.737412 26 27 28 29 30 26 C 0.000000 27 C 1.386684 0.000000 28 C 2.410647 1.401861 0.000000 29 C 2.794202 2.431572 1.402399 0.000000 30 C 2.419987 2.793713 2.410228 1.385913 0.000000 31 C 3.716840 2.450150 1.429912 2.452118 3.717361 32 H 12.418741 13.662825 13.870241 12.864758 11.540068 33 H 9.555365 10.911996 11.474354 10.785916 9.412619 34 H 9.056885 10.337288 10.689117 9.834998 8.482578 35 H 11.393584 12.429552 12.314374 11.138538 9.977083 36 H 6.240267 7.312731 7.305577 6.221768 4.924716 37 H 2.888268 4.217721 5.256774 5.291444 4.302002 38 H 1.085148 2.132430 3.387827 3.879196 3.410123 39 H 2.150608 1.084946 2.158380 3.413045 3.878623 40 H 3.879256 3.412968 2.158777 1.085083 2.150416 41 H 3.398737 3.878310 3.398045 2.148531 1.084682 42 H 8.221555 9.378182 9.523541 8.544992 7.262471 43 H 7.697535 8.961116 9.364864 8.599684 7.276499 31 32 33 34 35 31 C 0.000000 32 H 15.225512 0.000000 33 H 12.895687 4.163899 0.000000 34 H 12.077141 4.921893 3.518568 0.000000 35 H 13.529661 5.488240 6.994176 4.271838 0.000000 36 H 8.622323 6.662034 5.415060 4.527190 5.884712 37 H 6.588157 10.683022 7.294294 7.067490 10.237194 38 H 4.580504 12.424462 9.274772 8.991331 11.690066 39 H 2.670562 14.552797 11.629845 11.169719 13.422086 40 H 2.673266 13.203134 11.420802 10.334823 11.235904 41 H 4.597588 10.786728 8.983494 7.899110 9.070325 42 H 10.847709 4.590702 3.833085 4.505510 6.125059 43 H 10.742692 5.157623 2.779486 4.413892 7.179333 36 37 38 39 40 36 H 0.000000 37 H 5.544114 0.000000 38 H 6.587723 2.233428 0.000000 39 H 8.311480 4.668507 2.458355 0.000000 40 H 6.553180 6.314872 4.964207 4.306418 0.000000 41 H 4.125161 4.781710 4.303082 4.963238 2.484475 42 H 2.691629 7.031275 8.358061 10.290467 8.915266 43 H 3.393875 6.048987 7.608660 9.757820 9.165743 41 42 43 41 H 0.000000 42 H 6.566997 0.000000 43 H 6.807549 1.784662 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): 0.3397506 0.0578717 0.0550267 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 2815.7339976510 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.6891623060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000169 -0.000080 0.000032 Rot= 1.000000 0.000001 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2048 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3185 1050. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404142 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001477 0.000005252 -0.000006619 2 9 -0.000002328 0.000001078 0.000001814 3 9 -0.000003427 0.000001190 -0.000001078 4 8 0.000006174 0.000010587 0.000001819 5 1 -0.000007363 -0.000002430 -0.000000102 6 7 -0.000005898 0.000000927 0.000000858 7 7 -0.000008517 0.000003283 0.000002338 8 7 0.000004697 0.000004557 0.000001467 9 7 -0.000003866 -0.000003562 -0.000000812 10 7 0.000001479 -0.000002159 -0.000002624 11 6 0.000006540 -0.000006664 0.000003563 12 6 0.000001016 0.000001710 -0.000006223 13 6 0.000002895 0.000006360 -0.000004211 14 6 0.000004244 -0.000019714 0.000003793 15 6 -0.000007308 0.000012833 -0.000006635 16 6 -0.000005400 -0.000007489 0.000003084 17 6 0.000005755 0.000000801 0.000002015 18 6 0.000000111 0.000000008 0.000000087 19 6 -0.000005926 -0.000001647 -0.000003341 20 6 0.000005523 -0.000002085 0.000003418 21 6 0.000000452 0.000003295 0.000001947 22 6 -0.000000630 -0.000003703 0.000001682 23 6 0.000001605 -0.000000963 0.000007062 24 6 0.000001438 -0.000000693 -0.000006193 25 6 0.000002116 -0.000001211 -0.000000765 26 6 -0.000002535 0.000001844 0.000005311 27 6 0.000003099 -0.000002897 -0.000005690 28 6 -0.000000212 0.000000980 0.000000787 29 6 0.000001720 -0.000004645 -0.000001975 30 6 0.000000368 0.000004959 0.000003813 31 6 0.000000034 0.000000878 0.000003866 32 1 -0.000001315 0.000000605 0.000000099 33 1 0.000000782 -0.000000416 -0.000002768 34 1 0.000001524 -0.000000357 -0.000002603 35 1 -0.000000958 0.000001486 0.000000527 36 1 0.000001143 -0.000000186 0.000000370 37 1 0.000002109 0.000000590 -0.000000706 38 1 0.000000411 -0.000001255 0.000000366 39 1 0.000000987 -0.000001231 0.000001131 40 1 -0.000000219 0.000000496 0.000000466 41 1 0.000000150 -0.000000858 0.000000498 42 1 -0.000001381 0.000000889 0.000001106 43 1 -0.000000568 -0.000000443 -0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019714 RMS 0.000003930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008777 RMS 0.000001910 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.65D-08 DEPred=-1.57D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.70D-04 DXMaxT set to 3.86D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00424 0.00551 0.00945 0.01066 0.01160 Eigenvalues --- 0.01286 0.01502 0.01576 0.01654 0.01791 Eigenvalues --- 0.01817 0.01829 0.02017 0.02055 0.02062 Eigenvalues --- 0.02073 0.02110 0.02123 0.02125 0.02131 Eigenvalues --- 0.02165 0.02166 0.02180 0.02197 0.02200 Eigenvalues --- 0.02233 0.02245 0.02288 0.02344 0.02415 Eigenvalues --- 0.02454 0.02502 0.02551 0.03182 0.04127 Eigenvalues --- 0.05446 0.05529 0.06479 0.06815 0.07628 Eigenvalues --- 0.07941 0.08335 0.09211 0.12680 0.13295 Eigenvalues --- 0.15795 0.15828 0.15924 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16021 0.16133 Eigenvalues --- 0.16321 0.17403 0.21526 0.22036 0.22277 Eigenvalues --- 0.22845 0.22997 0.23466 0.23610 0.23727 Eigenvalues --- 0.23984 0.24016 0.24795 0.24894 0.24990 Eigenvalues --- 0.24998 0.25160 0.25477 0.25893 0.26220 Eigenvalues --- 0.26950 0.28480 0.29905 0.33052 0.34323 Eigenvalues --- 0.34398 0.34885 0.34930 0.35254 0.35295 Eigenvalues --- 0.35309 0.35368 0.35389 0.35519 0.35715 Eigenvalues --- 0.35740 0.35908 0.36188 0.36675 0.38850 Eigenvalues --- 0.40487 0.41011 0.41271 0.41577 0.42316 Eigenvalues --- 0.43546 0.43841 0.44387 0.45327 0.45433 Eigenvalues --- 0.46447 0.46511 0.46620 0.47038 0.48102 Eigenvalues --- 0.48797 0.49661 0.51417 0.52220 0.52951 Eigenvalues --- 0.53472 0.53905 0.54293 0.55684 0.56411 Eigenvalues --- 0.59993 0.66320 1.26158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.81846764D-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: 1.74694 -0.74694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038261 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36154 -0.00001 -0.00001 -0.00002 -0.00003 3.36151 R2 3.19470 0.00000 0.00001 0.00000 0.00001 3.19471 R3 2.54593 -0.00000 -0.00001 0.00000 -0.00000 2.54593 R4 2.58798 -0.00000 -0.00001 -0.00001 -0.00002 2.58796 R5 1.82705 0.00001 0.00002 0.00000 0.00002 1.82708 R6 2.66794 -0.00001 -0.00001 -0.00001 -0.00002 2.66792 R7 2.56911 -0.00000 -0.00000 -0.00000 -0.00001 2.56911 R8 2.49372 -0.00001 -0.00001 0.00000 -0.00001 2.49371 R9 2.55394 -0.00000 -0.00000 -0.00000 -0.00000 2.55394 R10 2.49465 0.00000 -0.00000 0.00000 0.00000 2.49465 R11 2.54544 0.00000 0.00001 0.00000 0.00001 2.54545 R12 2.71808 -0.00000 -0.00001 0.00001 -0.00000 2.71807 R13 2.53345 -0.00000 -0.00001 0.00000 -0.00001 2.53345 R14 2.53370 -0.00000 -0.00001 0.00000 -0.00001 2.53369 R15 2.19737 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00001 0.00001 2.92598 R19 2.05562 0.00000 0.00001 -0.00000 0.00001 2.05563 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95628 0.00001 0.00002 0.00002 0.00003 2.95631 R22 2.78643 0.00000 0.00000 -0.00001 -0.00001 2.78643 R23 2.64041 0.00000 0.00001 -0.00000 0.00001 2.64042 R24 2.63690 -0.00000 -0.00000 0.00000 0.00000 2.63690 R25 2.62459 -0.00000 0.00000 -0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 -0.00000 -0.00001 -0.00000 -0.00001 2.64453 R28 2.60669 -0.00000 -0.00001 -0.00000 -0.00002 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58313 0.00000 0.00000 0.00001 0.00001 2.58314 R31 2.61538 -0.00000 -0.00001 -0.00000 -0.00001 2.61537 R32 2.04962 -0.00000 0.00000 0.00000 0.00000 2.04962 R33 2.64696 -0.00000 -0.00000 0.00000 0.00000 2.64696 R34 2.04489 -0.00000 0.00000 -0.00000 -0.00000 2.04489 R35 2.77707 0.00000 -0.00000 0.00001 0.00001 2.77707 R36 2.64931 0.00000 -0.00000 0.00000 0.00000 2.64931 R37 2.65067 0.00000 0.00000 0.00000 0.00001 2.65067 R38 2.62045 -0.00000 -0.00001 -0.00000 -0.00001 2.62044 R39 2.05063 0.00000 0.00001 -0.00000 0.00000 2.05064 R40 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R41 2.05025 0.00000 0.00000 0.00000 0.00001 2.05026 R42 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R43 2.70214 0.00000 0.00000 0.00000 0.00001 2.70215 R44 2.61900 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R45 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04975 -0.00000 0.00000 -0.00000 -0.00000 2.04975 A1 1.55105 -0.00000 -0.00000 0.00000 0.00000 1.55105 A2 1.89922 0.00000 -0.00000 0.00001 0.00001 1.89923 A3 1.78693 -0.00000 -0.00000 -0.00001 -0.00001 1.78692 A4 1.78426 -0.00000 -0.00001 0.00000 -0.00001 1.78425 A5 1.91657 -0.00000 0.00001 -0.00001 -0.00000 1.91657 A6 2.10803 -0.00000 -0.00001 0.00000 -0.00001 2.10802 A7 2.24984 0.00000 0.00000 -0.00000 -0.00000 2.24983 A8 1.95642 0.00000 -0.00000 0.00000 -0.00000 1.95641 A9 2.01168 0.00000 0.00001 0.00000 0.00001 2.01169 A10 2.15061 -0.00000 -0.00001 -0.00000 -0.00001 2.15060 A11 2.12086 -0.00000 -0.00000 0.00000 -0.00000 2.12086 A12 1.92521 0.00000 -0.00000 0.00001 0.00001 1.92522 A13 2.21910 -0.00000 -0.00001 -0.00001 -0.00002 2.21908 A14 2.13887 0.00000 0.00001 0.00000 0.00002 2.13888 A15 1.93163 -0.00000 -0.00001 0.00000 -0.00001 1.93162 A16 1.88015 0.00000 0.00002 -0.00000 0.00002 1.88017 A17 1.91780 -0.00000 -0.00002 0.00000 -0.00002 1.91778 A18 1.92808 -0.00000 -0.00001 -0.00001 -0.00001 1.92807 A19 1.88895 0.00000 0.00001 0.00000 0.00001 1.88896 A20 1.91746 0.00000 0.00001 -0.00000 0.00000 1.91746 A21 1.82872 0.00000 0.00002 0.00002 0.00005 1.82876 A22 1.95190 -0.00000 0.00003 -0.00001 0.00002 1.95191 A23 1.96037 -0.00000 -0.00001 -0.00001 -0.00002 1.96035 A24 1.90506 -0.00000 -0.00003 -0.00000 -0.00003 1.90504 A25 1.95140 0.00000 -0.00001 -0.00000 -0.00001 1.95139 A26 1.86724 -0.00000 -0.00001 0.00001 -0.00000 1.86724 A27 2.08519 -0.00000 0.00003 -0.00002 0.00000 2.08519 A28 2.12150 0.00000 -0.00003 0.00002 -0.00002 2.12149 A29 2.07147 0.00000 0.00000 0.00001 0.00001 2.07148 A30 2.07748 -0.00000 -0.00001 -0.00001 -0.00002 2.07746 A31 2.13199 0.00000 0.00002 0.00001 0.00003 2.13203 A32 2.07159 0.00000 -0.00001 -0.00000 -0.00002 2.07158 A33 2.06822 -0.00000 -0.00000 -0.00000 -0.00001 2.06821 A34 2.09138 -0.00000 -0.00001 -0.00000 -0.00001 2.09137 A35 2.12237 0.00000 0.00001 0.00000 0.00002 2.12238 A36 2.06282 -0.00000 -0.00001 0.00000 -0.00001 2.06282 A37 2.07022 0.00000 0.00001 0.00000 0.00002 2.07024 A38 2.14874 -0.00000 -0.00001 -0.00001 -0.00001 2.14873 A39 2.10816 0.00000 0.00001 0.00000 0.00001 2.10817 A40 2.05982 0.00000 -0.00001 0.00002 0.00001 2.05983 A41 2.10255 -0.00000 0.00001 -0.00000 0.00000 2.10255 A42 2.11945 -0.00000 -0.00000 -0.00001 -0.00001 2.11944 A43 2.22332 -0.00000 -0.00000 -0.00001 -0.00001 2.22330 A44 2.04778 0.00000 0.00000 0.00001 0.00001 2.04779 A45 2.01209 0.00000 -0.00000 0.00000 0.00000 2.01209 A46 1.96711 0.00000 0.00001 0.00000 0.00001 1.96712 A47 2.19504 -0.00000 -0.00000 -0.00000 -0.00000 2.19504 A48 2.11967 0.00000 -0.00001 0.00001 -0.00000 2.11966 A49 1.94891 -0.00000 -0.00001 -0.00000 -0.00001 1.94890 A50 2.10270 0.00000 0.00000 -0.00001 -0.00000 2.10270 A51 2.23141 0.00000 0.00000 0.00001 0.00001 2.23142 A52 2.00121 0.00000 0.00001 -0.00001 -0.00000 2.00121 A53 2.09532 -0.00000 -0.00001 -0.00000 -0.00001 2.09531 A54 2.18654 0.00000 0.00001 0.00001 0.00002 2.18656 A55 2.12174 0.00000 -0.00000 0.00001 0.00000 2.12174 A56 2.07966 0.00000 0.00000 0.00000 0.00000 2.07966 A57 2.08179 -0.00000 -0.00000 -0.00001 -0.00001 2.08178 A58 2.10466 0.00000 0.00000 0.00000 0.00000 2.10466 A59 2.10615 0.00000 0.00000 0.00001 0.00001 2.10615 A60 2.07230 -0.00000 -0.00000 -0.00001 -0.00001 2.07229 A61 2.08822 0.00000 0.00000 0.00000 0.00000 2.08822 A62 2.10233 -0.00000 -0.00000 -0.00000 -0.00000 2.10233 A63 2.09263 -0.00000 -0.00000 0.00000 -0.00000 2.09262 A64 2.09870 -0.00000 -0.00000 -0.00000 -0.00001 2.09869 A65 2.09118 0.00000 0.00000 0.00000 0.00000 2.09119 A66 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A67 2.08791 0.00000 0.00000 0.00000 0.00001 2.08791 A68 2.09230 -0.00000 -0.00000 0.00000 -0.00000 2.09230 A69 2.10298 -0.00000 -0.00000 -0.00000 -0.00000 2.10297 A70 2.10509 -0.00000 -0.00000 0.00000 0.00000 2.10509 A71 2.07769 -0.00000 -0.00000 0.00000 -0.00000 2.07769 A72 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A73 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 A74 3.14128 -0.00000 -0.00031 0.00029 -0.00001 3.14127 D1 -0.00684 -0.00000 0.00007 -0.00008 -0.00001 -0.00685 D2 3.07883 -0.00000 0.00005 -0.00002 0.00003 3.07886 D3 -0.00042 0.00000 -0.00007 0.00008 0.00000 -0.00041 D4 3.12344 0.00000 -0.00001 0.00006 0.00005 3.12349 D5 -2.88018 0.00000 0.00002 0.00012 0.00014 -2.88004 D6 -0.81871 0.00000 0.00002 0.00013 0.00015 -0.81856 D7 1.28112 -0.00000 0.00002 0.00012 0.00014 1.28126 D8 0.00394 -0.00000 0.00006 -0.00017 -0.00011 0.00383 D9 3.13681 0.00000 -0.00002 0.00002 0.00001 3.13681 D10 -0.01169 0.00000 -0.00002 0.00007 0.00005 -0.01163 D11 3.12932 0.00000 -0.00004 0.00007 0.00003 3.12935 D12 -0.01230 -0.00000 0.00006 -0.00014 -0.00008 -0.01237 D13 -3.02423 -0.00000 0.00007 -0.00005 0.00003 -3.02421 D14 0.00516 0.00000 -0.00008 0.00019 0.00012 0.00528 D15 -3.12787 -0.00000 -0.00000 0.00000 -0.00000 -3.12787 D16 0.01592 0.00000 -0.00003 0.00004 0.00001 0.01593 D17 -3.12512 0.00000 -0.00001 0.00005 0.00004 -3.12509 D18 3.01427 -0.00000 -0.00004 -0.00005 -0.00010 3.01418 D19 -0.12676 -0.00000 -0.00003 -0.00005 -0.00008 -0.12684 D20 1.74634 -0.00000 -0.00001 -0.00008 -0.00009 1.74624 D21 -0.36318 -0.00000 -0.00001 -0.00007 -0.00009 -0.36327 D22 -2.45167 -0.00000 -0.00002 -0.00007 -0.00010 -2.45177 D23 -1.23830 -0.00000 0.00000 0.00003 0.00003 -1.23827 D24 2.93537 0.00000 0.00000 0.00003 0.00003 2.93541 D25 0.84688 -0.00000 -0.00001 0.00003 0.00003 0.84690 D26 0.01245 0.00000 -0.00005 0.00006 0.00001 0.01246 D27 -3.07595 0.00000 -0.00003 0.00000 -0.00003 -3.07598 D28 -0.01305 -0.00000 -0.00001 0.00000 -0.00000 -0.01306 D29 -3.13923 -0.00000 0.00000 -0.00003 -0.00003 -3.13926 D30 1.20781 -0.00000 -0.00006 0.00009 0.00002 1.20783 D31 -0.88522 -0.00000 -0.00010 0.00009 -0.00001 -0.88523 D32 -2.94761 0.00000 -0.00006 0.00008 0.00002 -2.94759 D33 -2.99456 0.00000 -0.00005 0.00008 0.00004 -2.99452 D34 1.19559 -0.00000 -0.00008 0.00009 0.00001 1.19560 D35 -0.86680 0.00000 -0.00005 0.00008 0.00004 -0.86676 D36 -0.89465 0.00000 -0.00003 0.00008 0.00004 -0.89461 D37 -2.98768 -0.00000 -0.00007 0.00008 0.00001 -2.98767 D38 1.23311 0.00000 -0.00003 0.00007 0.00004 1.23315 D39 -0.08502 -0.00000 -0.00005 0.00000 -0.00005 -0.08508 D40 -3.11757 -0.00000 0.00003 -0.00004 -0.00001 -3.11758 D41 1.93031 0.00000 -0.00002 0.00002 -0.00000 1.93031 D42 -1.10223 0.00000 0.00006 -0.00002 0.00004 -1.10219 D43 -2.23843 0.00000 -0.00006 0.00002 -0.00004 -2.23846 D44 1.01221 0.00000 0.00003 -0.00002 0.00001 1.01222 D45 0.13076 -0.00000 -0.00005 -0.00014 -0.00019 0.13057 D46 -3.00967 0.00000 -0.00004 -0.00011 -0.00015 -3.00982 D47 -1.91945 -0.00000 -0.00007 -0.00016 -0.00023 -1.91968 D48 1.22331 -0.00000 -0.00006 -0.00012 -0.00018 1.22312 D49 2.27891 -0.00000 -0.00002 -0.00016 -0.00019 2.27872 D50 -0.86152 -0.00000 -0.00002 -0.00013 -0.00014 -0.86166 D51 -3.06244 0.00000 0.00004 -0.00002 0.00003 -3.06241 D52 0.00829 -0.00000 -0.00002 -0.00004 -0.00006 0.00823 D53 -0.02676 0.00000 -0.00004 0.00002 -0.00002 -0.02678 D54 3.04397 -0.00000 -0.00010 -0.00000 -0.00011 3.04387 D55 0.02525 -0.00000 0.00002 -0.00003 -0.00002 0.02523 D56 3.11086 -0.00000 -0.00006 0.00007 0.00001 3.11086 D57 -3.00813 -0.00000 0.00010 -0.00007 0.00003 -3.00811 D58 0.07748 0.00000 0.00002 0.00003 0.00005 0.07753 D59 3.13809 0.00000 0.00000 0.00001 0.00002 3.13811 D60 -0.05672 -0.00000 0.00002 -0.00004 -0.00002 -0.05674 D61 0.06488 0.00000 0.00006 0.00004 0.00010 0.06499 D62 -3.12993 0.00000 0.00008 -0.00002 0.00006 -3.12986 D63 -3.10543 -0.00000 0.00003 -0.00005 -0.00002 -3.10545 D64 0.09116 -0.00000 0.00000 -0.00001 -0.00001 0.09115 D65 0.09007 0.00000 0.00001 0.00001 0.00002 0.09009 D66 -2.99653 0.00000 -0.00002 0.00005 0.00003 -2.99650 D67 -0.03923 0.00000 -0.00002 0.00004 0.00002 -0.03922 D68 3.04472 0.00000 0.00000 0.00000 0.00001 3.04473 D69 3.04019 0.00000 -0.00007 0.00004 -0.00003 3.04016 D70 -0.04406 -0.00000 0.00001 -0.00006 -0.00005 -0.04412 D71 0.07156 0.00000 0.00003 -0.00002 0.00001 0.07157 D72 -3.13051 0.00000 0.00001 0.00004 0.00005 -3.13045 D73 -3.07117 -0.00000 0.00002 -0.00006 -0.00003 -3.07120 D74 0.00995 0.00000 0.00000 0.00001 0.00001 0.00995 D75 0.00773 -0.00000 0.00006 -0.00006 -0.00000 0.00772 D76 3.13298 -0.00000 0.00005 -0.00003 0.00002 3.13300 D77 -3.11451 -0.00000 -0.00001 -0.00004 -0.00005 -3.11456 D78 0.01074 -0.00000 -0.00002 -0.00001 -0.00002 0.01071 D79 -2.97562 -0.00000 -0.00014 -0.00031 -0.00045 -2.97607 D80 0.16373 -0.00000 -0.00013 -0.00031 -0.00044 0.16329 D81 0.18313 -0.00000 -0.00013 -0.00035 -0.00048 0.18265 D82 -2.96071 -0.00000 -0.00012 -0.00035 -0.00047 -2.96117 D83 -3.13809 -0.00000 0.00001 -0.00001 -0.00001 -3.13810 D84 0.01725 -0.00000 -0.00000 -0.00004 -0.00004 0.01721 D85 0.00575 -0.00000 -0.00001 -0.00001 -0.00002 0.00573 D86 -3.12210 -0.00000 -0.00002 -0.00003 -0.00005 -3.12215 D87 3.13837 0.00000 -0.00000 0.00001 0.00001 3.13838 D88 -0.00114 -0.00000 -0.00001 0.00001 -0.00000 -0.00114 D89 -0.00542 0.00000 0.00001 0.00001 0.00002 -0.00539 D90 3.13826 0.00000 0.00000 0.00001 0.00001 3.13827 D91 -0.00207 0.00000 -0.00000 0.00001 0.00001 -0.00206 D92 -3.13894 -0.00000 -0.00000 -0.00001 -0.00001 -3.13895 D93 3.12604 0.00000 0.00001 0.00003 0.00004 3.12607 D94 -0.01084 0.00000 0.00001 0.00001 0.00002 -0.01081 D95 -0.00201 0.00000 0.00001 -0.00000 0.00001 -0.00200 D96 -3.14147 0.00000 0.00001 -0.00001 0.00001 -3.14147 D97 3.13489 0.00000 0.00001 0.00001 0.00002 3.13491 D98 -0.00457 0.00000 0.00001 0.00001 0.00002 -0.00455 D99 0.00234 -0.00000 -0.00001 0.00000 -0.00001 0.00233 D100 -3.14102 -0.00000 -0.00001 -0.00000 -0.00001 -3.14102 D101 -3.14139 -0.00000 -0.00001 0.00001 -0.00001 -3.14139 D102 -0.00156 -0.00000 -0.00001 0.00000 -0.00000 -0.00156 D103 0.00141 -0.00000 -0.00000 -0.00001 -0.00001 0.00140 D104 3.14089 0.00000 0.00001 -0.00000 0.00001 3.14089 D105 -3.13841 -0.00000 -0.00000 -0.00001 -0.00001 -3.13842 D106 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002259 0.000006 NO RMS Displacement 0.000383 0.000004 NO Predicted change in Energy=-5.834072D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182348 5.327318 7.763597 2 9 0 -0.090506 7.409695 1.285717 3 9 0 2.998291 10.136549 4.855327 4 8 0 2.692313 5.903294 5.077336 5 1 0 1.741595 5.735113 5.025909 6 7 0 4.825970 6.199980 1.542019 7 7 0 4.812242 8.210070 2.582264 8 7 0 4.680548 7.207758 3.479227 9 7 0 1.877057 7.709300 8.781288 10 7 0 -0.081891 9.165857 15.978143 11 6 0 4.899223 7.553693 1.440203 12 6 0 4.679141 6.021441 2.841230 13 6 0 4.408127 7.489507 4.863146 14 6 0 2.903843 7.295768 5.174616 15 6 0 2.056266 8.087821 4.125020 16 6 0 1.302620 7.386890 3.180025 17 6 0 0.629655 8.096516 2.193859 18 6 0 0.634140 9.495631 2.164752 19 6 0 1.417279 10.164000 3.082737 20 6 0 2.132050 9.477498 4.024195 21 6 0 2.547155 7.824849 6.503915 22 6 0 2.192794 7.101024 7.629059 23 6 0 1.758066 5.486823 9.392264 24 6 0 1.642912 6.831467 9.767318 25 6 0 1.278381 7.310498 11.107939 26 6 0 1.218027 6.441599 12.206505 27 6 0 0.867676 6.914752 13.461996 28 6 0 0.573867 8.274725 13.633360 29 6 0 0.635826 9.153748 12.542399 30 6 0 0.986703 8.670124 11.291902 31 6 0 0.212333 8.766564 14.926437 32 1 0 5.027787 8.070940 0.499324 33 1 0 4.569690 5.082015 3.361906 34 1 0 1.276912 6.304067 3.151027 35 1 0 -0.018197 10.005053 1.455732 36 1 0 2.557963 8.902001 6.630443 37 1 0 1.593892 4.610169 10.005028 38 1 0 1.456669 5.389054 12.093584 39 1 0 0.824023 6.240857 14.311157 40 1 0 0.407725 10.205376 12.681889 41 1 0 1.037595 9.339562 10.439965 42 1 0 4.707496 8.517155 5.057071 43 1 0 4.979394 6.809882 5.500168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173918 0.000000 3 F 5.679129 5.451469 0.000000 4 O 2.794246 4.938593 4.250100 0.000000 5 H 2.802766 4.488859 4.580504 0.966847 0.000000 6 N 6.816034 5.069600 5.460311 4.139926 4.676212 7 N 6.486357 5.134061 3.488346 4.005084 4.639579 8 N 5.304044 5.255019 3.647116 2.865075 3.632953 9 N 2.608206 7.755298 4.749934 4.200662 4.244836 10 N 9.345583 14.797012 11.582176 11.711879 11.620952 11 C 7.233497 4.994196 4.684844 4.563223 5.112254 12 C 5.562867 5.205421 4.880159 2.993596 3.672054 13 C 4.247560 5.748223 2.999089 2.346479 3.196057 14 C 3.331392 4.909444 2.860228 1.411804 1.951557 15 C 4.568974 3.623552 2.370241 2.466499 2.538868 16 C 5.101460 2.351537 3.639032 2.780664 2.515622 17 C 6.411029 1.347248 4.105555 4.168839 3.851381 18 C 7.149745 2.376751 3.638568 5.062026 4.853264 19 C 6.774163 3.617858 2.375379 4.874192 4.847281 20 C 5.586560 4.088377 1.369490 3.768014 3.893755 21 C 2.820912 5.861672 2.874948 2.397618 2.683361 22 C 1.778833 6.748831 4.190086 2.862755 2.974169 23 C 1.690566 8.534094 6.613766 4.434509 4.373440 24 C 2.562879 8.676211 6.073572 4.894760 4.867513 25 C 3.991839 9.917647 7.073882 6.351976 6.299801 26 C 4.680915 11.041426 8.417946 7.299886 7.234238 27 C 6.059708 12.223946 9.433677 8.640305 8.562876 28 C 6.762288 12.395723 9.295057 9.127817 9.049941 29 C 6.314289 11.414121 8.101741 8.397723 8.331111 30 C 5.005282 10.142623 6.901188 7.013222 6.960375 31 C 8.186308 13.711384 10.538770 10.552412 10.466556 32 H 8.270046 5.220401 5.230713 5.577753 6.061775 33 H 5.013428 5.607681 5.499810 2.672404 3.345678 34 H 4.801006 2.563518 4.533840 2.423767 2.013659 35 H 8.155537 2.601925 4.546838 6.106333 5.837416 36 H 3.768751 6.148777 2.206589 3.379709 3.642823 37 H 2.425818 9.311333 7.683270 5.211607 5.106754 38 H 4.390809 11.103455 8.792478 7.142758 7.081876 39 H 6.749084 13.109715 10.455457 9.426978 9.344172 40 H 7.150828 11.744650 8.244443 9.030863 8.965294 41 H 4.956966 9.423229 5.972244 6.580563 6.542146 42 H 4.886380 6.202452 2.363159 3.300551 4.066607 43 H 3.891603 6.620065 3.925214 2.496283 3.444328 6 7 8 9 10 6 N 0.000000 7 N 2.263352 0.000000 8 N 2.188502 1.351487 0.000000 9 N 7.961228 6.877062 6.018551 0.000000 10 N 15.533358 14.293903 13.518058 7.599589 0.000000 11 C 1.359512 1.320114 2.079690 7.940355 15.451935 12 C 1.319615 2.207912 1.346993 6.781212 14.322474 13 C 3.587110 2.425891 1.438342 4.669739 12.104279 14 C 4.253362 3.346375 2.457391 3.772715 11.363452 15 C 4.231678 3.160767 2.842255 4.675064 12.092577 16 C 4.062736 3.654093 3.395881 5.639864 12.995130 17 C 4.650893 4.202117 4.341865 6.715666 13.843998 18 C 5.368478 4.391301 4.830696 6.965226 13.835867 19 C 5.450362 3.948935 4.421029 6.221771 13.020572 20 C 4.915336 3.296812 3.455945 5.081484 12.161231 21 C 5.696808 4.545148 3.752454 2.376722 9.923264 22 C 6.693097 5.793240 4.839568 1.340642 8.896344 23 C 8.458545 7.944820 6.816636 2.307998 7.764955 24 C 8.842295 7.973092 6.993491 1.340772 6.855558 25 C 10.262819 9.272785 8.353594 2.435315 5.386240 26 C 11.260857 10.424581 9.420267 3.711266 4.830799 27 C 12.580336 11.645000 10.690160 4.853781 3.507156 28 C 12.984047 11.836162 11.004984 5.055750 2.592709 29 C 12.136326 10.841460 10.113740 4.215808 3.509929 30 C 10.765770 9.523875 8.764753 2.831801 4.832029 31 C 14.388038 13.185123 12.386825 6.453834 1.162794 32 H 2.151380 2.098680 3.121775 8.868417 16.337121 33 H 2.151166 3.232863 2.131862 6.597166 14.052914 34 H 3.898147 4.056464 3.536822 5.833927 13.212536 35 H 6.160518 5.274864 5.830746 7.907354 14.546778 36 H 6.191675 4.684901 4.160047 2.551921 9.716890 37 H 9.197627 8.855196 7.672092 3.344000 7.696795 38 H 11.106093 10.472975 9.375938 4.065903 5.632158 39 H 13.381635 12.543948 11.538561 5.817616 3.486423 40 H 12.635696 11.197475 10.579779 4.858397 3.490790 41 H 10.167704 8.790175 8.140490 2.472582 5.652861 42 H 4.211761 2.495986 2.050571 4.746978 11.942732 43 H 4.007801 3.240776 2.081302 4.604258 11.872455 11 12 13 14 15 11 C 0.000000 12 C 2.087848 0.000000 13 C 3.458589 2.513327 0.000000 14 C 4.241923 3.196918 1.548360 0.000000 15 C 3.946637 3.577361 2.536545 1.564413 0.000000 16 C 3.998795 3.657886 3.533780 2.559416 1.397248 17 C 4.369424 4.596015 4.665876 3.833802 2.400974 18 C 4.742049 5.374909 5.054587 4.364657 2.801254 19 C 4.651403 5.278149 4.389526 3.848712 2.409394 20 C 4.246797 4.453247 3.136316 2.584391 1.395389 21 C 5.589896 4.605748 2.503556 1.474514 2.443209 22 C 6.769904 5.501884 3.564953 2.562773 3.642896 23 C 8.796255 7.192673 5.616624 4.730078 5.882004 24 C 8.970285 7.605625 5.668362 4.785230 5.795240 25 C 10.326411 9.031352 6.987474 6.151964 7.068981 26 C 11.432464 9.993209 8.074637 7.281418 8.289939 27 C 12.695871 11.319274 9.316939 8.542355 9.485144 28 C 12.957688 11.764380 9.603893 8.828222 9.625018 29 C 11.999812 10.966878 8.716127 7.929704 8.602681 30 C 10.658809 9.594972 7.377594 6.556330 7.269611 31 C 14.328870 13.173470 10.977494 10.222792 10.978679 32 H 1.081354 3.131536 4.445783 5.193302 4.687846 33 H 3.148131 1.079632 2.841802 3.310840 3.991806 34 H 4.196382 3.427975 3.760469 2.779440 2.176657 35 H 5.494582 6.312983 6.126238 5.450564 3.886422 36 H 5.851327 5.211061 2.922599 2.195234 2.681741 37 H 9.640839 7.926567 6.530655 5.679902 6.847069 38 H 11.403130 9.817856 8.087165 7.321338 8.434505 39 H 13.564375 12.102451 10.181839 9.429468 10.425310 40 H 12.392760 11.514725 9.193036 8.429447 8.967817 41 H 9.954759 9.056024 6.773780 5.948435 6.517904 42 H 3.747900 3.337565 1.087791 2.181460 2.842898 43 H 4.128317 2.789578 1.092718 2.156382 3.474024 16 17 18 19 20 16 C 0.000000 17 C 1.388875 0.000000 18 C 2.434016 1.399425 0.000000 19 C 2.781178 2.384313 1.379392 0.000000 20 C 2.402336 2.741246 2.387800 1.366940 0.000000 21 C 3.576160 4.725166 5.027870 4.295661 3.008749 22 C 4.546210 5.742456 6.166213 5.536450 4.318143 23 C 6.512265 7.739563 8.340904 7.861441 6.699367 24 C 6.619419 7.744954 8.118768 7.472637 6.342255 25 C 7.928318 8.972150 9.228783 8.518546 7.456813 26 C 9.076236 10.165530 10.512128 9.855918 8.775097 27 C 10.301991 11.332437 11.590651 10.889844 9.860953 28 C 10.516251 11.441025 11.533569 10.751574 9.808703 29 C 9.550939 10.402406 10.383277 9.545495 8.654669 30 C 8.218822 9.123097 9.171185 8.355085 7.401570 31 C 11.877306 12.757024 12.789451 11.986574 11.092773 32 H 4.640147 4.713351 4.909943 4.908227 4.773722 33 H 4.002409 5.096609 6.033386 5.986836 5.069614 34 H 1.083517 2.132600 3.401761 3.863088 3.400639 35 H 3.401841 2.146406 1.089846 2.175547 3.391000 36 H 3.972006 4.904126 4.898560 3.934466 2.702800 37 H 7.373987 8.608062 9.287561 8.876618 7.729869 38 H 9.136006 10.296545 10.776002 10.197893 9.071193 39 H 11.200203 12.260104 12.576357 11.908838 10.863166 40 H 9.951388 10.700249 10.543490 9.652183 8.857696 41 H 7.522625 8.349242 8.286512 7.413006 6.509913 42 H 4.048948 5.000371 5.090693 4.175598 2.936327 43 H 4.385735 5.613140 6.100778 5.457357 4.171575 21 22 23 24 25 21 C 0.000000 22 C 1.383994 0.000000 23 C 3.798892 2.429718 0.000000 24 C 3.529059 2.224226 1.400711 0.000000 25 C 4.803267 3.603143 2.549398 1.469564 0.000000 26 C 6.016601 4.726312 3.020462 2.506424 1.401955 27 C 7.215526 5.984463 4.403918 3.776053 2.422165 28 C 7.411156 6.328518 5.211681 4.262879 2.793533 29 C 6.471664 5.547858 4.962772 3.756100 2.422420 30 C 5.106302 4.163310 3.786427 2.477020 1.402676 31 C 8.790739 7.742608 6.616121 5.692773 4.223448 32 H 6.501478 7.733760 9.821055 9.944314 11.277368 33 H 4.635300 5.285321 6.665907 7.256439 8.706312 34 H 3.894632 4.639693 6.312879 6.647361 8.020309 35 H 6.067823 7.171599 9.303658 9.050602 10.104793 36 H 1.084612 2.091434 4.464407 3.868386 4.921197 37 H 4.847749 3.494034 1.082107 2.234519 2.933895 38 H 6.194082 4.837841 2.719840 2.743493 2.166848 39 H 8.150536 6.874872 5.063251 4.654662 3.407519 40 H 6.957832 6.193107 5.908451 4.626411 3.408179 41 H 4.479466 3.774484 4.057136 2.666347 2.149713 42 H 2.690673 3.865782 6.056066 5.866825 7.058884 43 H 2.820187 3.518818 5.222629 5.416747 6.737597 26 27 28 29 30 26 C 0.000000 27 C 1.386679 0.000000 28 C 2.410645 1.401862 0.000000 29 C 2.794197 2.431567 1.402397 0.000000 30 C 2.419986 2.793708 2.410228 1.385911 0.000000 31 C 3.716842 2.450157 1.429916 2.452121 3.717364 32 H 12.418821 13.662876 13.870178 12.864581 11.539893 33 H 9.555576 10.912179 11.474439 10.785904 9.412606 34 H 9.056714 10.337142 10.689110 9.835118 8.482706 35 H 11.393226 12.429204 12.314187 11.138521 9.977079 36 H 6.240310 7.312752 7.305543 6.221672 4.924614 37 H 2.888237 4.217715 5.256826 5.291526 4.302087 38 H 1.085150 2.132421 3.387823 3.879193 3.410129 39 H 2.150604 1.084949 2.158381 3.413042 3.878621 40 H 3.879253 3.412965 2.158776 1.085085 2.150414 41 H 3.398737 3.878305 3.398043 2.148528 1.084682 42 H 8.221844 9.378415 9.523570 8.544815 7.262287 43 H 7.697952 8.961469 9.365001 8.599611 7.276418 31 32 33 34 35 31 C 0.000000 32 H 15.225442 0.000000 33 H 12.895768 4.163881 0.000000 34 H 12.077148 4.921629 3.518561 0.000000 35 H 13.529483 5.487939 6.994177 4.271842 0.000000 36 H 8.622287 6.661931 5.415041 4.527327 5.884808 37 H 6.588216 10.683023 7.294455 7.067326 10.236898 38 H 4.580502 12.424663 9.275094 8.991045 11.689593 39 H 2.670567 14.552923 11.630091 11.169495 13.421642 40 H 2.673266 13.202867 11.420721 10.335040 11.236020 41 H 4.597588 10.786445 8.983391 7.899375 9.070503 42 H 10.847722 4.590725 3.833113 4.505515 6.125003 43 H 10.742812 5.157621 2.779486 4.413920 7.179311 36 37 38 39 40 36 H 0.000000 37 H 5.544103 0.000000 38 H 6.587833 2.233284 0.000000 39 H 8.311534 4.668468 2.458341 0.000000 40 H 6.553038 6.314976 4.964207 4.306418 0.000000 41 H 4.124977 4.781820 4.303091 4.963237 2.484471 42 H 2.691486 7.031454 8.358552 10.290821 8.914930 43 H 3.393790 6.049308 7.609302 9.758300 9.165515 41 42 43 41 H 0.000000 42 H 6.566587 0.000000 43 H 6.807250 1.784669 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): 0.3397592 0.0578718 0.0550278 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 2815.7479564865 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7031207300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000425 -0.000269 0.000157 Rot= 1.000000 0.000005 -0.000002 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2155 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2463 1716. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404143 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001707 -0.000000394 0.000001034 2 9 -0.000002031 -0.000001220 -0.000000961 3 9 -0.000000397 0.000004161 0.000001918 4 8 -0.000003048 0.000006790 -0.000006439 5 1 0.000004313 0.000000676 -0.000001097 6 7 0.000007148 0.000001570 0.000003072 7 7 0.000006592 -0.000001087 -0.000000547 8 7 -0.000000848 0.000002863 0.000000704 9 7 -0.000001642 -0.000001348 -0.000001999 10 7 0.000000562 -0.000000072 0.000002348 11 6 -0.000010184 0.000001515 -0.000004739 12 6 -0.000003725 -0.000000902 -0.000001341 13 6 0.000000389 -0.000000151 -0.000001706 14 6 0.000005045 -0.000010045 0.000006021 15 6 -0.000002356 0.000009000 -0.000004179 16 6 -0.000001719 -0.000002766 0.000001506 17 6 0.000000065 -0.000003129 0.000001567 18 6 -0.000001695 0.000002422 -0.000001544 19 6 0.000000792 0.000001384 0.000001954 20 6 -0.000003997 -0.000004988 -0.000000241 21 6 -0.000001059 0.000006080 -0.000003013 22 6 -0.000002031 -0.000000579 0.000000940 23 6 0.000001775 -0.000000181 0.000005132 24 6 -0.000000444 -0.000001591 -0.000000894 25 6 0.000000718 -0.000001072 0.000000393 26 6 -0.000000592 -0.000000596 0.000000633 27 6 0.000001555 -0.000002780 0.000000708 28 6 -0.000000125 0.000001139 0.000003242 29 6 0.000000315 -0.000000731 -0.000000601 30 6 0.000002257 0.000001143 0.000001359 31 6 0.000001234 -0.000002609 -0.000003616 32 1 -0.000000707 0.000001274 0.000000218 33 1 0.000000590 0.000001216 -0.000001034 34 1 0.000000648 0.000000331 0.000001773 35 1 -0.000000828 -0.000001044 0.000000728 36 1 0.000000765 -0.000000788 -0.000000228 37 1 0.000001996 0.000000282 -0.000001168 38 1 -0.000000032 0.000000581 0.000000672 39 1 0.000001164 -0.000000063 -0.000000317 40 1 0.000000350 -0.000001153 0.000000154 41 1 -0.000000035 -0.000001093 0.000000430 42 1 -0.000000988 -0.000002484 -0.000000881 43 1 -0.000001498 0.000000438 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010184 RMS 0.000002719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011167 RMS 0.000002109 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -6.94D-09 DEPred=-5.83D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.13D-03 DXMaxT set to 3.86D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00550 0.00883 0.00977 0.01200 Eigenvalues --- 0.01286 0.01515 0.01576 0.01681 0.01791 Eigenvalues --- 0.01821 0.01831 0.02016 0.02050 0.02059 Eigenvalues --- 0.02062 0.02104 0.02123 0.02129 0.02147 Eigenvalues --- 0.02165 0.02167 0.02185 0.02197 0.02200 Eigenvalues --- 0.02234 0.02276 0.02297 0.02355 0.02445 Eigenvalues --- 0.02464 0.02503 0.02574 0.03578 0.04864 Eigenvalues --- 0.05433 0.05543 0.06504 0.06693 0.07730 Eigenvalues --- 0.08003 0.08337 0.09224 0.12778 0.13241 Eigenvalues --- 0.15798 0.15833 0.15921 0.15998 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16117 0.16131 Eigenvalues --- 0.16322 0.17399 0.21649 0.22020 0.22419 Eigenvalues --- 0.22661 0.23024 0.23594 0.23661 0.23897 Eigenvalues --- 0.24017 0.24229 0.24785 0.24895 0.24960 Eigenvalues --- 0.24990 0.25302 0.25669 0.25900 0.26492 Eigenvalues --- 0.27059 0.28684 0.32486 0.33402 0.34281 Eigenvalues --- 0.34404 0.34892 0.35017 0.35254 0.35290 Eigenvalues --- 0.35309 0.35379 0.35499 0.35536 0.35737 Eigenvalues --- 0.35901 0.35993 0.36238 0.36953 0.39984 Eigenvalues --- 0.40494 0.40997 0.41525 0.41761 0.42374 Eigenvalues --- 0.43487 0.44219 0.44620 0.45371 0.45534 Eigenvalues --- 0.46458 0.46594 0.46615 0.47210 0.48067 Eigenvalues --- 0.49320 0.50727 0.51493 0.52226 0.52980 Eigenvalues --- 0.53822 0.54110 0.55657 0.56354 0.60028 Eigenvalues --- 0.61549 0.66193 1.26560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.71101000D-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: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00092022 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36151 0.00000 -0.00007 0.00001 -0.00006 3.36145 R2 3.19471 0.00000 0.00002 -0.00001 0.00001 3.19471 R3 2.54593 0.00000 -0.00001 0.00001 0.00000 2.54593 R4 2.58796 0.00000 -0.00004 0.00001 -0.00003 2.58793 R5 1.82708 -0.00000 0.00005 -0.00002 0.00002 1.82710 R6 2.66792 -0.00001 -0.00004 -0.00001 -0.00004 2.66788 R7 2.56911 -0.00000 -0.00002 0.00001 -0.00001 2.56910 R8 2.49371 -0.00000 -0.00001 0.00001 -0.00000 2.49371 R9 2.55394 0.00000 -0.00001 0.00001 -0.00000 2.55394 R10 2.49465 0.00000 0.00000 -0.00000 0.00000 2.49466 R11 2.54545 0.00000 0.00001 -0.00001 0.00001 2.54545 R12 2.71807 0.00000 -0.00001 0.00001 -0.00000 2.71807 R13 2.53345 0.00000 -0.00001 0.00001 -0.00000 2.53344 R14 2.53369 0.00000 -0.00002 0.00001 -0.00001 2.53368 R15 2.19736 0.00000 -0.00001 0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 -0.00000 0.00000 0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 0.00000 2.04021 R18 2.92598 0.00000 0.00002 -0.00000 0.00002 2.92599 R19 2.05563 -0.00000 0.00001 -0.00001 0.00001 2.05563 R20 2.06494 -0.00000 0.00000 -0.00000 0.00000 2.06494 R21 2.95631 0.00000 0.00007 -0.00002 0.00005 2.95636 R22 2.78643 0.00000 -0.00001 0.00000 -0.00001 2.78642 R23 2.64042 -0.00000 0.00001 -0.00001 0.00001 2.64042 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.62459 -0.00000 0.00000 -0.00000 0.00000 2.62459 R26 2.04755 -0.00000 0.00001 -0.00000 0.00001 2.04756 R27 2.64453 0.00000 -0.00001 0.00000 -0.00001 2.64452 R28 2.60667 0.00000 -0.00003 0.00002 -0.00001 2.60666 R29 2.05951 -0.00000 0.00001 -0.00000 0.00000 2.05951 R30 2.58314 -0.00000 0.00002 0.00000 0.00002 2.58316 R31 2.61537 0.00001 -0.00002 0.00002 -0.00000 2.61537 R32 2.04962 -0.00000 0.00000 -0.00000 0.00000 2.04962 R33 2.64696 -0.00000 0.00000 0.00000 0.00000 2.64696 R34 2.04489 -0.00000 -0.00000 -0.00000 -0.00000 2.04488 R35 2.77707 0.00000 0.00001 -0.00000 0.00001 2.77709 R36 2.64931 0.00000 0.00001 0.00000 0.00001 2.64932 R37 2.65067 0.00000 0.00002 -0.00001 0.00001 2.65068 R38 2.62044 0.00000 -0.00002 0.00001 -0.00001 2.62043 R39 2.05064 -0.00000 0.00001 -0.00001 0.00000 2.05064 R40 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05026 -0.00000 0.00001 -0.00000 0.00001 2.05026 R42 2.65015 0.00000 -0.00001 0.00000 -0.00001 2.65014 R43 2.70215 -0.00000 0.00001 -0.00000 0.00001 2.70216 R44 2.61899 -0.00000 -0.00001 0.00001 -0.00000 2.61899 R45 2.05051 -0.00000 0.00001 -0.00000 0.00001 2.05052 R46 2.04975 -0.00000 -0.00000 -0.00000 -0.00000 2.04975 A1 1.55105 0.00000 0.00000 0.00001 0.00001 1.55107 A2 1.89923 0.00000 0.00002 -0.00001 0.00001 1.89924 A3 1.78692 0.00000 -0.00002 0.00001 -0.00001 1.78692 A4 1.78425 0.00000 -0.00002 0.00001 -0.00001 1.78425 A5 1.91657 -0.00000 -0.00000 0.00000 -0.00000 1.91656 A6 2.10802 0.00000 -0.00002 0.00001 -0.00001 2.10802 A7 2.24983 -0.00000 -0.00000 -0.00001 -0.00001 2.24982 A8 1.95641 0.00000 -0.00000 0.00002 0.00002 1.95643 A9 2.01169 -0.00000 0.00003 -0.00002 0.00001 2.01171 A10 2.15060 0.00000 -0.00002 0.00001 -0.00001 2.15059 A11 2.12086 0.00000 -0.00000 0.00000 -0.00000 2.12086 A12 1.92522 -0.00000 0.00001 -0.00001 0.00000 1.92522 A13 2.21908 -0.00000 -0.00004 0.00002 -0.00002 2.21906 A14 2.13888 0.00000 0.00003 -0.00001 0.00002 2.13891 A15 1.93162 0.00000 -0.00002 0.00002 0.00000 1.93162 A16 1.88017 -0.00000 0.00004 -0.00002 0.00002 1.88019 A17 1.91778 -0.00000 -0.00003 0.00001 -0.00002 1.91776 A18 1.92807 -0.00000 -0.00002 0.00001 -0.00002 1.92805 A19 1.88896 -0.00000 0.00002 -0.00001 0.00002 1.88897 A20 1.91746 0.00000 0.00001 -0.00001 0.00000 1.91746 A21 1.82876 -0.00000 0.00009 -0.00003 0.00006 1.82882 A22 1.95191 -0.00000 0.00003 -0.00005 -0.00001 1.95190 A23 1.96035 0.00001 -0.00004 0.00005 0.00001 1.96036 A24 1.90504 0.00001 -0.00005 0.00003 -0.00003 1.90501 A25 1.95139 0.00000 -0.00003 0.00001 -0.00002 1.95137 A26 1.86724 -0.00000 -0.00001 -0.00000 -0.00001 1.86723 A27 2.08519 -0.00001 0.00000 -0.00003 -0.00002 2.08517 A28 2.12149 0.00001 -0.00003 0.00003 0.00000 2.12149 A29 2.07148 0.00000 0.00002 -0.00000 0.00002 2.07150 A30 2.07746 0.00000 -0.00004 0.00001 -0.00003 2.07743 A31 2.13203 -0.00000 0.00007 -0.00001 0.00005 2.13208 A32 2.07158 0.00000 -0.00003 0.00000 -0.00003 2.07154 A33 2.06821 0.00000 -0.00001 0.00000 -0.00001 2.06821 A34 2.09137 0.00000 -0.00003 0.00001 -0.00001 2.09136 A35 2.12238 -0.00000 0.00003 -0.00001 0.00002 2.12240 A36 2.06282 0.00000 -0.00001 0.00001 -0.00000 2.06282 A37 2.07024 -0.00000 0.00004 -0.00002 0.00002 2.07026 A38 2.14873 0.00000 -0.00003 0.00001 -0.00002 2.14871 A39 2.10817 0.00000 0.00001 -0.00001 0.00000 2.10817 A40 2.05983 0.00000 0.00002 0.00000 0.00002 2.05985 A41 2.10255 -0.00000 0.00001 -0.00001 -0.00000 2.10255 A42 2.11944 -0.00000 -0.00002 0.00000 -0.00002 2.11942 A43 2.22330 0.00001 -0.00002 0.00006 0.00004 2.22334 A44 2.04779 -0.00000 0.00002 -0.00003 -0.00001 2.04777 A45 2.01209 -0.00000 0.00000 -0.00003 -0.00002 2.01207 A46 1.96712 -0.00000 0.00002 -0.00002 -0.00000 1.96711 A47 2.19504 0.00001 -0.00001 0.00004 0.00003 2.19506 A48 2.11966 -0.00000 -0.00000 -0.00002 -0.00002 2.11964 A49 1.94890 -0.00000 -0.00001 0.00000 -0.00001 1.94889 A50 2.10270 -0.00000 -0.00000 -0.00001 -0.00001 2.10269 A51 2.23142 0.00000 0.00002 0.00001 0.00003 2.23145 A52 2.00121 -0.00000 -0.00000 -0.00001 -0.00001 2.00119 A53 2.09531 0.00000 -0.00003 0.00001 -0.00002 2.09529 A54 2.18656 0.00000 0.00003 0.00000 0.00004 2.18659 A55 2.12174 0.00000 0.00001 0.00001 0.00002 2.12176 A56 2.07966 -0.00000 0.00001 -0.00001 0.00000 2.07967 A57 2.08178 -0.00000 -0.00002 -0.00000 -0.00002 2.08176 A58 2.10466 0.00000 0.00001 0.00000 0.00001 2.10467 A59 2.10615 0.00000 0.00001 0.00001 0.00002 2.10617 A60 2.07229 -0.00000 -0.00002 -0.00001 -0.00003 2.07227 A61 2.08822 -0.00000 0.00001 -0.00000 0.00001 2.08823 A62 2.10233 0.00000 -0.00000 0.00000 -0.00000 2.10233 A63 2.09262 -0.00000 -0.00001 0.00000 -0.00000 2.09262 A64 2.09869 -0.00000 -0.00001 0.00000 -0.00001 2.09868 A65 2.09119 0.00000 0.00001 -0.00000 0.00001 2.09119 A66 2.09330 0.00000 0.00000 0.00000 0.00000 2.09331 A67 2.08791 0.00000 0.00001 -0.00000 0.00001 2.08792 A68 2.09230 -0.00000 -0.00000 0.00000 -0.00000 2.09230 A69 2.10297 -0.00000 -0.00001 -0.00000 -0.00001 2.10297 A70 2.10509 0.00000 0.00000 0.00000 0.00001 2.10509 A71 2.07769 -0.00000 -0.00000 -0.00000 -0.00000 2.07769 A72 2.10040 0.00000 -0.00000 -0.00000 -0.00000 2.10040 A73 3.14102 0.00000 -0.00001 0.00000 -0.00000 3.14102 A74 3.14127 0.00000 -0.00002 -0.00007 -0.00009 3.14118 D1 -0.00685 0.00000 -0.00001 0.00007 0.00005 -0.00680 D2 3.07886 -0.00000 0.00006 0.00003 0.00009 3.07895 D3 -0.00041 -0.00000 0.00001 -0.00005 -0.00004 -0.00045 D4 3.12349 0.00000 0.00010 0.00000 0.00010 3.12359 D5 -2.88004 0.00000 0.00028 0.00023 0.00051 -2.87953 D6 -0.81856 0.00000 0.00029 0.00021 0.00051 -0.81806 D7 1.28126 -0.00000 0.00028 0.00021 0.00049 1.28175 D8 0.00383 0.00000 -0.00022 0.00037 0.00015 0.00398 D9 3.13681 -0.00000 0.00002 -0.00003 -0.00001 3.13681 D10 -0.01163 -0.00000 0.00011 -0.00021 -0.00010 -0.01173 D11 3.12935 -0.00000 0.00006 -0.00009 -0.00003 3.12932 D12 -0.01237 0.00000 -0.00015 0.00021 0.00006 -0.01231 D13 -3.02421 0.00000 0.00005 0.00015 0.00020 -3.02400 D14 0.00528 -0.00000 0.00023 -0.00037 -0.00013 0.00514 D15 -3.12787 0.00000 -0.00000 0.00002 0.00002 -3.12785 D16 0.01593 0.00000 0.00003 -0.00000 0.00002 0.01595 D17 -3.12509 -0.00000 0.00007 -0.00011 -0.00004 -3.12513 D18 3.01418 0.00000 -0.00020 0.00007 -0.00013 3.01404 D19 -0.12684 -0.00000 -0.00015 -0.00004 -0.00020 -0.12704 D20 1.74624 0.00000 -0.00019 0.00006 -0.00013 1.74611 D21 -0.36327 -0.00000 -0.00017 0.00005 -0.00013 -0.36339 D22 -2.45177 -0.00000 -0.00019 0.00006 -0.00013 -2.45190 D23 -1.23827 0.00000 0.00006 -0.00002 0.00004 -1.23823 D24 2.93541 -0.00000 0.00007 -0.00002 0.00005 2.93545 D25 0.84690 -0.00000 0.00005 -0.00001 0.00004 0.84695 D26 0.01246 -0.00000 0.00001 -0.00007 -0.00005 0.01241 D27 -3.07598 0.00000 -0.00006 -0.00003 -0.00009 -3.07607 D28 -0.01306 0.00000 -0.00001 0.00003 0.00002 -0.01303 D29 -3.13926 0.00000 -0.00005 0.00001 -0.00004 -3.13930 D30 1.20783 -0.00000 0.00005 -0.00004 0.00001 1.20784 D31 -0.88523 0.00000 -0.00001 0.00002 0.00000 -0.88523 D32 -2.94759 0.00000 0.00005 -0.00000 0.00004 -2.94755 D33 -2.99452 -0.00000 0.00007 -0.00005 0.00003 -2.99450 D34 1.19560 0.00000 0.00001 0.00001 0.00002 1.19562 D35 -0.86676 0.00000 0.00007 -0.00001 0.00006 -0.86670 D36 -0.89461 -0.00000 0.00008 -0.00006 0.00003 -0.89458 D37 -2.98767 0.00000 0.00002 0.00000 0.00002 -2.98765 D38 1.23315 0.00000 0.00008 -0.00002 0.00007 1.23322 D39 -0.08508 0.00000 -0.00011 0.00006 -0.00005 -0.08513 D40 -3.11758 0.00000 -0.00002 -0.00004 -0.00006 -3.11764 D41 1.93031 -0.00000 -0.00001 0.00000 -0.00000 1.93031 D42 -1.10219 -0.00000 0.00008 -0.00009 -0.00001 -1.10220 D43 -2.23846 0.00000 -0.00007 0.00003 -0.00004 -2.23851 D44 1.01222 -0.00000 0.00002 -0.00007 -0.00005 1.01217 D45 0.13057 0.00000 -0.00038 0.00005 -0.00033 0.13023 D46 -3.00982 0.00000 -0.00029 0.00003 -0.00027 -3.01009 D47 -1.91968 0.00000 -0.00046 0.00005 -0.00040 -1.92008 D48 1.22312 0.00000 -0.00037 0.00003 -0.00034 1.22279 D49 2.27872 -0.00000 -0.00037 0.00002 -0.00035 2.27837 D50 -0.86166 -0.00000 -0.00028 -0.00000 -0.00029 -0.86195 D51 -3.06241 -0.00000 0.00005 -0.00006 -0.00001 -3.06242 D52 0.00823 -0.00000 -0.00012 -0.00000 -0.00013 0.00811 D53 -0.02678 0.00000 -0.00003 0.00003 -0.00000 -0.02678 D54 3.04387 0.00000 -0.00021 0.00009 -0.00012 3.04375 D55 0.02523 -0.00000 -0.00003 0.00007 0.00003 0.02526 D56 3.11086 -0.00000 0.00002 0.00004 0.00006 3.11092 D57 -3.00811 -0.00000 0.00005 -0.00003 0.00003 -3.00808 D58 0.07753 -0.00000 0.00011 -0.00005 0.00005 0.07758 D59 3.13811 -0.00000 0.00004 -0.00004 -0.00000 3.13811 D60 -0.05674 -0.00000 -0.00004 0.00001 -0.00003 -0.05677 D61 0.06499 -0.00000 0.00020 -0.00010 0.00011 0.06509 D62 -3.12986 -0.00000 0.00013 -0.00004 0.00008 -3.12978 D63 -3.10545 -0.00000 -0.00004 0.00002 -0.00002 -3.10547 D64 0.09115 -0.00000 -0.00002 0.00003 0.00002 0.09116 D65 0.09009 -0.00000 0.00004 -0.00003 0.00000 0.09009 D66 -2.99650 -0.00000 0.00006 -0.00002 0.00004 -2.99646 D67 -0.03922 0.00000 0.00004 0.00002 0.00005 -0.03916 D68 3.04473 -0.00000 0.00002 -0.00000 0.00001 3.04474 D69 3.04016 0.00000 -0.00005 0.00000 -0.00005 3.04011 D70 -0.04412 0.00000 -0.00011 0.00003 -0.00008 -0.04420 D71 0.07157 0.00000 0.00002 0.00004 0.00006 0.07163 D72 -3.13045 0.00000 0.00010 -0.00000 0.00010 -3.13036 D73 -3.07120 0.00000 -0.00007 0.00006 -0.00000 -3.07121 D74 0.00995 0.00000 0.00002 0.00002 0.00004 0.00999 D75 0.00772 -0.00000 -0.00000 0.00002 0.00002 0.00774 D76 3.13300 0.00000 0.00005 0.00004 0.00009 3.13309 D77 -3.11456 -0.00000 -0.00010 -0.00003 -0.00013 -3.11469 D78 0.01071 -0.00000 -0.00005 -0.00001 -0.00006 0.01065 D79 -2.97607 -0.00000 -0.00091 -0.00023 -0.00114 -2.97721 D80 0.16329 -0.00000 -0.00088 -0.00024 -0.00113 0.16216 D81 0.18265 -0.00000 -0.00096 -0.00025 -0.00121 0.18144 D82 -2.96117 -0.00000 -0.00094 -0.00026 -0.00120 -2.96237 D83 -3.13810 -0.00000 -0.00002 -0.00001 -0.00003 -3.13813 D84 0.01721 -0.00000 -0.00008 -0.00003 -0.00011 0.01710 D85 0.00573 -0.00000 -0.00004 -0.00000 -0.00004 0.00568 D86 -3.12215 -0.00000 -0.00010 -0.00002 -0.00013 -3.12227 D87 3.13838 0.00000 0.00002 0.00001 0.00003 3.13841 D88 -0.00114 0.00000 -0.00001 0.00001 0.00001 -0.00113 D89 -0.00539 0.00000 0.00004 0.00000 0.00005 -0.00535 D90 3.13827 0.00000 0.00002 0.00001 0.00002 3.13829 D91 -0.00206 0.00000 0.00001 -0.00000 0.00001 -0.00206 D92 -3.13895 -0.00000 -0.00002 -0.00000 -0.00002 -3.13897 D93 3.12607 0.00000 0.00007 0.00002 0.00009 3.12616 D94 -0.01081 0.00000 0.00004 0.00002 0.00006 -0.01075 D95 -0.00200 0.00000 0.00002 0.00001 0.00003 -0.00197 D96 -3.14147 0.00000 0.00002 0.00001 0.00003 -3.14144 D97 3.13491 0.00000 0.00004 0.00001 0.00005 3.13497 D98 -0.00455 0.00000 0.00004 0.00001 0.00005 -0.00450 D99 0.00233 -0.00000 -0.00001 -0.00001 -0.00002 0.00231 D100 -3.14102 0.00000 -0.00001 0.00000 -0.00001 -3.14104 D101 -3.14139 -0.00000 -0.00001 -0.00001 -0.00002 -3.14141 D102 -0.00156 0.00000 -0.00001 -0.00000 -0.00001 -0.00157 D103 0.00140 0.00000 -0.00002 0.00000 -0.00001 0.00138 D104 3.14089 0.00000 0.00001 0.00000 0.00001 3.14090 D105 -3.13842 -0.00000 -0.00002 -0.00001 -0.00003 -3.13845 D106 0.00107 -0.00000 0.00001 -0.00001 -0.00000 0.00107 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.005498 0.000006 NO RMS Displacement 0.000920 0.000004 NO Predicted change in Energy=-8.555077D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182482 5.327200 7.763650 2 9 0 -0.090549 7.408937 1.286042 3 9 0 2.997854 10.136539 4.855387 4 8 0 2.692932 5.903204 5.077415 5 1 0 1.742253 5.734838 5.025631 6 7 0 4.826012 6.200507 1.541826 7 7 0 4.811901 8.210578 2.582115 8 7 0 4.680725 7.208207 3.479088 9 7 0 1.877243 7.709167 8.781313 10 7 0 -0.081909 9.166199 15.977999 11 6 0 4.898722 7.554245 1.440015 12 6 0 4.679521 6.021901 2.841063 13 6 0 4.408382 7.489848 4.863044 14 6 0 2.904175 7.295697 5.174679 15 6 0 2.056290 8.087573 4.125158 16 6 0 1.302747 7.386444 3.180224 17 6 0 0.629512 8.095926 2.194139 18 6 0 0.633593 9.495037 2.165072 19 6 0 1.416610 10.163600 3.083010 20 6 0 2.131705 9.477271 4.024362 21 6 0 2.547506 7.824709 6.504005 22 6 0 2.193047 7.100876 7.629111 23 6 0 1.757976 5.486710 9.392262 24 6 0 1.642892 6.831362 9.767314 25 6 0 1.278312 7.310468 11.107902 26 6 0 1.216419 6.441364 12.206226 27 6 0 0.866086 6.914611 13.461680 28 6 0 0.573836 8.274890 13.633277 29 6 0 0.637302 9.154107 12.542563 30 6 0 0.988141 8.670390 11.292094 31 6 0 0.212354 8.766837 14.926332 32 1 0 5.026900 8.071544 0.499111 33 1 0 4.570516 5.082415 3.361729 34 1 0 1.277382 6.303613 3.151105 35 1 0 -0.018966 10.004313 1.456147 36 1 0 2.558356 8.901856 6.630586 37 1 0 1.593760 4.610050 10.005003 38 1 0 1.453760 5.388540 12.093148 39 1 0 0.821226 6.240541 14.310642 40 1 0 0.410394 10.205974 12.682222 41 1 0 1.040197 9.339990 10.440356 42 1 0 4.707486 8.517572 5.056987 43 1 0 4.979916 6.810349 5.499964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173542 0.000000 3 F 5.679135 5.451446 0.000000 4 O 2.794315 4.938573 4.250107 0.000000 5 H 2.802984 4.488462 4.580447 0.966861 0.000000 6 N 6.816305 5.069349 5.460238 4.139905 4.675822 7 N 6.486603 5.133853 3.488246 4.005063 4.639267 8 N 5.304421 5.254979 3.647106 2.865136 3.632800 9 N 2.608174 7.755091 4.749821 4.200680 4.245156 10 N 9.345635 14.796677 11.581839 11.711943 11.621367 11 C 7.233675 4.993760 4.684689 4.563127 5.111769 12 C 5.563243 5.205336 4.880138 2.993642 3.671823 13 C 4.247963 5.748206 2.999104 2.346522 3.196051 14 C 3.331455 4.909449 2.860263 1.411780 1.951554 15 C 4.568830 3.623541 2.370240 2.466491 2.538668 16 C 5.101197 2.351532 3.639036 2.780638 2.515252 17 C 6.410695 1.347250 4.105531 4.168814 3.851010 18 C 7.149405 2.376739 3.638550 5.062004 4.852940 19 C 6.773899 3.617842 2.375371 4.874179 4.847035 20 C 5.586407 4.088375 1.369471 3.768004 3.893587 21 C 2.820904 5.861684 2.874946 2.397601 2.683577 22 C 1.778802 6.748647 4.190050 2.862771 2.974456 23 C 1.690570 8.533628 6.613732 4.434582 4.373704 24 C 2.562875 8.675851 6.073479 4.894815 4.867833 25 C 3.991854 9.917278 7.073715 6.352032 6.300149 26 C 4.680931 11.040597 8.417997 7.299976 7.234406 27 C 6.059729 12.223161 9.433639 8.640383 8.563087 28 C 6.762332 12.395382 9.294781 9.127882 9.050339 29 C 6.314334 11.414230 8.101238 8.397763 8.331662 30 C 5.005326 10.142777 6.900706 7.013264 6.960942 31 C 8.186362 13.711060 10.538455 10.552480 10.466972 32 H 8.270167 5.219826 5.230523 5.577631 6.061227 33 H 5.013934 5.607736 5.499859 2.672563 3.345638 34 H 4.800849 2.563482 4.533865 2.423794 2.013319 35 H 8.155142 2.601929 4.546814 6.106314 5.837082 36 H 3.768724 6.148955 2.206566 3.379699 3.643063 37 H 2.425811 9.310797 7.683236 5.211674 5.106990 38 H 4.390826 11.102271 8.792776 7.142894 7.081875 39 H 6.749098 13.108650 10.455543 9.427066 9.344275 40 H 7.150880 11.745096 8.243732 9.030886 8.965952 41 H 4.957020 9.423853 5.971498 6.580590 6.542878 42 H 4.886731 6.202438 2.363163 3.300571 4.066596 43 H 3.892254 6.620050 3.925251 2.496349 3.444442 6 7 8 9 10 6 N 0.000000 7 N 2.263357 0.000000 8 N 2.188505 1.351486 0.000000 9 N 7.961248 6.877040 6.018643 0.000000 10 N 15.533387 14.293785 13.518105 7.599573 0.000000 11 C 1.359507 1.320115 2.079684 7.940277 15.451798 12 C 1.319613 2.207914 1.346997 6.781312 14.322601 13 C 3.587103 2.425885 1.438342 4.669860 12.104341 14 C 4.253295 3.346313 2.457400 3.772712 11.363415 15 C 4.231546 3.160617 2.842244 4.674936 12.092359 16 C 4.062535 3.653915 3.395855 5.639715 12.994915 17 C 4.650671 4.201910 4.341828 6.715451 13.843641 18 C 5.368309 4.391130 4.830684 6.964959 13.835354 19 C 5.450264 3.948822 4.421049 6.221502 13.020027 20 C 4.915227 3.296671 3.455934 5.081292 12.160851 21 C 5.696740 4.545063 3.752442 2.376706 9.923203 22 C 6.693147 5.793273 4.839706 1.340641 8.896342 23 C 8.458824 7.945063 6.817011 2.307986 7.765033 24 C 8.842448 7.973201 6.993728 1.340768 6.855582 25 C 10.262943 9.272836 8.353782 2.435302 5.386258 26 C 11.261288 10.425024 9.420849 3.711340 4.830802 27 C 12.580695 11.645339 10.690641 4.853822 3.507164 28 C 12.984115 11.836110 11.005085 5.055736 2.592712 29 C 12.136114 10.841036 10.113475 4.215722 3.509933 30 C 10.765561 9.523461 8.764486 2.831691 4.832032 31 C 14.388082 13.185028 12.386891 6.453819 1.162791 32 H 2.151369 2.098680 3.121770 8.868287 16.336895 33 H 2.151152 3.232873 2.131880 6.597381 14.053206 34 H 3.897844 4.056241 3.536752 5.833923 13.212542 35 H 6.160364 5.274710 5.830745 7.907045 14.546153 36 H 6.191529 4.684703 4.159908 2.551872 9.716738 37 H 9.197955 8.855478 7.672505 3.343995 7.696950 38 H 11.106834 10.473812 9.376914 4.066066 5.632144 39 H 13.382175 12.544516 11.539267 5.817690 3.486432 40 H 12.635263 11.196742 10.579225 4.858270 3.490794 41 H 10.167231 8.789384 8.139852 2.472378 5.652859 42 H 4.211793 2.496025 2.050589 4.747041 11.942676 43 H 4.007799 3.240789 2.081285 4.604530 11.872713 11 12 13 14 15 11 C 0.000000 12 C 2.087837 0.000000 13 C 3.458571 2.513322 0.000000 14 C 4.241790 3.196900 1.548370 0.000000 15 C 3.946372 3.577323 2.536550 1.564439 0.000000 16 C 3.998440 3.657815 3.533772 2.559425 1.397251 17 C 4.369013 4.595940 4.665860 3.833807 2.400959 18 C 4.741698 5.374865 5.054589 4.364673 2.801243 19 C 4.651158 5.278143 4.389553 3.848739 2.409388 20 C 4.246558 4.453217 3.136319 2.584415 1.395388 21 C 5.589755 4.605730 2.503546 1.474508 2.443216 22 C 6.769870 5.502013 3.565128 2.562791 3.642796 23 C 8.796433 7.193056 5.617030 4.730139 5.881825 24 C 8.970335 7.605872 5.668633 4.785263 5.795074 25 C 10.326414 9.031569 6.987686 6.151974 7.068794 26 C 11.432811 9.993763 8.075287 7.281556 8.289695 27 C 12.696130 11.319749 9.317472 8.542448 9.484886 28 C 12.957608 11.764543 9.604010 8.828203 9.624816 29 C 11.999410 10.966738 8.715837 7.929573 8.602542 30 C 10.658419 9.594827 7.377290 6.556198 7.269497 31 C 14.328754 13.173609 10.977573 10.222764 10.978473 32 H 1.081354 3.131525 4.445767 5.193152 4.687536 33 H 3.148118 1.079634 2.841824 3.310906 3.991883 34 H 4.195952 3.427833 3.760459 2.779485 2.176693 35 H 5.494246 6.312952 6.126246 5.450581 3.886412 36 H 5.851102 5.210946 2.922425 2.195222 2.681845 37 H 9.641062 7.926996 6.531085 5.679958 6.846873 38 H 11.403827 9.818745 8.088243 7.321623 8.434256 39 H 13.564839 12.103119 10.182611 9.429627 10.425018 40 H 12.392093 11.514352 9.192431 8.429226 8.967716 41 H 9.954056 9.055586 6.773042 5.948184 6.517876 42 H 3.747941 3.337585 1.087794 2.181458 2.842893 43 H 4.128337 2.789559 1.092720 2.156403 3.474044 16 17 18 19 20 16 C 0.000000 17 C 1.388875 0.000000 18 C 2.434023 1.399419 0.000000 19 C 2.781189 2.384300 1.379384 0.000000 20 C 2.402353 2.741243 2.387805 1.366950 0.000000 21 C 3.576174 4.725168 5.027863 4.295643 3.008735 22 C 4.546073 5.742272 6.166006 5.536260 4.318013 23 C 6.511961 7.739148 8.340456 7.861075 6.699150 24 C 6.619182 7.744614 8.118370 7.472278 6.342024 25 C 7.928079 8.971792 9.228337 8.518121 7.456531 26 C 9.075755 10.164837 10.511393 9.855364 8.774815 27 C 10.301535 11.331767 11.589910 10.889252 9.860628 28 C 10.516033 11.440673 11.533085 10.751076 9.808360 29 C 9.550960 10.402389 10.383091 9.545132 8.654330 30 C 8.218876 9.123125 9.171057 8.354779 7.401265 31 C 11.877100 12.756680 12.788960 11.986053 11.092411 32 H 4.639725 4.712827 4.909471 4.907894 4.773428 33 H 4.002475 5.096668 6.033455 5.986923 5.069679 34 H 1.083520 2.132582 3.401752 3.863097 3.400670 35 H 3.401853 2.146414 1.089848 2.175530 3.391001 36 H 3.972156 4.904286 4.898713 3.934575 2.702875 37 H 7.373646 8.607595 9.287063 8.876220 7.729637 38 H 9.135350 10.295615 10.775095 10.197311 9.070978 39 H 11.199606 12.259236 12.575446 11.908174 10.862843 40 H 9.951583 10.700476 10.543514 9.651898 8.857339 41 H 7.522950 8.349637 8.286718 7.412864 6.509625 42 H 4.048943 5.000355 5.090699 4.175627 2.936321 43 H 4.385733 5.613128 6.100785 5.457391 4.171592 21 22 23 24 25 21 C 0.000000 22 C 1.383994 0.000000 23 C 3.798898 2.429716 0.000000 24 C 3.529058 2.224234 1.400713 0.000000 25 C 4.803245 3.603145 2.549430 1.469570 0.000000 26 C 6.016707 4.726387 3.020437 2.506446 1.401959 27 C 7.215586 5.984511 4.403922 3.776069 2.422169 28 C 7.411110 6.328519 5.211750 4.262900 2.793549 29 C 6.471504 5.547802 4.962873 3.756110 2.422427 30 C 5.106133 4.163246 3.786532 2.477030 1.402680 31 C 8.790684 7.742610 6.616201 5.692800 4.223469 32 H 6.501313 7.733681 9.821169 9.944302 11.277304 33 H 4.635369 5.285555 6.666421 7.256812 8.706665 34 H 3.894726 4.639678 6.312713 6.647280 8.020247 35 H 6.067811 7.171362 9.303128 9.050132 10.104261 36 H 1.084613 2.091419 4.464380 3.868344 4.921116 37 H 4.847747 3.494026 1.082105 2.234533 2.933965 38 H 6.194329 4.838001 2.719737 2.743539 2.166864 39 H 8.150658 6.874949 5.063223 4.654679 3.407524 40 H 6.957588 6.193013 5.908576 4.626418 3.408184 41 H 4.479164 3.774359 4.057274 2.666353 2.149715 42 H 2.690619 3.865909 6.056430 5.867045 7.059030 43 H 2.820220 3.519135 5.223304 5.417236 6.738023 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410644 1.401861 0.000000 29 C 2.794186 2.431555 1.402393 0.000000 30 C 2.419980 2.793700 2.410229 1.385909 0.000000 31 C 3.716847 2.450166 1.429921 2.452124 3.717369 32 H 12.419089 13.663054 13.870019 12.864107 11.539440 33 H 9.556246 10.912779 11.474757 10.785943 9.412633 34 H 9.056373 10.336848 10.689098 9.835370 8.482983 35 H 11.392321 12.428290 12.313602 11.138319 9.976947 36 H 6.240399 7.312781 7.305415 6.221379 4.924308 37 H 2.888162 4.217716 5.256964 5.291737 4.302295 38 H 1.085152 2.132401 3.387813 3.879184 3.410135 39 H 2.150599 1.084952 2.158380 3.413034 3.878616 40 H 3.879245 3.412958 2.158774 1.085088 2.150411 41 H 3.398733 3.878296 3.398040 2.148524 1.084681 42 H 8.222518 9.378950 9.523586 8.544321 7.261779 43 H 7.698961 8.962331 9.365319 8.599401 7.276179 31 32 33 34 35 31 C 0.000000 32 H 15.225242 0.000000 33 H 12.896069 4.163863 0.000000 34 H 12.077157 4.921132 3.518582 0.000000 35 H 13.528886 5.487465 6.994259 4.271836 0.000000 36 H 8.622144 6.661689 5.415011 4.527532 5.884965 37 H 6.588372 10.683181 7.295018 7.067118 10.236303 38 H 4.580492 12.425277 9.276074 8.990472 11.688458 39 H 2.670575 14.553304 11.630870 11.169034 13.420505 40 H 2.673269 13.202125 11.420554 10.335486 11.236092 41 H 4.597588 10.785689 8.983154 7.899937 9.070786 42 H 10.847687 4.590773 3.833140 4.505509 6.125013 43 H 10.743086 5.157650 2.779463 4.413919 7.179323 36 37 38 39 40 36 H 0.000000 37 H 5.544072 0.000000 38 H 6.588103 2.232935 0.000000 39 H 8.311648 4.668388 2.458310 0.000000 40 H 6.552615 6.315238 4.964201 4.306414 0.000000 41 H 4.124453 4.782081 4.303105 4.963230 2.484461 42 H 2.691216 7.031847 8.359732 10.291648 8.914028 43 H 3.393621 6.050020 7.610873 9.759479 9.164913 41 42 43 41 H 0.000000 42 H 6.565518 0.000000 43 H 6.806463 1.784673 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): 0.3397591 0.0578720 0.0550300 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 2815.7596530824 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7148172296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.001155 -0.000707 0.000421 Rot= 1.000000 0.000012 -0.000004 -0.000045 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2106. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2293 1558. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2106. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2318 24. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404144 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002074 -0.000008289 -0.000000649 2 9 -0.000000814 -0.000002104 -0.000001705 3 9 0.000005738 0.000007334 0.000007602 4 8 -0.000014115 -0.000006754 -0.000008670 5 1 0.000019267 0.000002942 0.000004717 6 7 -0.000010020 0.000001939 0.000002419 7 7 -0.000009680 -0.000003748 -0.000005618 8 7 -0.000002654 0.000000668 0.000002031 9 7 -0.000000832 0.000001235 -0.000004689 10 7 0.000002401 0.000002808 0.000008690 11 6 0.000014749 0.000007863 -0.000007974 12 6 0.000003628 -0.000003011 0.000002639 13 6 0.000000610 -0.000006063 0.000001647 14 6 0.000007815 0.000003072 0.000003484 15 6 0.000002405 0.000005519 0.000003630 16 6 0.000001162 0.000005107 -0.000003254 17 6 -0.000005945 -0.000010354 -0.000002043 18 6 -0.000004937 0.000007189 -0.000001537 19 6 0.000010020 0.000002700 0.000008018 20 6 -0.000017429 -0.000008585 -0.000010332 21 6 -0.000002999 0.000008532 -0.000005887 22 6 -0.000000116 0.000004935 0.000003010 23 6 0.000005721 0.000002409 0.000002158 24 6 -0.000003208 -0.000001953 0.000002737 25 6 -0.000000536 -0.000001803 0.000002144 26 6 0.000001341 -0.000003421 -0.000004685 27 6 0.000000281 -0.000003055 0.000007399 28 6 0.000002273 0.000002363 0.000007154 29 6 -0.000000652 0.000003859 0.000000096 30 6 0.000003395 -0.000002024 -0.000000630 31 6 -0.000002922 -0.000007845 -0.000014099 32 1 -0.000001273 0.000002083 0.000000405 33 1 0.000000133 0.000003350 0.000001050 34 1 -0.000000249 0.000002027 0.000005287 35 1 -0.000000608 -0.000003965 0.000000708 36 1 -0.000000735 -0.000001150 -0.000001237 37 1 0.000002046 -0.000000269 -0.000001936 38 1 -0.000000426 0.000002428 0.000001083 39 1 0.000001556 0.000001106 -0.000002048 40 1 0.000001099 -0.000002932 -0.000000189 41 1 -0.000000313 -0.000001332 0.000000416 42 1 0.000000359 -0.000004457 -0.000003082 43 1 -0.000003460 0.000001642 0.000001739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019267 RMS 0.000005300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019515 RMS 0.000003297 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.29D-09 DEPred=-8.56D-09 R= 8.52D-01 Trust test= 8.52D-01 RLast= 2.71D-03 DXMaxT set to 3.86D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00114 0.00543 0.00849 0.00982 0.01203 Eigenvalues --- 0.01296 0.01517 0.01575 0.01726 0.01794 Eigenvalues --- 0.01822 0.01832 0.02017 0.02054 0.02059 Eigenvalues --- 0.02062 0.02121 0.02123 0.02128 0.02164 Eigenvalues --- 0.02165 0.02167 0.02187 0.02197 0.02200 Eigenvalues --- 0.02244 0.02269 0.02305 0.02362 0.02458 Eigenvalues --- 0.02498 0.02504 0.02577 0.03632 0.05418 Eigenvalues --- 0.05536 0.06026 0.06522 0.06763 0.07715 Eigenvalues --- 0.08003 0.08336 0.09243 0.12896 0.13308 Eigenvalues --- 0.15750 0.15830 0.15943 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16010 0.16110 0.16248 Eigenvalues --- 0.16366 0.17663 0.21973 0.22067 0.22341 Eigenvalues --- 0.22799 0.23085 0.23596 0.23744 0.23913 Eigenvalues --- 0.24038 0.24381 0.24757 0.24901 0.24959 Eigenvalues --- 0.24992 0.25270 0.25712 0.25900 0.27088 Eigenvalues --- 0.28057 0.28553 0.32227 0.33247 0.34390 Eigenvalues --- 0.34397 0.34906 0.35036 0.35255 0.35291 Eigenvalues --- 0.35309 0.35381 0.35524 0.35653 0.35742 Eigenvalues --- 0.35892 0.35969 0.36316 0.37522 0.39363 Eigenvalues --- 0.40413 0.41138 0.41528 0.41682 0.42355 Eigenvalues --- 0.43591 0.44473 0.44587 0.45373 0.45590 Eigenvalues --- 0.46409 0.46560 0.46671 0.47617 0.48197 Eigenvalues --- 0.49128 0.50870 0.51523 0.52210 0.52654 Eigenvalues --- 0.53937 0.54148 0.55788 0.56385 0.60087 Eigenvalues --- 0.65826 0.67239 1.27187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.45280323D-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: 1.50906 -0.50906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050035 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36145 0.00001 -0.00003 0.00001 -0.00002 3.36143 R2 3.19471 -0.00000 0.00000 -0.00001 -0.00001 3.19471 R3 2.54593 0.00000 0.00000 0.00001 0.00001 2.54594 R4 2.58793 0.00001 -0.00002 0.00002 -0.00000 2.58792 R5 1.82710 -0.00002 0.00001 -0.00003 -0.00001 1.82709 R6 2.66788 0.00000 -0.00002 0.00000 -0.00002 2.66786 R7 2.56910 0.00000 -0.00000 0.00001 0.00000 2.56910 R8 2.49371 0.00000 -0.00000 0.00001 0.00000 2.49371 R9 2.55394 0.00000 -0.00000 0.00001 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00001 -0.00000 2.54545 R12 2.71807 0.00000 -0.00000 0.00000 -0.00000 2.71807 R13 2.53344 0.00000 -0.00000 0.00000 0.00000 2.53344 R14 2.53368 0.00001 -0.00000 0.00001 0.00000 2.53369 R15 2.19736 0.00001 -0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92599 -0.00000 0.00001 -0.00002 -0.00001 2.92599 R19 2.05563 -0.00001 0.00000 -0.00001 -0.00000 2.05563 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95636 0.00000 0.00003 0.00000 0.00003 2.95639 R22 2.78642 -0.00000 -0.00001 -0.00001 -0.00001 2.78640 R23 2.64042 -0.00000 0.00000 -0.00000 0.00000 2.64042 R24 2.63690 -0.00000 -0.00000 -0.00001 -0.00001 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04756 -0.00000 0.00000 -0.00001 -0.00000 2.04755 R27 2.64452 0.00001 -0.00001 0.00001 -0.00000 2.64452 R28 2.60666 0.00001 -0.00001 0.00002 0.00001 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58316 -0.00000 0.00001 -0.00000 0.00001 2.58317 R31 2.61537 0.00001 -0.00000 0.00000 0.00000 2.61537 R32 2.04962 -0.00000 0.00000 -0.00000 0.00000 2.04962 R33 2.64696 -0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04488 -0.00000 -0.00000 -0.00000 -0.00000 2.04488 R35 2.77709 0.00000 0.00001 -0.00000 0.00000 2.77709 R36 2.64932 0.00000 0.00000 -0.00000 0.00000 2.64932 R37 2.65068 -0.00000 0.00000 -0.00001 -0.00000 2.65068 R38 2.62043 0.00000 -0.00001 0.00001 0.00000 2.62043 R39 2.05064 -0.00000 0.00000 -0.00001 -0.00000 2.05064 R40 2.64913 0.00000 -0.00000 0.00000 -0.00000 2.64913 R41 2.05026 -0.00000 0.00000 -0.00001 -0.00000 2.05026 R42 2.65014 0.00000 -0.00000 0.00000 -0.00000 2.65014 R43 2.70216 -0.00001 0.00000 -0.00001 -0.00000 2.70216 R44 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R45 2.05052 -0.00000 0.00000 -0.00001 -0.00000 2.05052 R46 2.04975 -0.00000 -0.00000 -0.00000 -0.00000 2.04975 A1 1.55107 -0.00000 0.00001 -0.00000 0.00000 1.55107 A2 1.89924 0.00000 0.00001 0.00000 0.00001 1.89925 A3 1.78692 0.00000 -0.00000 0.00001 0.00001 1.78693 A4 1.78425 0.00001 -0.00000 0.00001 0.00001 1.78425 A5 1.91656 -0.00000 -0.00000 0.00000 0.00000 1.91657 A6 2.10802 0.00000 -0.00000 0.00001 0.00001 2.10802 A7 2.24982 -0.00000 -0.00001 -0.00001 -0.00002 2.24981 A8 1.95643 0.00000 0.00001 -0.00000 0.00000 1.95643 A9 2.01171 -0.00001 0.00001 -0.00002 -0.00001 2.01169 A10 2.15059 0.00000 -0.00001 0.00001 0.00001 2.15060 A11 2.12086 0.00000 -0.00000 0.00000 0.00000 2.12086 A12 1.92522 -0.00000 0.00000 -0.00001 -0.00001 1.92521 A13 2.21906 0.00000 -0.00001 0.00002 0.00001 2.21906 A14 2.13891 -0.00000 0.00001 -0.00001 0.00000 2.13891 A15 1.93162 0.00000 0.00000 -0.00000 -0.00000 1.93162 A16 1.88019 -0.00000 0.00001 -0.00001 0.00000 1.88019 A17 1.91776 0.00000 -0.00001 0.00001 -0.00000 1.91775 A18 1.92805 0.00000 -0.00001 0.00002 0.00001 1.92806 A19 1.88897 -0.00000 0.00001 -0.00001 -0.00000 1.88897 A20 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82882 -0.00001 0.00003 -0.00004 -0.00001 1.82881 A22 1.95190 0.00000 -0.00001 0.00002 0.00002 1.95192 A23 1.96036 0.00000 0.00000 -0.00000 0.00000 1.96037 A24 1.90501 0.00001 -0.00001 0.00002 0.00001 1.90501 A25 1.95137 0.00001 -0.00001 0.00002 0.00001 1.95138 A26 1.86723 -0.00001 -0.00001 -0.00002 -0.00002 1.86720 A27 2.08517 -0.00001 -0.00001 0.00000 -0.00001 2.08515 A28 2.12149 0.00001 0.00000 0.00001 0.00001 2.12150 A29 2.07150 -0.00000 0.00001 -0.00001 0.00000 2.07150 A30 2.07743 0.00001 -0.00001 0.00002 0.00000 2.07744 A31 2.13208 -0.00001 0.00003 -0.00002 0.00001 2.13209 A32 2.07154 0.00000 -0.00002 0.00001 -0.00001 2.07153 A33 2.06821 0.00000 -0.00000 0.00001 0.00000 2.06821 A34 2.09136 0.00000 -0.00001 0.00001 0.00001 2.09136 A35 2.12240 -0.00001 0.00001 -0.00001 -0.00000 2.12239 A36 2.06282 0.00000 -0.00000 0.00001 0.00001 2.06283 A37 2.07026 -0.00000 0.00001 -0.00002 -0.00001 2.07025 A38 2.14871 0.00000 -0.00001 0.00001 0.00000 2.14871 A39 2.10817 -0.00000 0.00000 -0.00001 -0.00001 2.10816 A40 2.05985 0.00000 0.00001 -0.00001 -0.00000 2.05985 A41 2.10255 -0.00000 -0.00000 -0.00001 -0.00001 2.10255 A42 2.11942 0.00000 -0.00001 0.00001 0.00000 2.11942 A43 2.22334 -0.00001 0.00002 -0.00002 -0.00001 2.22334 A44 2.04777 0.00000 -0.00001 0.00001 0.00000 2.04778 A45 2.01207 0.00000 -0.00001 0.00002 0.00000 2.01207 A46 1.96711 -0.00000 -0.00000 0.00000 0.00000 1.96711 A47 2.19506 -0.00000 0.00001 -0.00002 -0.00000 2.19506 A48 2.11964 0.00001 -0.00001 0.00001 0.00000 2.11964 A49 1.94889 0.00000 -0.00001 0.00001 0.00000 1.94890 A50 2.10269 -0.00000 -0.00001 -0.00001 -0.00002 2.10267 A51 2.23145 0.00000 0.00001 0.00000 0.00002 2.23147 A52 2.00119 -0.00000 -0.00001 -0.00000 -0.00001 2.00118 A53 2.09529 0.00000 -0.00001 0.00001 -0.00001 2.09528 A54 2.18659 -0.00000 0.00002 -0.00000 0.00002 2.18661 A55 2.12176 0.00000 0.00001 0.00000 0.00001 2.12177 A56 2.07967 -0.00000 0.00000 -0.00001 -0.00001 2.07966 A57 2.08176 -0.00000 -0.00001 0.00000 -0.00001 2.08175 A58 2.10467 0.00000 0.00001 -0.00000 0.00000 2.10467 A59 2.10617 0.00000 0.00001 0.00000 0.00001 2.10618 A60 2.07227 -0.00000 -0.00001 -0.00000 -0.00002 2.07225 A61 2.08823 -0.00000 0.00000 -0.00000 0.00000 2.08823 A62 2.10233 0.00000 -0.00000 -0.00000 -0.00000 2.10233 A63 2.09262 0.00000 -0.00000 0.00000 0.00000 2.09262 A64 2.09868 -0.00000 -0.00001 0.00000 -0.00000 2.09868 A65 2.09119 -0.00000 0.00000 -0.00000 0.00000 2.09120 A66 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A67 2.08792 -0.00000 0.00000 -0.00000 0.00000 2.08792 A68 2.09230 0.00000 -0.00000 0.00000 0.00000 2.09230 A69 2.10297 -0.00000 -0.00000 0.00000 -0.00000 2.10296 A70 2.10509 0.00000 0.00000 0.00000 0.00001 2.10510 A71 2.07769 -0.00000 -0.00000 -0.00000 -0.00000 2.07769 A72 2.10040 -0.00000 -0.00000 -0.00000 -0.00000 2.10040 A73 3.14102 0.00000 -0.00000 0.00000 0.00000 3.14102 A74 3.14118 0.00001 -0.00005 0.00012 0.00008 3.14125 D1 -0.00680 -0.00000 0.00003 -0.00003 -0.00001 -0.00680 D2 3.07895 -0.00000 0.00005 -0.00002 0.00002 3.07897 D3 -0.00045 0.00000 -0.00002 0.00004 0.00002 -0.00043 D4 3.12359 0.00000 0.00005 0.00002 0.00007 3.12366 D5 -2.87953 -0.00000 0.00026 -0.00014 0.00012 -2.87941 D6 -0.81806 0.00000 0.00026 -0.00013 0.00013 -0.81793 D7 1.28175 -0.00001 0.00025 -0.00014 0.00011 1.28186 D8 0.00398 -0.00001 0.00008 -0.00016 -0.00009 0.00389 D9 3.13681 0.00000 -0.00000 -0.00000 -0.00001 3.13680 D10 -0.01173 0.00000 -0.00005 0.00011 0.00006 -0.01167 D11 3.12932 0.00000 -0.00001 0.00006 0.00004 3.12936 D12 -0.01231 -0.00000 0.00003 -0.00007 -0.00004 -0.01235 D13 -3.02400 -0.00000 0.00010 -0.00011 -0.00000 -3.02401 D14 0.00514 0.00001 -0.00007 0.00015 0.00008 0.00523 D15 -3.12785 -0.00000 0.00001 -0.00001 0.00000 -3.12784 D16 0.01595 -0.00000 0.00001 -0.00002 -0.00001 0.01594 D17 -3.12513 0.00000 -0.00002 0.00002 0.00000 -3.12512 D18 3.01404 0.00000 -0.00007 0.00002 -0.00005 3.01399 D19 -0.12704 0.00000 -0.00010 0.00006 -0.00004 -0.12707 D20 1.74611 0.00000 -0.00007 0.00004 -0.00003 1.74608 D21 -0.36339 -0.00000 -0.00006 0.00002 -0.00004 -0.36343 D22 -2.45190 -0.00000 -0.00007 0.00003 -0.00004 -2.45194 D23 -1.23823 0.00000 0.00002 -0.00001 0.00001 -1.23822 D24 2.93545 -0.00000 0.00002 -0.00002 0.00000 2.93546 D25 0.84695 -0.00000 0.00002 -0.00002 0.00001 0.84695 D26 0.01241 0.00000 -0.00003 0.00001 -0.00001 0.01240 D27 -3.07607 0.00000 -0.00004 0.00001 -0.00004 -3.07611 D28 -0.01303 0.00000 0.00001 0.00002 0.00003 -0.01300 D29 -3.13930 -0.00000 -0.00002 -0.00000 -0.00003 -3.13933 D30 1.20784 -0.00000 0.00000 -0.00003 -0.00003 1.20781 D31 -0.88523 -0.00000 0.00000 -0.00005 -0.00004 -0.88527 D32 -2.94755 0.00000 0.00002 -0.00005 -0.00002 -2.94757 D33 -2.99450 -0.00000 0.00001 -0.00003 -0.00002 -2.99452 D34 1.19562 -0.00000 0.00001 -0.00005 -0.00004 1.19558 D35 -0.86670 0.00000 0.00003 -0.00005 -0.00002 -0.86671 D36 -0.89458 -0.00000 0.00001 -0.00003 -0.00002 -0.89460 D37 -2.98765 -0.00000 0.00001 -0.00005 -0.00004 -2.98769 D38 1.23322 -0.00000 0.00003 -0.00005 -0.00002 1.23320 D39 -0.08513 0.00000 -0.00003 0.00005 0.00002 -0.08510 D40 -3.11764 0.00000 -0.00003 0.00004 0.00001 -3.11763 D41 1.93031 -0.00000 -0.00000 0.00003 0.00003 1.93034 D42 -1.10220 -0.00000 -0.00000 0.00001 0.00001 -1.10219 D43 -2.23851 0.00000 -0.00002 0.00005 0.00003 -2.23848 D44 1.01217 0.00000 -0.00003 0.00003 0.00001 1.01218 D45 0.13023 -0.00000 -0.00017 -0.00003 -0.00020 0.13003 D46 -3.01009 -0.00000 -0.00014 -0.00002 -0.00016 -3.01025 D47 -1.92008 0.00000 -0.00020 0.00000 -0.00020 -1.92028 D48 1.22279 0.00000 -0.00017 0.00002 -0.00015 1.22263 D49 2.27837 -0.00000 -0.00018 -0.00002 -0.00020 2.27818 D50 -0.86195 -0.00000 -0.00015 -0.00000 -0.00015 -0.86210 D51 -3.06242 -0.00000 -0.00000 -0.00002 -0.00002 -3.06244 D52 0.00811 0.00000 -0.00006 0.00004 -0.00002 0.00808 D53 -0.02678 0.00000 -0.00000 -0.00001 -0.00001 -0.02678 D54 3.04375 0.00000 -0.00006 0.00006 -0.00000 3.04374 D55 0.02526 -0.00000 0.00002 0.00004 0.00006 0.02532 D56 3.11092 -0.00000 0.00003 -0.00003 0.00000 3.11092 D57 -3.00808 -0.00000 0.00001 0.00003 0.00004 -3.00804 D58 0.07758 -0.00000 0.00003 -0.00004 -0.00002 0.07757 D59 3.13811 -0.00000 -0.00000 -0.00003 -0.00003 3.13808 D60 -0.05677 0.00000 -0.00001 0.00003 0.00002 -0.05675 D61 0.06509 -0.00000 0.00006 -0.00009 -0.00003 0.06506 D62 -3.12978 -0.00000 0.00004 -0.00003 0.00002 -3.12976 D63 -3.10547 0.00000 -0.00001 0.00005 0.00004 -3.10543 D64 0.09116 -0.00000 0.00001 0.00002 0.00002 0.09119 D65 0.09009 -0.00000 0.00000 -0.00001 -0.00001 0.09008 D66 -2.99646 -0.00000 0.00002 -0.00005 -0.00002 -2.99648 D67 -0.03916 -0.00000 0.00003 -0.00004 -0.00001 -0.03917 D68 3.04474 -0.00000 0.00001 -0.00000 0.00000 3.04474 D69 3.04011 0.00000 -0.00003 -0.00001 -0.00003 3.04007 D70 -0.04420 0.00000 -0.00004 0.00006 0.00002 -0.04417 D71 0.07163 -0.00000 0.00003 -0.00001 0.00002 0.07165 D72 -3.13036 0.00000 0.00005 -0.00001 0.00005 -3.13031 D73 -3.07121 -0.00000 -0.00000 -0.00003 -0.00003 -3.07124 D74 0.00999 -0.00000 0.00002 -0.00002 -0.00000 0.00999 D75 0.00774 -0.00000 0.00001 -0.00004 -0.00003 0.00771 D76 3.13309 -0.00000 0.00004 -0.00002 0.00002 3.13311 D77 -3.11469 -0.00000 -0.00007 -0.00002 -0.00008 -3.11478 D78 0.01065 0.00000 -0.00003 0.00001 -0.00003 0.01062 D79 -2.97721 -0.00000 -0.00058 -0.00007 -0.00065 -2.97786 D80 0.16216 -0.00000 -0.00057 -0.00007 -0.00065 0.16151 D81 0.18144 -0.00000 -0.00062 -0.00009 -0.00071 0.18073 D82 -2.96237 -0.00000 -0.00061 -0.00010 -0.00071 -2.96308 D83 -3.13813 -0.00000 -0.00001 -0.00000 -0.00002 -3.13815 D84 0.01710 -0.00000 -0.00006 -0.00001 -0.00007 0.01703 D85 0.00568 0.00000 -0.00002 0.00000 -0.00002 0.00566 D86 -3.12227 -0.00000 -0.00006 -0.00001 -0.00007 -3.12235 D87 3.13841 0.00000 0.00002 0.00000 0.00002 3.13843 D88 -0.00113 0.00000 0.00000 0.00001 0.00001 -0.00112 D89 -0.00535 -0.00000 0.00002 -0.00000 0.00002 -0.00532 D90 3.13829 0.00000 0.00001 0.00000 0.00001 3.13831 D91 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 D92 -3.13897 -0.00000 -0.00001 -0.00000 -0.00001 -3.13899 D93 3.12616 0.00000 0.00004 0.00001 0.00005 3.12621 D94 -0.01075 0.00000 0.00003 0.00001 0.00004 -0.01072 D95 -0.00197 -0.00000 0.00001 0.00000 0.00001 -0.00196 D96 -3.14144 -0.00000 0.00001 -0.00001 0.00001 -3.14143 D97 3.13497 0.00000 0.00003 0.00000 0.00003 3.13500 D98 -0.00450 -0.00000 0.00003 -0.00000 0.00002 -0.00447 D99 0.00231 0.00000 -0.00001 -0.00000 -0.00001 0.00230 D100 -3.14104 0.00000 -0.00001 0.00000 -0.00000 -3.14104 D101 -3.14141 0.00000 -0.00001 0.00001 -0.00001 -3.14142 D102 -0.00157 0.00000 -0.00001 0.00001 0.00000 -0.00157 D103 0.00138 -0.00000 -0.00001 0.00000 -0.00001 0.00138 D104 3.14090 -0.00000 0.00001 -0.00000 0.00000 3.14090 D105 -3.13845 -0.00000 -0.00001 -0.00000 -0.00002 -3.13846 D106 0.00107 -0.00000 -0.00000 -0.00001 -0.00001 0.00107 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003034 0.000006 NO RMS Displacement 0.000500 0.000004 NO Predicted change in Energy=-5.046997D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182568 5.327228 7.763612 2 9 0 -0.090696 7.408496 1.286297 3 9 0 2.997666 10.136607 4.855291 4 8 0 2.693316 5.903231 5.077491 5 1 0 1.742672 5.734722 5.025661 6 7 0 4.826059 6.200633 1.541809 7 7 0 4.811763 8.210761 2.581970 8 7 0 4.680817 7.208426 3.479020 9 7 0 1.877321 7.709170 8.781310 10 7 0 -0.081843 9.166270 15.977964 11 6 0 4.898628 7.554373 1.439905 12 6 0 4.679727 6.022079 2.841074 13 6 0 4.408515 7.490100 4.862977 14 6 0 2.904357 7.295749 5.174706 15 6 0 2.056284 8.087505 4.125225 16 6 0 1.302752 7.386248 3.180375 17 6 0 0.629324 8.095611 2.194336 18 6 0 0.633222 9.494722 2.165230 19 6 0 1.416236 10.163422 3.083077 20 6 0 2.131497 9.477207 4.024392 21 6 0 2.547684 7.824746 6.504030 22 6 0 2.193176 7.100896 7.629113 23 6 0 1.757986 5.486705 9.392203 24 6 0 1.642882 6.831351 9.767280 25 6 0 1.278267 7.310451 11.107862 26 6 0 1.215530 6.441203 12.206027 27 6 0 0.865201 6.914467 13.461477 28 6 0 0.573804 8.274909 13.633235 29 6 0 0.638099 9.154264 12.542682 30 6 0 0.988924 8.670526 11.292216 31 6 0 0.212339 8.766876 14.926286 32 1 0 5.026660 8.071634 0.498961 33 1 0 4.570907 5.082611 3.361810 34 1 0 1.277534 6.303415 3.151274 35 1 0 -0.019459 10.003886 1.456340 36 1 0 2.558526 8.901892 6.630619 37 1 0 1.593787 4.610021 10.004912 38 1 0 1.452154 5.388232 12.092834 39 1 0 0.819676 6.240279 14.310308 40 1 0 0.411848 10.206256 12.682458 41 1 0 1.041617 9.340235 10.440603 42 1 0 4.707490 8.517874 5.056849 43 1 0 4.980179 6.810712 5.499898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173216 0.000000 3 F 5.679159 5.451448 0.000000 4 O 2.794260 4.938593 4.250114 0.000000 5 H 2.802845 4.488385 4.580461 0.966853 0.000000 6 N 6.816283 5.069389 5.460227 4.139818 4.675636 7 N 6.486666 5.133858 3.488240 4.005013 4.639149 8 N 5.304515 5.255036 3.647104 2.865101 3.632712 9 N 2.608166 7.754916 4.749869 4.200659 4.245171 10 N 9.345661 14.796450 11.581830 11.711927 11.621416 11 C 7.233701 4.993819 4.684703 4.563080 5.111637 12 C 5.563273 5.205422 4.880137 2.993579 3.671687 13 C 4.248122 5.748234 2.999092 2.346503 3.196019 14 C 3.331440 4.909459 2.860281 1.411770 1.951546 15 C 4.568691 3.623547 2.370235 2.466510 2.538646 16 C 5.100952 2.351536 3.639031 2.780658 2.515184 17 C 6.410410 1.347254 4.105531 4.168834 3.850940 18 C 7.149151 2.376746 3.638548 5.062021 4.852890 19 C 6.773733 3.617856 2.375369 4.874202 4.847017 20 C 5.586296 4.088383 1.369470 3.768018 3.893574 21 C 2.820896 5.861660 2.874983 2.397591 2.683621 22 C 1.778793 6.748482 4.190087 2.862746 2.974449 23 C 1.690565 8.533265 6.613771 4.434532 4.373607 24 C 2.562876 8.675567 6.073532 4.894787 4.867803 25 C 3.991860 9.916997 7.073765 6.352008 6.300140 26 C 4.680935 11.040036 8.418155 7.299951 7.234269 27 C 6.059740 12.222635 9.433771 8.640360 8.562987 28 C 6.762353 12.395125 9.294801 9.127866 9.050366 29 C 6.314357 11.414248 8.101144 8.397750 8.331804 30 C 5.005345 10.142816 6.900612 7.013250 6.961091 31 C 8.186384 13.710811 10.538461 10.552463 10.467008 32 H 8.270174 5.219864 5.230539 5.577580 6.061084 33 H 5.013967 5.607856 5.499859 2.672514 3.345529 34 H 4.800593 2.563474 4.533860 2.423819 2.013229 35 H 8.154860 2.601930 4.546815 6.106329 5.837030 36 H 3.768719 6.149016 2.206617 3.379696 3.643141 37 H 2.425793 9.310381 7.683269 5.211605 5.106864 38 H 4.390831 11.101492 8.793049 7.142881 7.081624 39 H 6.749101 13.107951 10.455734 9.427038 9.344099 40 H 7.150903 11.745319 8.243534 9.030872 8.966173 41 H 4.957044 9.424175 5.971269 6.580583 6.543149 42 H 4.886923 6.202449 2.363139 3.300557 4.066577 43 H 3.892525 6.620087 3.925233 2.496336 3.444431 6 7 8 9 10 6 N 0.000000 7 N 2.263350 0.000000 8 N 2.188499 1.351488 0.000000 9 N 7.961226 6.877089 6.018689 0.000000 10 N 15.533354 14.293810 13.518124 7.599559 0.000000 11 C 1.359508 1.320115 2.079690 7.940307 15.451810 12 C 1.319616 2.207916 1.346994 6.781309 14.322582 13 C 3.587092 2.425892 1.438341 4.669932 12.104371 14 C 4.253253 3.346300 2.457395 3.772706 11.363389 15 C 4.231546 3.160616 2.842277 4.674857 12.092259 16 C 4.062545 3.653911 3.395900 5.639582 12.994763 17 C 4.650734 4.201942 4.341902 6.715285 13.843426 18 C 5.368385 4.391176 4.830758 6.964804 13.835129 19 C 5.450330 3.948872 4.421116 6.221400 13.019856 20 C 4.915264 3.296709 3.455985 5.081223 12.160733 21 C 5.696699 4.545065 3.752439 2.376709 9.923181 22 C 6.693117 5.793310 4.839751 1.340641 8.896336 23 C 8.458809 7.945143 6.817111 2.307981 7.765076 24 C 8.842443 7.973283 6.993815 1.340770 6.855590 25 C 10.262939 9.272917 8.353861 2.435301 5.386265 26 C 11.261409 10.425291 9.421120 3.711387 4.830805 27 C 12.580796 11.645573 10.690874 4.853854 3.507167 28 C 12.984101 11.836167 11.005137 5.055729 2.592711 29 C 12.135986 10.840915 10.113349 4.215672 3.509932 30 C 10.765427 9.523332 8.764351 2.831626 4.832032 31 C 14.388059 13.185071 12.386927 6.453808 1.162792 32 H 2.151375 2.098682 3.121776 8.868316 16.336908 33 H 2.151158 3.232875 2.131879 6.597363 14.053174 34 H 3.897817 4.056211 3.536778 5.833798 13.212411 35 H 6.160445 5.274755 5.830818 7.906876 14.545895 36 H 6.191486 4.684687 4.159871 2.551881 9.716702 37 H 9.197920 8.855549 7.672595 3.343996 7.697044 38 H 11.107087 10.474262 9.377375 4.066167 5.632135 39 H 13.382349 12.544858 11.539607 5.817738 3.486436 40 H 12.635045 11.196478 10.578959 4.858190 3.490796 41 H 10.166988 8.789074 8.139535 2.472252 5.652856 42 H 4.211790 2.496040 2.050588 4.747153 11.942733 43 H 4.007795 3.240802 2.081283 4.604630 11.872766 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458578 2.513311 0.000000 14 C 4.241785 3.196875 1.548366 0.000000 15 C 3.946403 3.577357 2.536565 1.564454 0.000000 16 C 3.998477 3.657874 3.533794 2.559431 1.397252 17 C 4.369103 4.596039 4.665895 3.833818 2.400961 18 C 4.741807 5.374962 5.054619 4.364686 2.801240 19 C 4.651258 5.278225 4.389581 3.848762 2.409392 20 C 4.246631 4.453271 3.136339 2.584433 1.395384 21 C 5.589758 4.605699 2.503545 1.474502 2.443200 22 C 6.769889 5.502009 3.565209 2.562783 3.642714 23 C 8.796472 7.193086 5.617187 4.730125 5.881683 24 C 8.970385 7.605897 5.668762 4.785260 5.794963 25 C 10.326466 9.031590 6.987798 6.151969 7.068687 26 C 11.433011 9.993931 8.075625 7.281611 8.289543 27 C 12.696306 11.319890 9.317759 8.542488 9.484739 28 C 12.957645 11.764548 9.604080 8.828190 9.624714 29 C 11.999309 10.966610 8.715696 7.929506 8.602488 30 C 10.658312 9.594691 7.377135 6.556128 7.269452 31 C 14.328780 13.173603 10.977624 10.222743 10.978369 32 H 1.081354 3.131538 4.445776 5.193146 4.687556 33 H 3.148131 1.079634 2.841809 3.310886 3.991932 34 H 4.195950 3.427870 3.760478 2.779489 2.176697 35 H 5.494357 6.313052 6.126275 5.450592 3.886409 36 H 5.851102 5.210899 2.922358 2.195217 2.681879 37 H 9.641084 7.927011 6.531236 5.679930 6.846715 38 H 11.404177 9.819066 8.088805 7.321749 8.434088 39 H 13.565101 12.103344 10.183020 9.429694 10.424843 40 H 12.391879 11.514121 9.192124 8.429116 8.967693 41 H 9.953813 9.055321 6.772659 5.948058 6.517889 42 H 3.747953 3.337577 1.087792 2.181460 2.842892 43 H 4.128344 2.789544 1.092719 2.156396 3.474059 16 17 18 19 20 16 C 0.000000 17 C 1.388875 0.000000 18 C 2.434019 1.399419 0.000000 19 C 2.781194 2.384310 1.379389 0.000000 20 C 2.402352 2.741248 2.387806 1.366955 0.000000 21 C 3.576146 4.725139 5.027839 4.295637 3.008728 22 C 4.545938 5.742116 6.165863 5.536167 4.317947 23 C 6.511706 7.738834 8.340169 7.860887 6.699030 24 C 6.618982 7.744361 8.118135 7.472124 6.341928 25 C 7.927888 8.971541 9.228098 8.517961 7.456432 26 C 9.075413 10.164382 10.510978 9.855121 8.774706 27 C 10.301218 11.331337 11.589509 10.889010 9.860512 28 C 10.515863 11.440439 11.532849 10.750908 9.808251 29 C 9.550939 10.402360 10.383036 9.545053 8.654235 30 C 8.218870 9.123117 9.171025 8.354717 7.401180 31 C 11.876934 12.756450 12.788723 11.985880 11.092296 32 H 4.639744 4.712901 4.909575 4.907993 4.773497 33 H 4.002562 5.096788 6.033564 5.987010 5.069735 34 H 1.083518 2.132575 3.401744 3.863101 3.400669 35 H 3.401847 2.146409 1.089847 2.175533 3.391003 36 H 3.972195 4.904337 4.898770 3.934634 2.702917 37 H 7.373360 8.607242 9.286742 8.876012 7.729504 38 H 9.134896 10.295009 10.774564 10.197032 9.070886 39 H 11.199198 12.258682 12.574939 11.907883 10.862718 40 H 9.951671 10.700599 10.543594 9.651879 8.857246 41 H 7.523110 8.349850 8.286884 7.412906 6.509559 42 H 4.048948 5.000373 5.090712 4.175639 2.936329 43 H 4.385761 5.613167 6.100815 5.457414 4.171606 21 22 23 24 25 21 C 0.000000 22 C 1.383996 0.000000 23 C 3.798894 2.429710 0.000000 24 C 3.529065 2.224238 1.400716 0.000000 25 C 4.803248 3.603147 2.549444 1.469572 0.000000 26 C 6.016776 4.726429 3.020419 2.506458 1.401960 27 C 7.215637 5.984542 4.403925 3.776081 2.422174 28 C 7.411101 6.328519 5.211786 4.262909 2.793556 29 C 6.471433 5.547769 4.962928 3.756111 2.422431 30 C 5.106055 4.163206 3.786584 2.477025 1.402680 31 C 8.790668 7.742605 6.616239 5.692807 4.223474 32 H 6.501318 7.733694 9.821193 9.944345 11.277351 33 H 4.635331 5.285543 6.666443 7.256823 8.706669 34 H 3.894702 4.639549 6.312451 6.647084 8.020064 35 H 6.067788 7.171209 9.302804 9.049866 10.103988 36 H 1.084613 2.091424 4.464382 3.868357 4.921123 37 H 4.847736 3.494015 1.082103 2.234544 2.934002 38 H 6.194475 4.838093 2.719677 2.743570 2.166871 39 H 8.150738 6.874994 5.063206 4.654690 3.407526 40 H 6.957468 6.192955 5.908640 4.626412 3.408185 41 H 4.479012 3.774282 4.057341 2.666342 2.149712 42 H 2.690636 3.866024 6.056637 5.867225 7.059193 43 H 2.820209 3.519254 5.223558 5.417428 6.738186 26 27 28 29 30 26 C 0.000000 27 C 1.386674 0.000000 28 C 2.410646 1.401861 0.000000 29 C 2.794184 2.431553 1.402393 0.000000 30 C 2.419975 2.793697 2.410230 1.385910 0.000000 31 C 3.716848 2.450166 1.429919 2.452123 3.717369 32 H 12.419276 13.663220 13.870054 12.864011 11.539339 33 H 9.556386 10.912893 11.474745 10.785813 9.412496 34 H 9.056013 10.336522 10.688944 9.835383 8.483009 35 H 11.391825 12.427809 12.313330 11.138277 9.976931 36 H 6.240497 7.312853 7.305399 6.221271 4.924192 37 H 2.888116 4.217719 5.257042 5.291858 4.302407 38 H 1.085150 2.132390 3.387807 3.879181 3.410135 39 H 2.150598 1.084950 2.158379 3.413031 3.878611 40 H 3.879242 3.412956 2.158775 1.085087 2.150409 41 H 3.398728 3.878292 3.398039 2.148522 1.084680 42 H 8.222961 9.379331 9.523696 8.544157 7.261600 43 H 7.699434 8.962731 9.365425 8.599227 7.275986 31 32 33 34 35 31 C 0.000000 32 H 15.225267 0.000000 33 H 12.896047 4.163877 0.000000 34 H 12.077011 4.921108 3.518664 0.000000 35 H 13.528613 5.487576 6.994372 4.271824 0.000000 36 H 8.622117 6.661700 5.414952 4.527568 5.885029 37 H 6.588457 10.683186 7.295025 7.066820 10.235938 38 H 4.580483 12.425604 9.276358 8.989970 11.687811 39 H 2.670576 14.553553 11.631060 11.168602 13.419888 40 H 2.673272 13.201921 11.420333 10.335621 11.236223 41 H 4.597585 10.785461 8.982905 7.900143 9.071015 42 H 10.847772 4.590790 3.833125 4.505513 6.125027 43 H 10.743168 5.157660 2.779435 4.413951 7.179352 36 37 38 39 40 36 H 0.000000 37 H 5.544071 0.000000 38 H 6.588297 2.232732 0.000000 39 H 8.311763 4.668343 2.458293 0.000000 40 H 6.552431 6.315384 4.964196 4.306413 0.000000 41 H 4.124213 4.782221 4.303108 4.963225 2.484455 42 H 2.691146 7.032053 8.360440 10.292183 8.913646 43 H 3.393518 6.050276 7.611650 9.760047 9.164526 41 42 43 41 H 0.000000 42 H 6.565037 0.000000 43 H 6.805977 1.784671 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): 0.3397525 0.0578722 0.0550312 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 2815.7634286360 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7185931647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000589 -0.000359 0.000207 Rot= 1.000000 0.000006 -0.000003 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2465. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3199 1001. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2465. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2482 1692. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404144 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 -0.000010252 0.000000630 2 9 -0.000000200 0.000000034 0.000001762 3 9 0.000004956 0.000007401 0.000010096 4 8 -0.000012637 -0.000008324 -0.000010836 5 1 0.000012546 0.000001260 0.000003294 6 7 0.000001526 -0.000001276 0.000001892 7 7 -0.000000966 -0.000002314 -0.000001635 8 7 -0.000005495 0.000002520 0.000001873 9 7 -0.000001119 -0.000000552 -0.000006088 10 7 0.000000390 0.000001492 0.000006135 11 6 0.000000674 0.000003650 -0.000004039 12 6 0.000000635 0.000000165 -0.000004563 13 6 0.000001871 -0.000004012 0.000001115 14 6 0.000010808 0.000009076 0.000001996 15 6 0.000001604 -0.000000269 0.000004962 16 6 -0.000001058 0.000005149 -0.000001923 17 6 -0.000002543 -0.000012003 -0.000005478 18 6 -0.000003926 0.000009027 0.000000056 19 6 0.000007852 -0.000001700 0.000008261 20 6 -0.000014464 -0.000004978 -0.000015195 21 6 -0.000005028 0.000007537 -0.000004162 22 6 -0.000000143 0.000009111 0.000003467 23 6 0.000002992 0.000003165 0.000002533 24 6 -0.000001110 -0.000003129 0.000002823 25 6 0.000000196 -0.000002550 0.000002149 26 6 0.000000883 -0.000002348 -0.000003042 27 6 0.000000633 -0.000002869 0.000004781 28 6 0.000000055 0.000001841 0.000006086 29 6 -0.000000266 0.000002394 -0.000001099 30 6 0.000002490 -0.000000217 0.000000689 31 6 0.000001331 -0.000005737 -0.000010110 32 1 -0.000001299 0.000001472 0.000000633 33 1 -0.000000578 0.000003368 0.000000336 34 1 -0.000000040 0.000000703 0.000005365 35 1 -0.000001248 -0.000003072 0.000000901 36 1 -0.000000896 -0.000000753 -0.000001340 37 1 0.000001659 -0.000000046 -0.000001452 38 1 -0.000000138 0.000001670 0.000001074 39 1 0.000001448 0.000000546 -0.000001377 40 1 0.000000810 -0.000002199 0.000000050 41 1 -0.000000184 -0.000001213 0.000000423 42 1 0.000000457 -0.000003308 -0.000002419 43 1 -0.000003012 0.000001539 0.000001375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015195 RMS 0.000004617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013229 RMS 0.000002679 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -7.42D-09 DEPred=-5.05D-09 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.48D-03 DXMaxT set to 3.86D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00072 0.00547 0.00787 0.00972 0.01240 Eigenvalues --- 0.01291 0.01536 0.01585 0.01713 0.01793 Eigenvalues --- 0.01821 0.01830 0.02016 0.02050 0.02060 Eigenvalues --- 0.02062 0.02109 0.02123 0.02128 0.02156 Eigenvalues --- 0.02165 0.02167 0.02187 0.02195 0.02200 Eigenvalues --- 0.02247 0.02272 0.02307 0.02410 0.02477 Eigenvalues --- 0.02499 0.02549 0.02583 0.03802 0.05497 Eigenvalues --- 0.05540 0.06332 0.06466 0.06941 0.07990 Eigenvalues --- 0.08110 0.08335 0.09239 0.12868 0.13247 Eigenvalues --- 0.15727 0.15815 0.15950 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16016 0.16110 0.16224 Eigenvalues --- 0.16352 0.17596 0.21895 0.22063 0.22388 Eigenvalues --- 0.22943 0.23174 0.23628 0.23762 0.23889 Eigenvalues --- 0.24166 0.24268 0.24886 0.24958 0.24976 Eigenvalues --- 0.25004 0.25302 0.25626 0.25896 0.26987 Eigenvalues --- 0.28260 0.28755 0.32223 0.33209 0.34310 Eigenvalues --- 0.34399 0.34899 0.35105 0.35261 0.35297 Eigenvalues --- 0.35312 0.35382 0.35492 0.35562 0.35734 Eigenvalues --- 0.35870 0.35966 0.36340 0.38164 0.39745 Eigenvalues --- 0.40504 0.41154 0.41540 0.41954 0.42339 Eigenvalues --- 0.43576 0.44541 0.44575 0.45368 0.45658 Eigenvalues --- 0.46413 0.46541 0.46693 0.47736 0.48235 Eigenvalues --- 0.49290 0.51196 0.51791 0.52219 0.52996 Eigenvalues --- 0.53980 0.54241 0.55926 0.56486 0.59632 Eigenvalues --- 0.61578 0.66918 1.26599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.52692613D-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: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00114985 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36143 0.00001 -0.00004 0.00001 -0.00002 3.36141 R2 3.19471 0.00000 -0.00002 0.00001 -0.00001 3.19470 R3 2.54594 -0.00000 0.00002 -0.00001 0.00001 2.54595 R4 2.58792 0.00001 -0.00000 0.00000 0.00000 2.58792 R5 1.82709 -0.00001 -0.00003 0.00001 -0.00002 1.82707 R6 2.66786 0.00001 -0.00004 0.00001 -0.00003 2.66783 R7 2.56910 0.00000 0.00001 -0.00000 0.00000 2.56910 R8 2.49371 -0.00000 0.00001 -0.00001 0.00000 2.49371 R9 2.55394 0.00000 0.00001 -0.00001 0.00000 2.55394 R10 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R11 2.54545 0.00000 -0.00001 0.00001 -0.00000 2.54545 R12 2.71807 0.00000 -0.00000 0.00000 -0.00000 2.71807 R13 2.53344 -0.00000 0.00000 -0.00001 -0.00001 2.53343 R14 2.53369 0.00001 0.00001 0.00000 0.00001 2.53369 R15 2.19736 0.00001 0.00000 -0.00000 0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R18 2.92599 -0.00000 -0.00001 0.00001 -0.00001 2.92598 R19 2.05563 -0.00000 -0.00001 0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R21 2.95639 -0.00000 0.00006 0.00000 0.00006 2.95645 R22 2.78640 0.00000 -0.00003 0.00001 -0.00002 2.78639 R23 2.64042 -0.00000 0.00000 -0.00000 0.00000 2.64043 R24 2.63689 -0.00000 -0.00002 0.00000 -0.00001 2.63688 R25 2.62459 -0.00000 -0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 -0.00000 0.00000 -0.00000 2.04755 R27 2.64452 0.00001 -0.00000 0.00001 0.00001 2.64453 R28 2.60667 0.00001 0.00002 -0.00001 0.00001 2.60667 R29 2.05951 -0.00000 -0.00000 0.00000 -0.00000 2.05951 R30 2.58317 -0.00001 0.00002 -0.00001 0.00001 2.58318 R31 2.61537 0.00001 0.00001 0.00000 0.00001 2.61538 R32 2.04962 -0.00000 0.00000 -0.00000 0.00000 2.04962 R33 2.64697 -0.00000 0.00001 -0.00001 0.00000 2.64697 R34 2.04488 -0.00000 -0.00000 -0.00000 -0.00001 2.04487 R35 2.77709 0.00000 0.00001 0.00001 0.00001 2.77710 R36 2.64932 0.00000 0.00000 0.00000 0.00001 2.64933 R37 2.65068 -0.00000 -0.00000 0.00001 0.00000 2.65069 R38 2.62043 0.00000 0.00000 -0.00001 -0.00000 2.62043 R39 2.05064 -0.00000 -0.00001 0.00000 -0.00001 2.05063 R40 2.64913 0.00000 -0.00000 0.00000 0.00000 2.64914 R41 2.05026 -0.00000 -0.00001 0.00000 -0.00000 2.05026 R42 2.65014 0.00000 -0.00000 -0.00000 -0.00000 2.65014 R43 2.70216 -0.00001 -0.00001 -0.00000 -0.00001 2.70215 R44 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R45 2.05052 -0.00000 -0.00000 0.00000 -0.00000 2.05051 R46 2.04975 -0.00000 -0.00000 -0.00000 -0.00000 2.04975 A1 1.55107 -0.00000 0.00001 -0.00000 0.00000 1.55107 A2 1.89925 0.00000 0.00002 0.00002 0.00004 1.89929 A3 1.78693 -0.00000 0.00002 -0.00002 0.00000 1.78693 A4 1.78425 0.00000 0.00001 -0.00000 0.00001 1.78426 A5 1.91657 -0.00000 0.00001 -0.00001 -0.00000 1.91656 A6 2.10802 0.00000 0.00001 -0.00000 0.00001 2.10803 A7 2.24981 0.00000 -0.00003 0.00002 -0.00002 2.24979 A8 1.95643 0.00000 0.00001 0.00001 0.00001 1.95645 A9 2.01169 -0.00000 -0.00002 0.00002 -0.00001 2.01169 A10 2.15060 0.00000 0.00002 -0.00001 0.00001 2.15061 A11 2.12086 0.00000 0.00001 -0.00001 -0.00000 2.12086 A12 1.92521 0.00000 -0.00002 0.00002 0.00000 1.92521 A13 2.21906 0.00000 0.00001 -0.00001 0.00000 2.21906 A14 2.13891 -0.00000 0.00000 -0.00001 -0.00000 2.13891 A15 1.93162 0.00000 -0.00000 0.00000 -0.00000 1.93162 A16 1.88019 -0.00000 0.00000 0.00001 0.00001 1.88020 A17 1.91775 0.00000 -0.00000 -0.00001 -0.00001 1.91774 A18 1.92806 0.00000 0.00002 0.00001 0.00002 1.92808 A19 1.88897 -0.00000 -0.00001 -0.00001 -0.00002 1.88895 A20 1.91746 0.00000 -0.00000 -0.00000 -0.00000 1.91746 A21 1.82881 -0.00001 -0.00002 0.00002 0.00000 1.82882 A22 1.95192 -0.00000 0.00004 -0.00003 0.00000 1.95192 A23 1.96037 0.00000 0.00001 0.00003 0.00004 1.96040 A24 1.90501 0.00001 0.00001 0.00000 0.00001 1.90503 A25 1.95138 0.00000 0.00002 0.00002 0.00004 1.95141 A26 1.86720 -0.00001 -0.00005 -0.00003 -0.00008 1.86712 A27 2.08515 -0.00001 -0.00002 -0.00001 -0.00003 2.08512 A28 2.12150 0.00001 0.00002 0.00000 0.00002 2.12152 A29 2.07150 0.00000 0.00000 0.00001 0.00001 2.07151 A30 2.07744 0.00000 0.00001 -0.00001 -0.00000 2.07743 A31 2.13209 -0.00001 0.00001 -0.00001 0.00001 2.13209 A32 2.07153 0.00000 -0.00002 0.00001 -0.00001 2.07153 A33 2.06821 0.00000 0.00000 -0.00000 0.00000 2.06821 A34 2.09136 0.00000 0.00001 -0.00001 0.00001 2.09137 A35 2.12239 -0.00001 -0.00001 0.00000 -0.00001 2.12239 A36 2.06283 -0.00000 0.00002 -0.00001 0.00001 2.06284 A37 2.07025 -0.00000 -0.00002 0.00001 -0.00001 2.07024 A38 2.14871 0.00000 0.00000 -0.00000 -0.00000 2.14871 A39 2.10816 0.00000 -0.00002 0.00001 -0.00001 2.10815 A40 2.05985 0.00000 -0.00000 0.00001 0.00001 2.05986 A41 2.10255 -0.00000 -0.00001 0.00001 -0.00001 2.10254 A42 2.11942 0.00000 0.00001 -0.00001 -0.00000 2.11942 A43 2.22334 0.00000 -0.00001 0.00002 0.00001 2.22334 A44 2.04778 -0.00000 0.00000 -0.00001 -0.00001 2.04777 A45 2.01207 0.00000 0.00001 -0.00001 0.00000 2.01208 A46 1.96711 -0.00000 0.00000 -0.00000 -0.00000 1.96711 A47 2.19506 -0.00000 -0.00000 0.00001 0.00000 2.19507 A48 2.11964 0.00000 0.00000 -0.00000 -0.00000 2.11964 A49 1.94890 0.00000 0.00001 0.00000 0.00001 1.94890 A50 2.10267 -0.00000 -0.00004 -0.00001 -0.00005 2.10262 A51 2.23147 0.00000 0.00004 0.00001 0.00004 2.23151 A52 2.00118 -0.00000 -0.00002 -0.00000 -0.00002 2.00116 A53 2.09528 0.00000 -0.00001 -0.00001 -0.00002 2.09527 A54 2.18661 -0.00000 0.00003 0.00001 0.00004 2.18665 A55 2.12177 0.00000 0.00003 0.00000 0.00003 2.12181 A56 2.07966 -0.00000 -0.00001 0.00000 -0.00001 2.07964 A57 2.08175 -0.00000 -0.00001 -0.00000 -0.00002 2.08173 A58 2.10467 0.00000 0.00001 0.00000 0.00001 2.10468 A59 2.10618 0.00000 0.00003 0.00001 0.00003 2.10621 A60 2.07225 -0.00000 -0.00003 -0.00001 -0.00004 2.07221 A61 2.08823 -0.00000 0.00000 0.00000 0.00001 2.08824 A62 2.10233 0.00000 -0.00000 -0.00000 -0.00001 2.10232 A63 2.09262 0.00000 0.00000 -0.00000 0.00000 2.09262 A64 2.09868 -0.00000 -0.00001 -0.00000 -0.00001 2.09867 A65 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 A66 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A67 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A68 2.09230 0.00000 0.00001 -0.00000 0.00001 2.09230 A69 2.10296 -0.00000 -0.00001 -0.00000 -0.00001 2.10296 A70 2.10510 0.00000 0.00001 0.00000 0.00001 2.10511 A71 2.07769 -0.00000 -0.00000 -0.00000 -0.00001 2.07768 A72 2.10040 -0.00000 -0.00001 -0.00000 -0.00001 2.10039 A73 3.14102 0.00000 0.00000 0.00000 0.00001 3.14103 A74 3.14125 0.00000 0.00015 -0.00008 0.00007 3.14132 D1 -0.00680 -0.00000 -0.00001 0.00004 0.00003 -0.00677 D2 3.07897 -0.00000 0.00004 0.00002 0.00006 3.07903 D3 -0.00043 0.00000 0.00004 -0.00004 -0.00000 -0.00044 D4 3.12366 0.00000 0.00013 0.00001 0.00015 3.12380 D5 -2.87941 -0.00000 0.00023 -0.00002 0.00022 -2.87920 D6 -0.81793 0.00000 0.00025 -0.00002 0.00023 -0.81770 D7 1.28186 -0.00001 0.00022 -0.00007 0.00015 1.28201 D8 0.00389 0.00000 -0.00018 0.00014 -0.00004 0.00385 D9 3.13680 0.00000 -0.00001 0.00002 0.00001 3.13681 D10 -0.01167 -0.00000 0.00011 -0.00011 0.00000 -0.01167 D11 3.12936 0.00000 0.00009 -0.00004 0.00005 3.12941 D12 -0.01235 -0.00000 -0.00009 0.00003 -0.00006 -0.01241 D13 -3.02401 -0.00000 -0.00001 0.00000 -0.00000 -3.02401 D14 0.00523 0.00000 0.00017 -0.00010 0.00006 0.00529 D15 -3.12784 0.00000 0.00000 0.00001 0.00001 -3.12783 D16 0.01594 0.00000 -0.00002 0.00006 0.00004 0.01598 D17 -3.12512 0.00000 0.00000 -0.00001 -0.00000 -3.12513 D18 3.01399 0.00000 -0.00010 0.00008 -0.00002 3.01397 D19 -0.12707 0.00000 -0.00008 0.00001 -0.00006 -0.12714 D20 1.74608 0.00000 -0.00006 -0.00001 -0.00007 1.74601 D21 -0.36343 -0.00000 -0.00008 -0.00002 -0.00010 -0.36354 D22 -2.45194 -0.00000 -0.00008 -0.00002 -0.00010 -2.45204 D23 -1.23822 0.00000 0.00003 -0.00003 -0.00000 -1.23822 D24 2.93546 -0.00000 0.00001 -0.00005 -0.00004 2.93542 D25 0.84695 -0.00000 0.00001 -0.00005 -0.00003 0.84692 D26 0.01240 0.00000 -0.00002 -0.00002 -0.00004 0.01235 D27 -3.07611 0.00000 -0.00008 -0.00000 -0.00008 -3.07619 D28 -0.01300 0.00000 0.00006 -0.00002 0.00004 -0.01296 D29 -3.13933 -0.00000 -0.00005 -0.00001 -0.00006 -3.13939 D30 1.20781 -0.00000 -0.00005 -0.00002 -0.00008 1.20774 D31 -0.88527 0.00000 -0.00009 0.00001 -0.00008 -0.88536 D32 -2.94757 0.00000 -0.00005 0.00003 -0.00001 -2.94758 D33 -2.99452 -0.00000 -0.00004 -0.00001 -0.00005 -2.99457 D34 1.19558 -0.00000 -0.00008 0.00002 -0.00006 1.19553 D35 -0.86671 0.00000 -0.00004 0.00005 0.00002 -0.86670 D36 -0.89460 -0.00000 -0.00004 -0.00001 -0.00005 -0.89465 D37 -2.98769 -0.00000 -0.00008 0.00002 -0.00006 -2.98774 D38 1.23320 0.00000 -0.00003 0.00005 0.00001 1.23322 D39 -0.08510 0.00000 0.00005 0.00005 0.00010 -0.08500 D40 -3.11763 0.00000 0.00001 0.00005 0.00007 -3.11756 D41 1.93034 -0.00000 0.00006 0.00006 0.00011 1.93045 D42 -1.10219 -0.00000 0.00002 0.00006 0.00008 -1.10211 D43 -2.23848 0.00000 0.00005 0.00006 0.00011 -2.23837 D44 1.01218 0.00000 0.00002 0.00006 0.00008 1.01226 D45 0.13003 0.00000 -0.00041 0.00009 -0.00032 0.12971 D46 -3.01025 0.00000 -0.00031 0.00009 -0.00023 -3.01047 D47 -1.92028 0.00000 -0.00040 0.00003 -0.00037 -1.92064 D48 1.22263 0.00000 -0.00031 0.00003 -0.00028 1.22236 D49 2.27818 -0.00000 -0.00039 0.00004 -0.00035 2.27782 D50 -0.86210 -0.00000 -0.00030 0.00004 -0.00026 -0.86236 D51 -3.06244 -0.00000 -0.00005 0.00003 -0.00002 -3.06246 D52 0.00808 0.00000 -0.00004 0.00001 -0.00004 0.00805 D53 -0.02678 0.00000 -0.00001 0.00002 0.00001 -0.02677 D54 3.04374 0.00000 -0.00001 0.00000 -0.00001 3.04374 D55 0.02532 -0.00000 0.00012 -0.00012 -0.00000 0.02532 D56 3.11092 -0.00000 0.00000 0.00003 0.00003 3.11095 D57 -3.00804 -0.00000 0.00008 -0.00011 -0.00003 -3.00807 D58 0.07757 -0.00000 -0.00003 0.00003 0.00000 0.07757 D59 3.13808 0.00000 -0.00006 0.00005 -0.00001 3.13806 D60 -0.05675 -0.00000 0.00004 -0.00006 -0.00003 -0.05677 D61 0.06506 -0.00000 -0.00006 0.00006 0.00000 0.06507 D62 -3.12976 -0.00000 0.00003 -0.00004 -0.00001 -3.12977 D63 -3.10543 -0.00000 0.00008 -0.00006 0.00001 -3.10542 D64 0.09119 -0.00000 0.00005 -0.00003 0.00002 0.09120 D65 0.09008 0.00000 -0.00002 0.00005 0.00003 0.09011 D66 -2.99648 0.00000 -0.00005 0.00008 0.00003 -2.99645 D67 -0.03917 -0.00000 -0.00002 0.00001 -0.00001 -0.03919 D68 3.04474 -0.00000 0.00001 -0.00002 -0.00001 3.04473 D69 3.04007 0.00000 -0.00007 0.00010 0.00003 3.04011 D70 -0.04417 0.00000 0.00005 -0.00005 -0.00000 -0.04418 D71 0.07165 0.00000 0.00003 0.00007 0.00011 0.07175 D72 -3.13031 0.00000 0.00009 0.00005 0.00014 -3.13017 D73 -3.07124 0.00000 -0.00006 0.00008 0.00002 -3.07122 D74 0.00999 0.00000 -0.00000 0.00006 0.00006 0.01004 D75 0.00771 -0.00000 -0.00007 0.00005 -0.00002 0.00769 D76 3.13311 -0.00000 0.00005 0.00004 0.00009 3.13320 D77 -3.11478 -0.00000 -0.00017 -0.00002 -0.00018 -3.11496 D78 0.01062 0.00000 -0.00005 -0.00002 -0.00008 0.01055 D79 -2.97786 -0.00000 -0.00130 -0.00032 -0.00161 -2.97947 D80 0.16151 -0.00000 -0.00130 -0.00030 -0.00160 0.15992 D81 0.18073 -0.00000 -0.00141 -0.00031 -0.00173 0.17900 D82 -2.96308 -0.00000 -0.00141 -0.00030 -0.00171 -2.96479 D83 -3.13815 -0.00000 -0.00004 -0.00000 -0.00004 -3.13819 D84 0.01703 -0.00000 -0.00014 -0.00002 -0.00016 0.01687 D85 0.00566 0.00000 -0.00004 -0.00001 -0.00005 0.00561 D86 -3.12235 -0.00000 -0.00014 -0.00003 -0.00018 -3.12252 D87 3.13843 0.00000 0.00004 0.00000 0.00005 3.13848 D88 -0.00112 0.00000 0.00003 -0.00001 0.00002 -0.00110 D89 -0.00532 -0.00000 0.00004 0.00001 0.00006 -0.00526 D90 3.13831 0.00000 0.00003 0.00001 0.00004 3.13834 D91 -0.00206 0.00000 0.00000 0.00000 0.00001 -0.00205 D92 -3.13899 -0.00000 -0.00003 -0.00000 -0.00003 -3.13902 D93 3.12621 0.00000 0.00010 0.00002 0.00013 3.12634 D94 -0.01072 0.00000 0.00008 0.00002 0.00009 -0.01062 D95 -0.00196 -0.00000 0.00003 0.00001 0.00003 -0.00193 D96 -3.14143 -0.00000 0.00002 0.00000 0.00002 -3.14141 D97 3.13500 0.00000 0.00006 0.00001 0.00007 3.13507 D98 -0.00447 -0.00000 0.00004 0.00001 0.00006 -0.00442 D99 0.00230 0.00000 -0.00002 -0.00000 -0.00003 0.00227 D100 -3.14104 0.00000 -0.00001 -0.00000 -0.00001 -3.14105 D101 -3.14142 0.00000 -0.00001 -0.00000 -0.00001 -3.14143 D102 -0.00157 0.00000 0.00001 -0.00000 0.00001 -0.00156 D103 0.00138 0.00000 -0.00001 -0.00001 -0.00002 0.00136 D104 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14091 D105 -3.13846 -0.00000 -0.00003 -0.00001 -0.00004 -3.13850 D106 0.00107 -0.00000 -0.00001 -0.00000 -0.00002 0.00105 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.006991 0.000006 NO RMS Displacement 0.001150 0.000004 NO Predicted change in Energy=-7.634668D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183030 5.327213 7.763631 2 9 0 -0.091159 7.407588 1.286974 3 9 0 2.997253 10.136715 4.855165 4 8 0 2.694117 5.903236 5.077565 5 1 0 1.743538 5.734425 5.025675 6 7 0 4.826269 6.200990 1.541681 7 7 0 4.811447 8.211203 2.581663 8 7 0 4.681012 7.208905 3.478829 9 7 0 1.877482 7.709116 8.781287 10 7 0 -0.081918 9.166518 15.977784 11 6 0 4.898391 7.554745 1.439644 12 6 0 4.680199 6.022503 2.840987 13 6 0 4.408813 7.490595 4.862803 14 6 0 2.904763 7.295801 5.174750 15 6 0 2.056268 8.087327 4.125391 16 6 0 1.302706 7.385815 3.180753 17 6 0 0.628877 8.094944 2.194823 18 6 0 0.632391 9.494058 2.165658 19 6 0 1.415438 10.163023 3.083289 20 6 0 2.131097 9.477037 4.024475 21 6 0 2.548062 7.824751 6.504075 22 6 0 2.193517 7.100869 7.629132 23 6 0 1.758204 5.486655 9.392157 24 6 0 1.642941 6.831290 9.767230 25 6 0 1.278203 7.310406 11.107780 26 6 0 1.213482 6.440856 12.205594 27 6 0 0.863119 6.914187 13.461008 28 6 0 0.573675 8.275005 13.633101 29 6 0 0.639915 9.154652 12.542900 30 6 0 0.990750 8.670839 11.292467 31 6 0 0.212206 8.767045 14.926119 32 1 0 5.026101 8.071969 0.498636 33 1 0 4.571800 5.083045 3.361827 34 1 0 1.277769 6.302974 3.151709 35 1 0 -0.020599 10.003008 1.456899 36 1 0 2.558829 8.901897 6.630669 37 1 0 1.594132 4.609930 10.004835 38 1 0 1.448455 5.387543 12.092174 39 1 0 0.816033 6.239747 14.309551 40 1 0 0.415167 10.206932 12.682918 41 1 0 1.044938 9.340780 10.441132 42 1 0 4.707526 8.518460 5.056579 43 1 0 4.980756 6.811405 5.499682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172656 0.000000 3 F 5.679212 5.451459 0.000000 4 O 2.794274 4.938564 4.250141 0.000000 5 H 2.802745 4.488148 4.580505 0.966845 0.000000 6 N 6.816367 5.069699 5.460257 4.139710 4.675374 7 N 6.486815 5.133962 3.488224 4.004913 4.638932 8 N 5.304735 5.255218 3.647111 2.865045 3.632571 9 N 2.608150 7.754431 4.749901 4.200673 4.245229 10 N 9.345725 14.795737 11.581677 11.711967 11.621543 11 C 7.233802 4.994053 4.684728 4.562979 5.111387 12 C 5.563426 5.205696 4.880160 2.993498 3.671489 13 C 4.248427 5.748321 2.999086 2.346490 3.195990 14 C 3.331447 4.909465 2.860329 1.411756 1.951553 15 C 4.568488 3.623548 2.370235 2.466524 2.538593 16 C 5.100548 2.351538 3.639038 2.780641 2.514986 17 C 6.409941 1.347257 4.105539 4.168813 3.850745 18 C 7.148733 2.376756 3.638547 5.062008 4.852750 19 C 6.773468 3.617873 2.375368 4.874212 4.846957 20 C 5.586146 4.088392 1.369470 3.768029 3.893551 21 C 2.820891 5.861540 2.875040 2.397599 2.683726 22 C 1.778780 6.748095 4.190137 2.862765 2.974498 23 C 1.690561 8.532533 6.613819 4.434544 4.373531 24 C 2.562880 8.674905 6.073581 4.894816 4.867811 25 C 3.991879 9.916291 7.073779 6.352042 6.300179 26 C 4.680946 11.038702 8.418434 7.300008 7.234034 27 C 6.059765 12.221342 9.433968 8.640411 8.562816 28 C 6.762409 12.394405 9.294722 9.127911 9.050464 29 C 6.314420 11.414140 8.100788 8.397779 8.332143 30 C 5.005402 10.142792 6.900268 7.013280 6.961458 31 C 8.186441 13.710085 10.538339 10.552502 10.467118 32 H 8.270242 5.220079 5.230559 5.577468 6.060809 33 H 5.014152 5.608182 5.499895 2.672483 3.345408 34 H 4.800149 2.563469 4.533868 2.423789 2.012942 35 H 8.154380 2.601933 4.546814 6.106311 5.836877 36 H 3.768712 6.149023 2.206674 3.379705 3.643293 37 H 2.425755 9.309575 7.683307 5.211583 5.106745 38 H 4.390845 11.099700 8.793617 7.142993 7.081159 39 H 6.749109 13.106273 10.456075 9.427089 9.343767 40 H 7.150971 11.745648 8.242925 9.030881 8.966675 41 H 4.957115 9.424784 5.970601 6.580604 6.543777 42 H 4.887255 6.202527 2.363123 3.300554 4.066574 43 H 3.893014 6.620171 3.925223 2.496332 3.444437 6 7 8 9 10 6 N 0.000000 7 N 2.263346 0.000000 8 N 2.188500 1.351489 0.000000 9 N 7.961261 6.877178 6.018809 0.000000 10 N 15.533374 14.293835 13.518197 7.599529 0.000000 11 C 1.359509 1.320115 2.079696 7.940368 15.451822 12 C 1.319617 2.207913 1.346993 6.781375 14.322641 13 C 3.587087 2.425900 1.438341 4.670108 12.104470 14 C 4.253232 3.346268 2.457389 3.772697 11.363336 15 C 4.231634 3.160610 2.842350 4.674652 12.091969 16 C 4.062741 3.653962 3.396042 5.639226 12.994310 17 C 4.650995 4.202030 4.342066 6.714863 13.842814 18 C 5.368636 4.391274 4.830908 6.964396 13.834462 19 C 5.450507 3.948938 4.421226 6.221119 13.019336 20 C 4.915354 3.296714 3.456042 5.081055 12.160405 21 C 5.696681 4.545061 3.752447 2.376709 9.923120 22 C 6.693147 5.793388 4.839868 1.340636 8.896320 23 C 8.458916 7.945331 6.817360 2.307970 7.765174 24 C 8.842540 7.973454 6.994031 1.340774 6.855611 25 C 10.263032 9.273075 8.354060 2.435298 5.386281 26 C 11.261829 10.425907 9.421788 3.711504 4.830809 27 C 12.581159 11.646102 10.691448 4.853930 3.507172 28 C 12.984164 11.836260 11.005273 5.055713 2.592709 29 C 12.135753 10.840573 10.113050 4.215552 3.509930 30 C 10.765183 9.522977 8.764030 2.831471 4.832030 31 C 14.388098 13.185127 12.387028 6.453783 1.162793 32 H 2.151381 2.098681 3.121781 8.868358 16.336889 33 H 2.151160 3.232872 2.131877 6.597435 14.053264 34 H 3.898006 4.056252 3.536917 5.833441 13.211996 35 H 6.160735 5.274877 5.830982 7.906409 14.545088 36 H 6.191444 4.684635 4.159806 2.551885 9.716590 37 H 9.197997 8.855719 7.672826 3.343996 7.697257 38 H 11.107845 10.475333 9.378512 4.066416 5.632110 39 H 13.382899 12.545650 11.540445 5.817854 3.486447 40 H 12.634577 11.195784 10.578320 4.858001 3.490802 41 H 10.166463 8.788276 8.138771 2.471951 5.652848 42 H 4.211801 2.496080 2.050594 4.747382 11.942842 43 H 4.007773 3.240824 2.081274 4.604902 11.872988 11 12 13 14 15 11 C 0.000000 12 C 2.087854 0.000000 13 C 3.458586 2.513301 0.000000 14 C 4.241771 3.196859 1.548362 0.000000 15 C 3.946460 3.577458 2.536599 1.564484 0.000000 16 C 3.998618 3.658076 3.533861 2.559436 1.397253 17 C 4.369309 4.596276 4.665970 3.833829 2.400957 18 C 4.742023 5.375176 5.054683 4.364704 2.801227 19 C 4.651413 5.278379 4.389629 3.848800 2.409389 20 C 4.246702 4.453355 3.136358 2.584470 1.395377 21 C 5.589759 4.605683 2.503564 1.474493 2.443142 22 C 6.769942 5.502072 3.565390 2.562784 3.642545 23 C 8.796604 7.193262 5.617522 4.730130 5.881425 24 C 8.970509 7.606045 5.669051 4.785273 5.794723 25 C 10.326583 9.031730 6.988056 6.151972 7.068433 26 C 11.433503 9.994449 8.076427 7.281767 8.289200 27 C 12.696729 11.320338 9.318440 8.542600 9.484387 28 C 12.957713 11.764651 9.604255 8.828166 9.624440 29 C 11.999026 10.966374 8.715364 7.929344 8.602308 30 C 10.658022 9.594437 7.376768 6.555962 7.269304 31 C 14.328817 13.173681 10.977758 10.222701 10.978082 32 H 1.081354 3.131544 4.445784 5.193126 4.687590 33 H 3.148135 1.079633 2.841793 3.310890 3.992073 34 H 4.196070 3.428082 3.760549 2.779480 2.176702 35 H 5.494610 6.313289 6.126344 5.450608 3.886394 36 H 5.851078 5.210836 2.922254 2.195203 2.681886 37 H 9.641191 7.927161 6.531551 5.679910 6.846438 38 H 11.405052 9.819969 8.090139 7.322092 8.433735 39 H 13.565743 12.104005 10.183995 9.429880 10.424435 40 H 12.391312 11.513624 9.191404 8.428841 8.967564 41 H 9.953181 9.054738 6.771750 5.947745 6.517861 42 H 3.747986 3.337573 1.087789 2.181471 2.842914 43 H 4.128347 2.789509 1.092718 2.156379 3.474088 16 17 18 19 20 16 C 0.000000 17 C 1.388872 0.000000 18 C 2.434015 1.399423 0.000000 19 C 2.781204 2.384324 1.379392 0.000000 20 C 2.402355 2.741254 2.387804 1.366959 0.000000 21 C 3.576038 4.725031 5.027747 4.295594 3.008708 22 C 4.545637 5.741776 6.165550 5.535963 4.317826 23 C 6.511208 7.738227 8.339605 7.860517 6.698821 24 C 6.618530 7.743804 8.117601 7.471766 6.341728 25 C 7.927424 8.970949 9.227511 8.517554 7.456201 26 C 9.074617 10.163331 10.509997 9.854530 8.774458 27 C 10.300452 11.330312 11.588524 10.888390 9.860229 28 C 10.515404 11.439828 11.532206 10.750428 9.807962 29 C 9.550805 10.402202 10.382794 9.544763 8.653966 30 C 8.218790 9.123032 9.170864 8.354494 7.400949 31 C 11.876473 12.755831 12.788059 11.985372 11.091982 32 H 4.639853 4.713084 4.909785 4.908139 4.773553 33 H 4.002814 5.097066 6.033805 5.987185 5.069843 34 H 1.083518 2.132568 3.401739 3.863110 3.400672 35 H 3.401838 2.146406 1.089846 2.175535 3.391001 36 H 3.972188 4.904347 4.898790 3.934678 2.702960 37 H 7.372826 8.606586 9.286137 8.875617 7.729279 38 H 9.133879 10.293652 10.773353 10.196387 9.070707 39 H 11.198236 12.257382 12.573719 11.907156 10.862423 40 H 9.951762 10.700762 10.543630 9.651702 8.856963 41 H 7.523393 8.350259 8.287168 7.412908 6.509362 42 H 4.049001 5.000439 5.090770 4.175680 2.936341 43 H 4.385822 5.613236 6.100871 5.457453 4.171617 21 22 23 24 25 21 C 0.000000 22 C 1.384001 0.000000 23 C 3.798892 2.429700 0.000000 24 C 3.529078 2.224246 1.400717 0.000000 25 C 4.803248 3.603151 2.549477 1.469578 0.000000 26 C 6.016942 4.726531 3.020372 2.506490 1.401964 27 C 7.215752 5.984612 4.403927 3.776107 2.422182 28 C 7.411069 6.328517 5.211872 4.262933 2.793574 29 C 6.471250 5.547686 4.963059 3.756117 2.422442 30 C 5.105857 4.163109 3.786712 2.477023 1.402682 31 C 8.790618 7.742593 6.616328 5.692827 4.223489 32 H 6.501315 7.733728 9.821289 9.944441 11.277440 33 H 4.635320 5.285616 6.666641 7.256981 8.706820 34 H 3.894586 4.639240 6.311924 6.646622 8.019600 35 H 6.067685 7.170856 9.302145 9.049241 10.103292 36 H 1.084613 2.091430 4.464380 3.868369 4.921114 37 H 4.847718 3.493995 1.082100 2.234564 2.934087 38 H 6.194834 4.838321 2.719533 2.743645 2.166891 39 H 8.150928 6.875100 5.063161 4.654716 3.407529 40 H 6.957164 6.192811 5.908796 4.626405 3.408189 41 H 4.478632 3.774093 4.057509 2.666326 2.149710 42 H 2.690681 3.866243 6.057027 5.867577 7.059510 43 H 2.820226 3.519524 5.224095 5.417875 6.738595 26 27 28 29 30 26 C 0.000000 27 C 1.386673 0.000000 28 C 2.410650 1.401862 0.000000 29 C 2.794180 2.431547 1.402392 0.000000 30 C 2.419967 2.793687 2.410229 1.385909 0.000000 31 C 3.716849 2.450167 1.429916 2.452122 3.717366 32 H 12.419721 13.663600 13.870093 12.863714 11.539042 33 H 9.556891 10.913334 11.474872 10.785630 9.412292 34 H 9.055163 10.335722 10.688509 9.835313 8.482989 35 H 11.390625 12.426600 12.312557 11.138017 9.976768 36 H 6.240710 7.312998 7.305332 6.220980 4.923882 37 H 2.887996 4.217714 5.257225 5.292145 4.302679 38 H 1.085147 2.132362 3.387792 3.879175 3.410141 39 H 2.150592 1.084949 2.158379 3.413026 3.878600 40 H 3.879237 3.412953 2.158776 1.085086 2.150403 41 H 3.398720 3.878281 3.398033 2.148515 1.084679 42 H 8.223940 9.380169 9.523902 8.543723 7.261125 43 H 7.700579 8.963716 9.365735 8.598873 7.275575 31 32 33 34 35 31 C 0.000000 32 H 15.225274 0.000000 33 H 12.896153 4.163883 0.000000 34 H 12.076580 4.921193 3.518952 0.000000 35 H 13.527812 5.487837 6.994635 4.271813 0.000000 36 H 8.622024 6.661685 5.414888 4.527547 5.885049 37 H 6.588654 10.683255 7.295197 7.066244 10.235226 38 H 4.580457 12.426416 9.277228 8.988829 11.686304 39 H 2.670580 14.554144 11.631699 11.167571 13.418374 40 H 2.673278 13.201345 11.419919 10.335807 11.236325 41 H 4.597578 10.784840 8.982406 7.900516 9.071403 42 H 10.847926 4.590827 3.833104 4.505568 6.125091 43 H 10.743431 5.157669 2.779370 4.414023 7.179413 36 37 38 39 40 36 H 0.000000 37 H 5.544061 0.000000 38 H 6.588751 2.232238 0.000000 39 H 8.312016 4.668225 2.458246 0.000000 40 H 6.551955 6.315736 4.964189 4.306412 0.000000 41 H 4.123604 4.782563 4.303121 4.963212 2.484439 42 H 2.691037 7.032429 8.362044 10.293383 8.912706 43 H 3.393379 6.050794 7.613506 9.761429 9.163683 41 42 43 41 H 0.000000 42 H 6.563853 0.000000 43 H 6.804875 1.784666 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): 0.3397284 0.0578731 0.0550340 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 2815.7668489450 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7220145654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.001507 -0.000882 0.000504 Rot= 1.000000 0.000015 -0.000006 -0.000059 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1142. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2319 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3316 2653. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404146 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000279 -0.000011188 -0.000000230 2 9 0.000001204 0.000002053 0.000004048 3 9 0.000006131 0.000005052 0.000009353 4 8 -0.000006607 -0.000013097 -0.000008580 5 1 0.000006065 0.000001451 0.000003794 6 7 0.000005052 -0.000002223 0.000002232 7 7 0.000007539 0.000000201 0.000000628 8 7 -0.000012700 0.000003014 -0.000000921 9 7 -0.000000553 -0.000002926 -0.000006473 10 7 -0.000001165 -0.000000047 0.000003137 11 6 -0.000008021 0.000002031 -0.000000514 12 6 0.000005068 0.000000224 -0.000007599 13 6 0.000000842 -0.000005277 0.000001479 14 6 0.000008765 0.000020584 -0.000004207 15 6 0.000005329 -0.000009589 0.000008619 16 6 -0.000001521 0.000006784 -0.000002848 17 6 -0.000003692 -0.000011105 -0.000007243 18 6 -0.000001584 0.000007776 0.000000312 19 6 0.000006197 -0.000005132 0.000006537 20 6 -0.000015503 0.000000715 -0.000013737 21 6 -0.000005517 0.000004227 -0.000001505 22 6 0.000001359 0.000013708 0.000002524 23 6 0.000002770 0.000003315 0.000001966 24 6 -0.000001214 -0.000003560 0.000004636 25 6 0.000000298 -0.000002730 0.000001444 26 6 0.000000841 -0.000001075 -0.000002151 27 6 0.000000538 -0.000001166 0.000002833 28 6 -0.000001508 0.000000164 0.000004250 29 6 0.000000059 0.000000651 -0.000001481 30 6 0.000001969 0.000000150 0.000001185 31 6 0.000004616 -0.000003039 -0.000004713 32 1 -0.000001332 0.000001067 0.000000389 33 1 -0.000001501 0.000002911 0.000000001 34 1 -0.000000348 0.000000398 0.000003670 35 1 -0.000002049 -0.000002281 0.000000948 36 1 -0.000001716 -0.000000077 -0.000001783 37 1 0.000001243 0.000000093 -0.000000374 38 1 0.000000430 0.000000798 0.000000810 39 1 0.000001304 0.000000046 -0.000000429 40 1 0.000000475 -0.000001517 0.000000442 41 1 0.000000031 -0.000001072 0.000000177 42 1 -0.000000277 -0.000001691 -0.000002182 43 1 -0.000001595 0.000001377 0.000001556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020584 RMS 0.000004970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012387 RMS 0.000002431 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.07D-08 DEPred=-7.63D-09 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.49D-03 DXMaxT set to 3.86D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00050 0.00547 0.00713 0.00984 0.01238 Eigenvalues --- 0.01293 0.01519 0.01584 0.01741 0.01793 Eigenvalues --- 0.01822 0.01832 0.02016 0.02056 0.02062 Eigenvalues --- 0.02080 0.02123 0.02128 0.02141 0.02165 Eigenvalues --- 0.02166 0.02177 0.02195 0.02200 0.02217 Eigenvalues --- 0.02272 0.02276 0.02325 0.02401 0.02470 Eigenvalues --- 0.02509 0.02563 0.02583 0.03772 0.05517 Eigenvalues --- 0.05545 0.06485 0.06773 0.06907 0.07951 Eigenvalues --- 0.08119 0.08336 0.09260 0.12768 0.13358 Eigenvalues --- 0.15744 0.15833 0.15958 0.15998 0.16001 Eigenvalues --- 0.16004 0.16011 0.16016 0.16074 0.16218 Eigenvalues --- 0.16422 0.17564 0.21555 0.22042 0.22436 Eigenvalues --- 0.22970 0.23413 0.23614 0.23734 0.23918 Eigenvalues --- 0.24081 0.24302 0.24870 0.24951 0.24982 Eigenvalues --- 0.25061 0.25338 0.25599 0.25894 0.26869 Eigenvalues --- 0.28668 0.29181 0.32469 0.33156 0.34343 Eigenvalues --- 0.34413 0.34899 0.35132 0.35265 0.35303 Eigenvalues --- 0.35316 0.35383 0.35448 0.35560 0.35734 Eigenvalues --- 0.35859 0.35965 0.36328 0.38793 0.39655 Eigenvalues --- 0.40434 0.41108 0.41554 0.42315 0.42715 Eigenvalues --- 0.43589 0.44510 0.44677 0.45362 0.45620 Eigenvalues --- 0.46423 0.46535 0.46686 0.47636 0.48239 Eigenvalues --- 0.49374 0.51191 0.51832 0.52232 0.52857 Eigenvalues --- 0.53999 0.54277 0.55852 0.56520 0.58554 Eigenvalues --- 0.60514 0.66441 1.26398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.52751938D-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: 2.07269 -1.07269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00119322 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36141 0.00001 -0.00003 0.00002 -0.00000 3.36140 R2 3.19470 0.00000 -0.00001 0.00001 0.00000 3.19470 R3 2.54595 -0.00000 0.00001 -0.00001 -0.00001 2.54594 R4 2.58792 0.00001 0.00000 0.00001 0.00001 2.58793 R5 1.82707 -0.00001 -0.00002 0.00000 -0.00001 1.82706 R6 2.66783 0.00001 -0.00003 0.00002 -0.00001 2.66782 R7 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00001 -0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 -0.00000 0.00001 0.00000 2.54545 R12 2.71807 0.00000 -0.00000 0.00000 -0.00000 2.71807 R13 2.53343 -0.00000 -0.00001 -0.00001 -0.00002 2.53342 R14 2.53369 0.00001 0.00001 0.00001 0.00001 2.53371 R15 2.19736 0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04346 -0.00000 -0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R18 2.92598 -0.00000 -0.00001 -0.00001 -0.00002 2.92596 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00001 2.05562 R20 2.06494 -0.00000 -0.00000 0.00000 -0.00000 2.06494 R21 2.95645 -0.00001 0.00006 -0.00002 0.00005 2.95649 R22 2.78639 0.00000 -0.00002 0.00001 -0.00001 2.78638 R23 2.64043 -0.00000 0.00000 0.00000 0.00000 2.64043 R24 2.63688 0.00000 -0.00001 0.00001 -0.00001 2.63687 R25 2.62459 -0.00000 -0.00000 0.00000 -0.00000 2.62458 R26 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R27 2.64453 0.00001 0.00001 0.00001 0.00001 2.64454 R28 2.60667 0.00000 0.00001 -0.00001 -0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 -0.00000 -0.00000 2.05951 R30 2.58318 -0.00001 0.00001 -0.00001 -0.00000 2.58317 R31 2.61538 0.00000 0.00001 0.00000 0.00001 2.61540 R32 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 -0.00000 0.00000 -0.00001 -0.00000 2.64697 R34 2.04487 -0.00000 -0.00001 -0.00000 -0.00001 2.04486 R35 2.77710 0.00000 0.00001 0.00001 0.00002 2.77712 R36 2.64933 0.00000 0.00001 0.00000 0.00001 2.64933 R37 2.65069 0.00000 0.00001 0.00000 0.00001 2.65069 R38 2.62043 0.00000 -0.00000 -0.00000 -0.00000 2.62043 R39 2.05063 -0.00000 -0.00001 0.00000 -0.00001 2.05062 R40 2.64914 -0.00000 0.00000 -0.00000 0.00000 2.64914 R41 2.05026 -0.00000 -0.00000 0.00000 -0.00000 2.05025 R42 2.65014 0.00000 -0.00000 0.00000 -0.00000 2.65014 R43 2.70215 -0.00000 -0.00001 -0.00000 -0.00001 2.70214 R44 2.61899 0.00000 -0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 -0.00000 -0.00000 0.00000 -0.00000 2.05051 R46 2.04975 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 A1 1.55107 0.00000 0.00000 -0.00000 -0.00000 1.55107 A2 1.89929 -0.00000 0.00004 -0.00002 0.00003 1.89932 A3 1.78693 -0.00000 0.00000 -0.00000 0.00000 1.78693 A4 1.78426 0.00000 0.00001 -0.00000 0.00000 1.78426 A5 1.91656 -0.00000 -0.00000 0.00000 -0.00000 1.91656 A6 2.10803 -0.00000 0.00001 -0.00001 0.00000 2.10804 A7 2.24979 0.00000 -0.00002 0.00002 0.00000 2.24980 A8 1.95645 0.00000 0.00001 0.00001 0.00002 1.95647 A9 2.01169 0.00000 -0.00001 0.00000 -0.00000 2.01169 A10 2.15061 0.00000 0.00001 -0.00000 0.00001 2.15061 A11 2.12086 -0.00000 -0.00000 -0.00000 -0.00000 2.12085 A12 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21907 A14 2.13891 -0.00000 -0.00000 -0.00000 -0.00000 2.13890 A15 1.93162 0.00000 -0.00000 0.00001 0.00001 1.93163 A16 1.88020 -0.00000 0.00001 -0.00001 0.00000 1.88020 A17 1.91774 0.00000 -0.00001 0.00001 0.00000 1.91774 A18 1.92808 0.00000 0.00003 -0.00001 0.00001 1.92810 A19 1.88895 -0.00000 -0.00002 -0.00000 -0.00002 1.88893 A20 1.91746 0.00000 -0.00000 0.00000 -0.00000 1.91746 A21 1.82882 -0.00000 0.00000 -0.00001 -0.00001 1.82880 A22 1.95192 0.00000 0.00000 0.00001 0.00001 1.95192 A23 1.96040 0.00000 0.00004 -0.00001 0.00003 1.96043 A24 1.90503 0.00000 0.00002 0.00001 0.00003 1.90506 A25 1.95141 0.00000 0.00004 0.00002 0.00006 1.95148 A26 1.86712 -0.00001 -0.00009 -0.00001 -0.00011 1.86701 A27 2.08512 0.00000 -0.00003 0.00002 -0.00001 2.08511 A28 2.12152 -0.00000 0.00002 -0.00001 0.00001 2.12153 A29 2.07151 -0.00000 0.00001 -0.00000 0.00001 2.07152 A30 2.07743 0.00000 -0.00000 0.00001 0.00000 2.07744 A31 2.13209 -0.00000 0.00001 -0.00001 -0.00000 2.13209 A32 2.07153 0.00000 -0.00001 0.00000 -0.00000 2.07152 A33 2.06821 0.00000 0.00000 0.00000 0.00001 2.06822 A34 2.09137 0.00000 0.00001 -0.00000 0.00000 2.09137 A35 2.12239 -0.00000 -0.00001 -0.00000 -0.00001 2.12237 A36 2.06284 -0.00000 0.00001 -0.00001 0.00000 2.06284 A37 2.07024 -0.00000 -0.00001 0.00000 -0.00001 2.07023 A38 2.14871 0.00000 -0.00000 0.00001 0.00000 2.14871 A39 2.10815 0.00000 -0.00001 0.00002 0.00001 2.10815 A40 2.05986 -0.00000 0.00001 -0.00000 0.00000 2.05986 A41 2.10254 0.00000 -0.00001 0.00001 0.00000 2.10254 A42 2.11942 0.00000 -0.00000 -0.00001 -0.00001 2.11942 A43 2.22334 0.00000 0.00001 -0.00001 -0.00000 2.22334 A44 2.04777 -0.00000 -0.00001 -0.00000 -0.00001 2.04776 A45 2.01208 0.00000 0.00000 0.00001 0.00001 2.01209 A46 1.96711 -0.00000 -0.00000 -0.00001 -0.00001 1.96710 A47 2.19507 0.00000 0.00000 -0.00001 -0.00001 2.19506 A48 2.11964 0.00000 -0.00000 0.00002 0.00002 2.11966 A49 1.94890 0.00000 0.00001 0.00000 0.00001 1.94891 A50 2.10262 -0.00000 -0.00005 0.00000 -0.00005 2.10257 A51 2.23151 -0.00000 0.00004 -0.00001 0.00004 2.23155 A52 2.00116 -0.00000 -0.00002 -0.00000 -0.00003 2.00113 A53 2.09527 0.00000 -0.00002 0.00000 -0.00002 2.09525 A54 2.18665 -0.00000 0.00004 0.00000 0.00004 2.18669 A55 2.12181 0.00000 0.00004 0.00001 0.00004 2.12185 A56 2.07964 -0.00000 -0.00002 -0.00000 -0.00002 2.07963 A57 2.08173 -0.00000 -0.00002 -0.00000 -0.00003 2.08171 A58 2.10468 0.00000 0.00001 0.00000 0.00001 2.10469 A59 2.10621 0.00000 0.00004 -0.00000 0.00003 2.10625 A60 2.07221 -0.00000 -0.00004 -0.00000 -0.00005 2.07217 A61 2.08824 -0.00000 0.00001 0.00000 0.00001 2.08824 A62 2.10232 0.00000 -0.00001 0.00000 -0.00000 2.10232 A63 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A64 2.09867 -0.00000 -0.00001 -0.00000 -0.00001 2.09866 A65 2.09120 -0.00000 0.00000 0.00000 0.00001 2.09121 A66 2.09331 0.00000 0.00000 0.00000 0.00001 2.09332 A67 2.08792 0.00000 0.00000 0.00000 0.00000 2.08793 A68 2.09230 -0.00000 0.00001 -0.00000 0.00000 2.09231 A69 2.10296 0.00000 -0.00001 0.00000 -0.00001 2.10295 A70 2.10511 0.00000 0.00001 0.00000 0.00002 2.10513 A71 2.07768 -0.00000 -0.00001 -0.00000 -0.00001 2.07767 A72 2.10039 0.00000 -0.00001 0.00000 -0.00001 2.10038 A73 3.14103 -0.00000 0.00001 -0.00000 0.00000 3.14103 A74 3.14132 -0.00000 0.00008 -0.00006 0.00001 3.14134 D1 -0.00677 -0.00000 0.00003 -0.00006 -0.00003 -0.00681 D2 3.07903 -0.00000 0.00007 -0.00006 0.00001 3.07904 D3 -0.00044 0.00000 -0.00000 0.00006 0.00005 -0.00038 D4 3.12380 0.00000 0.00016 0.00002 0.00017 3.12398 D5 -2.87920 -0.00000 0.00023 -0.00017 0.00006 -2.87914 D6 -0.81770 0.00000 0.00025 -0.00016 0.00009 -0.81761 D7 1.28201 -0.00000 0.00016 -0.00018 -0.00002 1.28198 D8 0.00385 0.00000 -0.00004 0.00004 -0.00000 0.00384 D9 3.13681 0.00000 0.00001 -0.00002 -0.00001 3.13679 D10 -0.01167 -0.00000 0.00000 0.00004 0.00004 -0.01163 D11 3.12941 -0.00000 0.00005 -0.00004 0.00001 3.12942 D12 -0.01241 0.00000 -0.00006 0.00012 0.00005 -0.01236 D13 -3.02401 -0.00000 -0.00000 0.00001 0.00000 -3.02401 D14 0.00529 -0.00000 0.00007 -0.00010 -0.00003 0.00526 D15 -3.12783 -0.00000 0.00001 -0.00004 -0.00002 -3.12785 D16 0.01598 -0.00000 0.00004 -0.00010 -0.00006 0.01592 D17 -3.12513 -0.00000 -0.00000 -0.00003 -0.00003 -3.12516 D18 3.01397 0.00000 -0.00002 0.00002 -0.00001 3.01397 D19 -0.12714 0.00000 -0.00007 0.00009 0.00002 -0.12711 D20 1.74601 0.00000 -0.00007 0.00004 -0.00003 1.74598 D21 -0.36354 0.00000 -0.00011 0.00005 -0.00006 -0.36359 D22 -2.45204 0.00000 -0.00011 0.00005 -0.00005 -2.45209 D23 -1.23822 -0.00000 -0.00000 -0.00009 -0.00009 -1.23831 D24 2.93542 -0.00000 -0.00004 -0.00007 -0.00011 2.93530 D25 0.84692 -0.00000 -0.00004 -0.00008 -0.00011 0.84681 D26 0.01235 0.00000 -0.00005 0.00005 -0.00000 0.01235 D27 -3.07619 0.00000 -0.00008 0.00005 -0.00004 -3.07622 D28 -0.01296 -0.00000 0.00004 -0.00000 0.00004 -0.01292 D29 -3.13939 -0.00000 -0.00007 -0.00002 -0.00008 -3.13947 D30 1.20774 0.00000 -0.00008 0.00008 -0.00000 1.20774 D31 -0.88536 0.00000 -0.00009 0.00008 -0.00001 -0.88537 D32 -2.94758 0.00000 -0.00001 0.00007 0.00006 -2.94752 D33 -2.99457 -0.00000 -0.00005 0.00007 0.00001 -2.99455 D34 1.19553 -0.00000 -0.00006 0.00006 0.00000 1.19553 D35 -0.86670 0.00000 0.00002 0.00006 0.00008 -0.86662 D36 -0.89465 -0.00000 -0.00005 0.00006 0.00001 -0.89464 D37 -2.98774 -0.00000 -0.00006 0.00006 -0.00001 -2.98775 D38 1.23322 0.00000 0.00002 0.00005 0.00007 1.23328 D39 -0.08500 0.00000 0.00011 -0.00002 0.00009 -0.08491 D40 -3.11756 0.00000 0.00007 -0.00001 0.00007 -3.11749 D41 1.93045 -0.00000 0.00012 -0.00002 0.00009 1.93054 D42 -1.10211 -0.00000 0.00009 -0.00001 0.00007 -1.10204 D43 -2.23837 0.00000 0.00012 0.00000 0.00012 -2.23825 D44 1.01226 0.00000 0.00009 0.00001 0.00010 1.01236 D45 0.12971 0.00000 -0.00034 0.00008 -0.00026 0.12945 D46 -3.01047 0.00000 -0.00024 0.00008 -0.00016 -3.01064 D47 -1.92064 0.00000 -0.00039 0.00009 -0.00030 -1.92095 D48 1.22236 0.00000 -0.00030 0.00009 -0.00021 1.22215 D49 2.27782 -0.00000 -0.00038 0.00007 -0.00031 2.27752 D50 -0.86236 -0.00000 -0.00028 0.00007 -0.00021 -0.86257 D51 -3.06246 0.00000 -0.00002 0.00003 0.00001 -3.06245 D52 0.00805 0.00000 -0.00004 0.00002 -0.00001 0.00803 D53 -0.02677 0.00000 0.00001 0.00002 0.00003 -0.02674 D54 3.04374 0.00000 -0.00001 0.00001 0.00001 3.04374 D55 0.02532 -0.00000 -0.00000 0.00001 0.00001 0.02533 D56 3.11095 -0.00000 0.00003 -0.00005 -0.00002 3.11093 D57 -3.00807 -0.00000 -0.00003 0.00002 -0.00001 -3.00808 D58 0.07757 -0.00000 0.00000 -0.00004 -0.00004 0.07753 D59 3.13806 0.00000 -0.00001 0.00002 0.00001 3.13807 D60 -0.05677 -0.00000 -0.00003 0.00001 -0.00002 -0.05679 D61 0.06507 -0.00000 0.00000 0.00003 0.00003 0.06510 D62 -3.12977 -0.00000 -0.00001 0.00001 0.00001 -3.12976 D63 -3.10542 -0.00000 0.00001 -0.00003 -0.00001 -3.10543 D64 0.09120 -0.00000 0.00002 0.00000 0.00002 0.09122 D65 0.09011 -0.00000 0.00003 -0.00001 0.00001 0.09012 D66 -2.99645 0.00000 0.00003 0.00002 0.00005 -2.99641 D67 -0.03919 -0.00000 -0.00001 -0.00001 -0.00002 -0.03921 D68 3.04473 -0.00000 -0.00001 -0.00004 -0.00006 3.04467 D69 3.04011 0.00000 0.00003 -0.00003 0.00001 3.04011 D70 -0.04418 0.00000 -0.00000 0.00004 0.00004 -0.04414 D71 0.07175 0.00000 0.00011 -0.00001 0.00011 0.07186 D72 -3.13017 0.00000 0.00015 -0.00001 0.00015 -3.13002 D73 -3.07122 0.00000 0.00002 -0.00001 0.00001 -3.07121 D74 0.01004 0.00000 0.00006 -0.00001 0.00005 0.01010 D75 0.00769 -0.00000 -0.00002 -0.00005 -0.00007 0.00762 D76 3.13320 -0.00000 0.00010 -0.00003 0.00007 3.13327 D77 -3.11496 -0.00000 -0.00020 -0.00000 -0.00020 -3.11516 D78 0.01055 0.00000 -0.00008 0.00002 -0.00006 0.01048 D79 -2.97947 -0.00000 -0.00173 -0.00004 -0.00177 -2.98124 D80 0.15992 -0.00000 -0.00171 -0.00004 -0.00176 0.15816 D81 0.17900 -0.00000 -0.00185 -0.00006 -0.00191 0.17709 D82 -2.96479 -0.00000 -0.00184 -0.00006 -0.00190 -2.96669 D83 -3.13819 -0.00000 -0.00004 -0.00000 -0.00004 -3.13823 D84 0.01687 -0.00000 -0.00018 0.00000 -0.00018 0.01669 D85 0.00561 0.00000 -0.00006 0.00000 -0.00005 0.00556 D86 -3.12252 -0.00000 -0.00019 0.00000 -0.00019 -3.12271 D87 3.13848 0.00000 0.00005 -0.00000 0.00005 3.13853 D88 -0.00110 0.00000 0.00002 -0.00000 0.00002 -0.00107 D89 -0.00526 -0.00000 0.00006 -0.00000 0.00006 -0.00521 D90 3.13834 -0.00000 0.00004 -0.00000 0.00003 3.13838 D91 -0.00205 -0.00000 0.00001 0.00000 0.00001 -0.00204 D92 -3.13902 -0.00000 -0.00003 0.00000 -0.00003 -3.13905 D93 3.12634 0.00000 0.00014 -0.00000 0.00014 3.12648 D94 -0.01062 0.00000 0.00010 -0.00000 0.00010 -0.01053 D95 -0.00193 0.00000 0.00004 -0.00000 0.00003 -0.00189 D96 -3.14141 0.00000 0.00002 0.00000 0.00002 -3.14139 D97 3.13507 -0.00000 0.00008 -0.00000 0.00007 3.13514 D98 -0.00442 0.00000 0.00006 0.00000 0.00006 -0.00435 D99 0.00227 -0.00000 -0.00003 0.00000 -0.00003 0.00224 D100 -3.14105 0.00000 -0.00001 0.00000 -0.00000 -3.14105 D101 -3.14143 -0.00000 -0.00002 -0.00000 -0.00002 -3.14145 D102 -0.00156 0.00000 0.00001 -0.00000 0.00001 -0.00156 D103 0.00136 0.00000 -0.00002 0.00000 -0.00002 0.00134 D104 3.14091 0.00000 0.00000 0.00000 0.00001 3.14092 D105 -3.13850 -0.00000 -0.00004 0.00000 -0.00004 -3.13854 D106 0.00105 -0.00000 -0.00002 0.00000 -0.00002 0.00103 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.007313 0.000006 NO RMS Displacement 0.001193 0.000004 NO Predicted change in Energy=-6.671891D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183552 5.327190 7.763675 2 9 0 -0.091638 7.406660 1.287627 3 9 0 2.996854 10.136774 4.855016 4 8 0 2.694882 5.903204 5.077658 5 1 0 1.744358 5.734097 5.025847 6 7 0 4.826509 6.201466 1.541489 7 7 0 4.811174 8.211705 2.581410 8 7 0 4.681175 7.209393 3.478624 9 7 0 1.877560 7.709054 8.781252 10 7 0 -0.082035 9.166786 15.977608 11 6 0 4.898161 7.555242 1.439397 12 6 0 4.680706 6.022969 2.840821 13 6 0 4.409079 7.491033 4.862629 14 6 0 2.905136 7.295827 5.174789 15 6 0 2.056224 8.087109 4.125547 16 6 0 1.302629 7.385351 3.181115 17 6 0 0.628432 8.094244 2.195272 18 6 0 0.631604 9.493366 2.166023 19 6 0 1.414682 10.162576 3.083448 20 6 0 2.130685 9.476829 4.024544 21 6 0 2.548371 7.824752 6.504103 22 6 0 2.193819 7.100845 7.629150 23 6 0 1.758550 5.486604 9.392161 24 6 0 1.643006 6.831222 9.767198 25 6 0 1.278140 7.310359 11.107715 26 6 0 1.211345 6.440503 12.205168 27 6 0 0.860947 6.913912 13.460542 28 6 0 0.573549 8.275120 13.632984 29 6 0 0.641825 9.155061 12.543147 30 6 0 0.992668 8.671166 11.292749 31 6 0 0.212080 8.767240 14.925966 32 1 0 5.025559 8.072485 0.498358 33 1 0 4.572712 5.083491 3.361708 34 1 0 1.277955 6.302503 3.152144 35 1 0 -0.021681 10.002108 1.457390 36 1 0 2.559005 8.901903 6.630669 37 1 0 1.594704 4.609841 10.004836 38 1 0 1.444585 5.386834 12.091515 39 1 0 0.812230 6.239214 14.308788 40 1 0 0.418653 10.207642 12.683416 41 1 0 1.048422 9.341342 10.441703 42 1 0 4.707549 8.518976 5.056351 43 1 0 4.981280 6.812003 5.499446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172160 0.000000 3 F 5.679248 5.451474 0.000000 4 O 2.794269 4.938563 4.250162 0.000000 5 H 2.802529 4.488054 4.580556 0.966839 0.000000 6 N 6.816537 5.070021 5.460197 4.139720 4.675343 7 N 6.486963 5.134154 3.488113 4.004887 4.638876 8 N 5.304947 5.255390 3.647047 2.865030 3.632532 9 N 2.608135 7.753941 4.749944 4.200681 4.245147 10 N 9.345805 14.795055 11.581558 11.712009 11.621538 11 C 7.233934 4.994317 4.684627 4.562961 5.111326 12 C 5.563666 5.205985 4.880137 2.993540 3.671502 13 C 4.248677 5.748409 2.999064 2.346468 3.195967 14 C 3.331448 4.909477 2.860359 1.411751 1.951560 15 C 4.568297 3.623550 2.370240 2.466545 2.538595 16 C 5.100187 2.351538 3.639048 2.780648 2.514915 17 C 6.409532 1.347253 4.105556 4.168816 3.850681 18 C 7.148375 2.376763 3.638553 5.062015 4.852722 19 C 6.773230 3.617879 2.375371 4.874222 4.846960 20 C 5.586001 4.088402 1.369475 3.768046 3.893572 21 C 2.820892 5.861404 2.875077 2.397615 2.683751 22 C 1.778779 6.747721 4.190173 2.862782 2.974425 23 C 1.690563 8.531897 6.613861 4.434547 4.373346 24 C 2.562890 8.674286 6.073640 4.894839 4.867686 25 C 3.991909 9.915629 7.073814 6.352074 6.300087 26 C 4.680974 11.037387 8.418741 7.300067 7.233656 27 C 6.059807 12.220069 9.434194 8.640463 8.562504 28 C 6.762483 12.393729 9.294669 9.127959 9.050437 29 C 6.314496 11.414096 8.100449 8.397806 8.332369 30 C 5.005472 10.142838 6.899940 7.013310 6.961716 31 C 8.186516 13.709402 10.538246 10.552544 10.467101 32 H 8.270337 5.220342 5.230431 5.577439 6.060733 33 H 5.014458 5.608483 5.499907 2.672575 3.345479 34 H 4.799746 2.563468 4.533875 2.423784 2.012803 35 H 8.153965 2.601935 4.546818 6.106315 5.836840 36 H 3.768718 6.148963 2.206708 3.379719 3.643363 37 H 2.425724 9.308903 7.683337 5.211551 5.106534 38 H 4.390880 11.097913 8.794224 7.143114 7.080546 39 H 6.749134 13.104599 10.456450 9.427144 9.343287 40 H 7.151051 11.746059 8.242329 9.030890 8.967077 41 H 4.957193 9.425488 5.969939 6.580623 6.544314 42 H 4.887500 6.202639 2.363110 3.300537 4.066569 43 H 3.893416 6.620236 3.925218 2.496285 3.444393 6 7 8 9 10 6 N 0.000000 7 N 2.263345 0.000000 8 N 2.188500 1.351489 0.000000 9 N 7.961362 6.877266 6.018952 0.000000 10 N 15.533462 14.293837 13.518289 7.599509 0.000000 11 C 1.359510 1.320115 2.079698 7.940436 15.451828 12 C 1.319614 2.207913 1.346995 6.781536 14.322795 13 C 3.587088 2.425903 1.438341 4.670303 12.104586 14 C 4.253254 3.346256 2.457389 3.772698 11.363300 15 C 4.231724 3.160638 2.842404 4.674445 12.091699 16 C 4.062966 3.654093 3.396181 5.638870 12.993884 17 C 4.651225 4.202170 4.342198 6.714450 13.842251 18 C 5.368787 4.391355 4.830991 6.964010 13.833865 19 C 5.450558 3.948936 4.421247 6.220852 13.018876 20 C 4.915387 3.296695 3.456052 5.080883 12.160099 21 C 5.696710 4.545055 3.752471 2.376717 9.923074 22 C 6.693247 5.793464 4.839998 1.340626 8.896313 23 C 8.459104 7.945502 6.817598 2.307955 7.765282 24 C 8.842713 7.973617 6.994258 1.340781 6.855641 25 C 10.263199 9.273221 8.354273 2.435302 5.386302 26 C 11.262353 10.426536 9.422499 3.711639 4.830812 27 C 12.581617 11.646634 10.692059 4.854020 3.507175 28 C 12.984296 11.836333 11.005425 5.055707 2.592705 29 C 12.135559 10.840184 10.112742 4.215428 3.509933 30 C 10.764982 9.522580 8.763699 2.831310 4.832031 31 C 14.388203 13.185156 12.387144 6.453766 1.162795 32 H 2.151384 2.098678 3.121781 8.868389 16.336836 33 H 2.151157 3.232870 2.131876 6.597643 14.053502 34 H 3.898289 4.056406 3.537082 5.833075 13.211593 35 H 6.160917 5.274984 5.831081 7.905959 14.544351 36 H 6.191420 4.684564 4.159757 2.551914 9.716508 37 H 9.198156 8.855866 7.673032 3.343993 7.697480 38 H 11.108739 10.476445 9.379718 4.066695 5.632080 39 H 13.383564 12.546460 11.541335 5.817990 3.486452 40 H 12.634128 11.195023 10.577655 4.857802 3.490812 41 H 10.165951 8.787411 8.137970 2.471625 5.652844 42 H 4.211800 2.496095 2.050591 4.747599 11.942932 43 H 4.007759 3.240838 2.081274 4.605218 11.873249 11 12 13 14 15 11 C 0.000000 12 C 2.087854 0.000000 13 C 3.458589 2.513305 0.000000 14 C 4.241768 3.196908 1.548352 0.000000 15 C 3.946503 3.577584 2.536636 1.564509 0.000000 16 C 3.998787 3.658318 3.533934 2.559448 1.397255 17 C 4.369491 4.596504 4.666042 3.833846 2.400959 18 C 4.742131 5.375336 5.054734 4.364722 2.801220 19 C 4.651420 5.278458 4.389651 3.848819 2.409379 20 C 4.246693 4.453421 3.136376 2.584494 1.395373 21 C 5.589757 4.605748 2.503605 1.474489 2.443065 22 C 6.770005 5.502229 3.565566 2.562787 3.642373 23 C 8.796753 7.193521 5.617802 4.730134 5.881195 24 C 8.970647 7.606287 5.669330 4.785295 5.794499 25 C 10.326708 9.031964 6.988314 6.151987 7.068198 26 C 11.434032 9.995089 8.077252 7.281946 8.288872 27 C 12.697178 11.320902 9.319143 8.542732 9.484050 28 C 12.957779 11.764851 9.604437 8.828158 9.624189 29 C 11.998711 10.966207 8.715019 7.929189 8.602153 30 C 10.657707 9.594252 7.376383 6.555802 7.269186 31 C 14.328846 13.173852 10.977899 10.222674 10.977818 32 H 1.081353 3.131544 4.445784 5.193111 4.687608 33 H 3.148134 1.079632 2.841795 3.310967 3.992228 34 H 4.196278 3.428379 3.760625 2.779478 2.176703 35 H 5.494754 6.313468 6.126401 5.450622 3.886384 36 H 5.851021 5.210837 2.922207 2.195193 2.681848 37 H 9.641316 7.927387 6.531790 5.679887 6.846199 38 H 11.405998 9.821023 8.091519 7.322470 8.433400 39 H 13.566428 12.104798 10.185003 9.430091 10.424041 40 H 12.390689 11.513178 9.190657 8.428568 8.967465 41 H 9.952495 9.054198 6.770800 5.947428 6.517867 42 H 3.747996 3.337566 1.087786 2.181471 2.842961 43 H 4.128354 2.789481 1.092717 2.156354 3.474111 16 17 18 19 20 16 C 0.000000 17 C 1.388870 0.000000 18 C 2.434012 1.399431 0.000000 19 C 2.781199 2.384332 1.379391 0.000000 20 C 2.402359 2.741266 2.387805 1.366956 0.000000 21 C 3.575918 4.724914 5.027644 4.295526 3.008660 22 C 4.545346 5.741456 6.165260 5.535762 4.317693 23 C 6.510775 7.737711 8.339138 7.860205 6.698634 24 C 6.618111 7.743297 8.117130 7.471450 6.341541 25 C 7.926993 8.970410 9.226993 8.517198 7.455987 26 C 9.073841 10.162317 10.509068 9.853982 8.774228 27 C 10.299706 11.329324 11.587595 10.887816 9.859962 28 C 10.514980 11.439274 11.531638 10.750010 9.807696 29 C 9.550716 10.402117 10.382642 9.544544 8.653719 30 C 8.218759 9.123026 9.170797 8.354342 7.400743 31 C 11.876044 12.755268 12.787471 11.984926 11.091689 32 H 4.639994 4.713249 4.909872 4.908116 4.773517 33 H 4.003076 5.097308 6.033986 5.987293 5.069938 34 H 1.083517 2.132563 3.401736 3.863104 3.400673 35 H 3.401830 2.146407 1.089845 2.175536 3.390999 36 H 3.972131 4.904301 4.898751 3.934660 2.702940 37 H 7.372376 8.606048 9.285654 8.875297 7.729085 38 H 9.132877 10.292318 10.772183 10.195778 9.070547 39 H 11.197286 12.256108 12.572544 11.906468 10.862143 40 H 9.951907 10.701011 10.543771 9.651606 8.856705 41 H 7.523739 8.350765 8.287565 7.412995 6.509192 42 H 4.049086 5.000537 5.090851 4.175733 2.936382 43 H 4.385870 5.613288 6.100909 5.457472 4.171634 21 22 23 24 25 21 C 0.000000 22 C 1.384008 0.000000 23 C 3.798899 2.429700 0.000000 24 C 3.529105 2.224262 1.400714 0.000000 25 C 4.803263 3.603163 2.549511 1.469587 0.000000 26 C 6.017137 4.726653 3.020326 2.506530 1.401967 27 C 7.215891 5.984700 4.403933 3.776142 2.422192 28 C 7.411053 6.328524 5.211970 4.262966 2.793598 29 C 6.471066 5.547599 4.963201 3.756126 2.422454 30 C 5.105660 4.163008 3.786853 2.477023 1.402686 31 C 8.790581 7.742589 6.616430 5.692855 4.223508 32 H 6.501292 7.733759 9.821398 9.944536 11.277520 33 H 4.635420 5.285822 6.666961 7.257275 8.707111 34 H 3.894461 4.638937 6.311455 6.646182 8.019157 35 H 6.067566 7.170523 9.301591 9.048681 10.102665 36 H 1.084613 2.091443 4.464396 3.868409 4.921135 37 H 4.847708 3.493985 1.082096 2.234578 2.934170 38 H 6.195237 4.838583 2.719383 2.743734 2.166913 39 H 8.151149 6.875228 5.063118 4.654750 3.407534 40 H 6.956851 6.192658 5.908967 4.626401 3.408196 41 H 4.478235 3.773886 4.057687 2.666306 2.149706 42 H 2.690721 3.866423 6.057319 5.867880 7.059788 43 H 2.820292 3.519802 5.224548 5.418316 6.739013 26 27 28 29 30 26 C 0.000000 27 C 1.386671 0.000000 28 C 2.410655 1.401863 0.000000 29 C 2.794173 2.431538 1.402391 0.000000 30 C 2.419956 2.793675 2.410230 1.385907 0.000000 31 C 3.716850 2.450167 1.429911 2.452124 3.717366 32 H 12.420185 13.663986 13.870107 12.863361 11.538697 33 H 9.557566 10.913940 11.475143 10.785564 9.412202 34 H 9.054321 10.334930 10.688096 9.835277 8.483007 35 H 11.389474 12.425444 12.311859 11.137852 9.976704 36 H 6.240971 7.313185 7.305293 6.220697 4.923581 37 H 2.887863 4.217706 5.257422 5.292450 4.302968 38 H 1.085144 2.132330 3.387775 3.879165 3.410146 39 H 2.150587 1.084947 2.158377 3.413017 3.878587 40 H 3.879228 3.412947 2.158776 1.085085 2.150396 41 H 3.398708 3.878267 3.398030 2.148509 1.084677 42 H 8.224906 9.380991 9.524077 8.543233 7.260590 43 H 7.701762 8.964741 9.366069 8.598519 7.275156 31 32 33 34 35 31 C 0.000000 32 H 15.225247 0.000000 33 H 12.896402 4.163884 0.000000 34 H 12.076170 4.921377 3.519280 0.000000 35 H 13.527087 5.487971 6.994832 4.271806 0.000000 36 H 8.621957 6.661611 5.414923 4.527483 5.884999 37 H 6.588864 10.683342 7.295480 7.065750 10.234652 38 H 4.580428 12.427284 9.278294 8.987690 11.684833 39 H 2.670581 14.554759 11.632518 11.166539 13.416900 40 H 2.673286 13.200687 11.419605 10.336037 11.236539 41 H 4.597573 10.784143 8.981996 7.900942 9.071914 42 H 10.848049 4.590838 3.833087 4.505649 6.125180 43 H 10.743720 5.157679 2.779318 4.414072 7.179458 36 37 38 39 40 36 H 0.000000 37 H 5.544067 0.000000 38 H 6.589270 2.231700 0.000000 39 H 8.312319 4.668096 2.458195 0.000000 40 H 6.551474 6.316112 4.964178 4.306409 0.000000 41 H 4.122978 4.782926 4.303133 4.963197 2.484424 42 H 2.690976 7.032684 8.363658 10.294581 8.911697 43 H 3.393341 6.051196 7.615425 9.762867 9.162825 41 42 43 41 H 0.000000 42 H 6.562584 0.000000 43 H 6.803737 1.784661 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): 0.3397062 0.0578736 0.0550364 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 2815.7674996799 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7226665682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.001605 -0.000929 0.000521 Rot= 1.000000 0.000016 -0.000006 -0.000062 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1763 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3006 2896. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404146 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004018 -0.000009229 0.000004262 2 9 0.000001528 0.000001923 0.000003542 3 9 0.000003668 0.000002025 0.000006716 4 8 -0.000002563 -0.000012926 -0.000008360 5 1 0.000000352 0.000001172 0.000001930 6 7 0.000008645 -0.000001732 -0.000000292 7 7 0.000001058 0.000000970 0.000001059 8 7 -0.000006458 0.000000846 -0.000002035 9 7 0.000001170 -0.000002789 -0.000004780 10 7 -0.000000791 -0.000001023 0.000000897 11 6 -0.000006530 0.000001363 0.000001262 12 6 -0.000002180 0.000002693 -0.000004969 13 6 0.000001319 -0.000004576 0.000003445 14 6 0.000004204 0.000025232 -0.000007544 15 6 0.000006990 -0.000016576 0.000010186 16 6 -0.000000559 0.000006471 -0.000002755 17 6 -0.000002995 -0.000006047 -0.000005855 18 6 -0.000001130 0.000003589 0.000001471 19 6 0.000003020 -0.000004046 0.000004804 20 6 -0.000009222 0.000004423 -0.000012272 21 6 -0.000004835 -0.000000346 0.000000500 22 6 -0.000000234 0.000013082 0.000001352 23 6 -0.000001424 0.000002030 -0.000002834 24 6 0.000001246 -0.000002195 0.000006116 25 6 0.000000937 -0.000001535 0.000000273 26 6 0.000001116 -0.000000773 -0.000002173 27 6 0.000000356 0.000000643 0.000001941 28 6 -0.000000619 -0.000001706 0.000000983 29 6 -0.000000056 0.000000140 -0.000000368 30 6 0.000001462 -0.000001078 0.000000344 31 6 0.000003865 -0.000000917 -0.000000049 32 1 -0.000001018 0.000000691 -0.000000251 33 1 -0.000002031 0.000001933 0.000000310 34 1 -0.000000795 -0.000000321 0.000002955 35 1 -0.000002299 -0.000001307 0.000000638 36 1 -0.000002056 0.000000528 -0.000001351 37 1 0.000000860 -0.000000365 0.000000398 38 1 0.000000790 -0.000000154 0.000000369 39 1 0.000001294 -0.000000483 0.000000010 40 1 0.000000295 -0.000001028 0.000000552 41 1 0.000000116 -0.000000546 0.000000009 42 1 -0.000000292 0.000000479 -0.000001607 43 1 -0.000000222 0.000001466 0.000001170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025232 RMS 0.000004536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013283 RMS 0.000002196 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -8.46D-09 DEPred=-6.67D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.78D-03 DXMaxT set to 3.86D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00035 0.00547 0.00624 0.00973 0.01265 Eigenvalues --- 0.01307 0.01515 0.01596 0.01676 0.01793 Eigenvalues --- 0.01823 0.01833 0.02017 0.02057 0.02062 Eigenvalues --- 0.02101 0.02123 0.02128 0.02157 0.02166 Eigenvalues --- 0.02166 0.02179 0.02195 0.02200 0.02248 Eigenvalues --- 0.02262 0.02291 0.02383 0.02442 0.02501 Eigenvalues --- 0.02515 0.02573 0.02936 0.03868 0.05504 Eigenvalues --- 0.05532 0.06517 0.06851 0.06888 0.07913 Eigenvalues --- 0.08026 0.08336 0.09300 0.12735 0.13472 Eigenvalues --- 0.15749 0.15833 0.15960 0.15985 0.16001 Eigenvalues --- 0.16002 0.16005 0.16016 0.16044 0.16197 Eigenvalues --- 0.16510 0.17554 0.21150 0.22045 0.22714 Eigenvalues --- 0.22987 0.23316 0.23563 0.23777 0.23941 Eigenvalues --- 0.23994 0.24298 0.24846 0.24931 0.24985 Eigenvalues --- 0.25018 0.25475 0.25720 0.25896 0.26500 Eigenvalues --- 0.28058 0.28864 0.32724 0.33080 0.34348 Eigenvalues --- 0.34449 0.34897 0.35091 0.35261 0.35302 Eigenvalues --- 0.35313 0.35384 0.35445 0.35566 0.35736 Eigenvalues --- 0.35846 0.35958 0.36316 0.39359 0.39925 Eigenvalues --- 0.40500 0.41146 0.41566 0.42295 0.42934 Eigenvalues --- 0.43631 0.44176 0.44555 0.45384 0.45595 Eigenvalues --- 0.46429 0.46510 0.46743 0.47379 0.48310 Eigenvalues --- 0.49187 0.51243 0.51683 0.52271 0.52845 Eigenvalues --- 0.53998 0.54485 0.55365 0.56581 0.56820 Eigenvalues --- 0.60183 0.66339 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.49963444D-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: 1.79400 -0.79400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00090426 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36140 0.00001 -0.00000 0.00002 0.00002 3.36143 R2 3.19470 -0.00000 0.00000 -0.00000 0.00000 3.19470 R3 2.54594 -0.00000 -0.00000 -0.00001 -0.00001 2.54593 R4 2.58793 0.00001 0.00001 0.00001 0.00002 2.58795 R5 1.82706 -0.00000 -0.00001 0.00000 -0.00001 1.82705 R6 2.66782 0.00001 -0.00001 0.00002 0.00001 2.66783 R7 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 -0.00000 -0.00000 -0.00001 2.49370 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 -0.00000 -0.00000 -0.00000 2.49465 R11 2.54545 0.00000 0.00000 -0.00000 0.00000 2.54545 R12 2.71807 0.00000 -0.00000 -0.00000 -0.00000 2.71807 R13 2.53342 -0.00000 -0.00001 -0.00000 -0.00002 2.53340 R14 2.53371 0.00000 0.00001 0.00000 0.00001 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04346 -0.00000 -0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 -0.00001 -0.00002 -0.00003 2.92593 R19 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05561 R20 2.06494 0.00000 -0.00000 0.00000 -0.00000 2.06494 R21 2.95649 -0.00001 0.00004 -0.00003 0.00000 2.95650 R22 2.78638 0.00000 -0.00000 0.00001 0.00001 2.78639 R23 2.64043 -0.00000 0.00000 -0.00000 0.00000 2.64043 R24 2.63687 0.00000 -0.00001 0.00000 -0.00000 2.63687 R25 2.62458 -0.00000 -0.00000 0.00000 -0.00000 2.62458 R26 2.04755 0.00000 -0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 0.00000 0.00001 0.00000 0.00001 2.64456 R28 2.60667 0.00000 -0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 0.00000 -0.00000 2.05951 R30 2.58317 -0.00001 -0.00000 -0.00001 -0.00001 2.58316 R31 2.61540 0.00000 0.00001 0.00000 0.00001 2.61541 R32 2.04962 0.00000 -0.00000 0.00000 -0.00000 2.04962 R33 2.64697 -0.00000 -0.00000 -0.00000 -0.00001 2.64696 R34 2.04486 0.00000 -0.00001 0.00000 -0.00001 2.04486 R35 2.77712 -0.00000 0.00001 -0.00000 0.00001 2.77713 R36 2.64933 -0.00000 0.00001 -0.00000 0.00000 2.64934 R37 2.65069 -0.00000 0.00001 0.00000 0.00001 2.65070 R38 2.62043 0.00000 -0.00000 0.00000 -0.00000 2.62043 R39 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R40 2.64914 -0.00000 0.00000 -0.00000 0.00000 2.64914 R41 2.05025 -0.00000 -0.00000 -0.00000 -0.00000 2.05025 R42 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R43 2.70214 -0.00000 -0.00001 -0.00000 -0.00001 2.70213 R44 2.61898 0.00000 -0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 -0.00000 -0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 0.00000 -0.00000 0.00000 -0.00000 2.04974 A1 1.55107 0.00000 -0.00000 -0.00000 -0.00000 1.55107 A2 1.89932 -0.00000 0.00002 -0.00001 0.00001 1.89932 A3 1.78693 -0.00000 0.00000 -0.00000 0.00000 1.78693 A4 1.78426 -0.00000 0.00000 -0.00000 0.00000 1.78426 A5 1.91656 -0.00000 -0.00000 0.00000 -0.00000 1.91656 A6 2.10804 -0.00000 0.00000 -0.00001 -0.00000 2.10804 A7 2.24980 0.00000 0.00000 0.00001 0.00001 2.24981 A8 1.95647 0.00000 0.00002 0.00001 0.00002 1.95649 A9 2.01169 0.00000 -0.00000 0.00000 -0.00000 2.01168 A10 2.15061 -0.00000 0.00001 -0.00000 0.00000 2.15062 A11 2.12085 -0.00000 -0.00000 0.00000 -0.00000 2.12085 A12 1.92521 0.00000 0.00000 -0.00000 0.00000 1.92522 A13 2.21907 0.00000 0.00000 0.00000 0.00001 2.21907 A14 2.13890 -0.00000 -0.00000 -0.00000 -0.00001 2.13890 A15 1.93163 -0.00000 0.00001 -0.00002 -0.00001 1.93162 A16 1.88020 -0.00000 0.00000 -0.00001 -0.00001 1.88020 A17 1.91774 0.00000 0.00000 0.00002 0.00002 1.91776 A18 1.92810 0.00000 0.00001 -0.00000 0.00001 1.92811 A19 1.88893 -0.00000 -0.00002 0.00000 -0.00001 1.88892 A20 1.91746 -0.00000 -0.00000 0.00000 0.00000 1.91746 A21 1.82880 -0.00000 -0.00001 -0.00001 -0.00002 1.82878 A22 1.95192 -0.00000 0.00000 -0.00001 -0.00001 1.95192 A23 1.96043 0.00000 0.00002 0.00002 0.00004 1.96047 A24 1.90506 0.00000 0.00002 -0.00000 0.00002 1.90508 A25 1.95148 0.00000 0.00005 0.00001 0.00005 1.95153 A26 1.86701 -0.00000 -0.00008 -0.00000 -0.00009 1.86693 A27 2.08511 0.00000 -0.00001 0.00002 0.00001 2.08512 A28 2.12153 -0.00000 0.00001 -0.00001 -0.00000 2.12152 A29 2.07152 -0.00000 0.00001 -0.00001 -0.00000 2.07152 A30 2.07744 0.00000 0.00000 0.00000 0.00001 2.07744 A31 2.13209 -0.00000 -0.00000 -0.00001 -0.00001 2.13208 A32 2.07152 0.00000 -0.00000 0.00001 0.00000 2.07152 A33 2.06822 0.00000 0.00001 0.00000 0.00001 2.06822 A34 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A35 2.12237 -0.00000 -0.00001 -0.00000 -0.00001 2.12236 A36 2.06284 -0.00000 0.00000 -0.00000 0.00000 2.06284 A37 2.07023 -0.00000 -0.00001 -0.00000 -0.00001 2.07022 A38 2.14871 0.00000 0.00000 0.00000 0.00001 2.14872 A39 2.10815 0.00000 0.00000 -0.00000 0.00000 2.10816 A40 2.05986 -0.00000 0.00000 -0.00001 -0.00001 2.05985 A41 2.10254 0.00000 0.00000 0.00001 0.00001 2.10255 A42 2.11942 0.00000 -0.00001 0.00001 0.00000 2.11942 A43 2.22334 0.00001 -0.00000 0.00002 0.00002 2.22336 A44 2.04776 -0.00000 -0.00001 -0.00001 -0.00002 2.04774 A45 2.01209 -0.00000 0.00001 -0.00000 0.00000 2.01209 A46 1.96710 -0.00000 -0.00001 -0.00001 -0.00001 1.96709 A47 2.19506 0.00000 -0.00000 0.00000 -0.00000 2.19506 A48 2.11966 0.00000 0.00001 -0.00000 0.00001 2.11967 A49 1.94891 0.00000 0.00001 0.00000 0.00001 1.94893 A50 2.10257 -0.00000 -0.00004 0.00000 -0.00003 2.10254 A51 2.23155 -0.00000 0.00003 -0.00000 0.00003 2.23157 A52 2.00113 -0.00000 -0.00002 -0.00000 -0.00002 2.00111 A53 2.09525 0.00000 -0.00001 0.00000 -0.00001 2.09524 A54 2.18669 0.00000 0.00003 -0.00000 0.00003 2.18672 A55 2.12185 0.00000 0.00003 0.00000 0.00003 2.12188 A56 2.07963 -0.00000 -0.00001 -0.00000 -0.00001 2.07962 A57 2.08171 -0.00000 -0.00002 -0.00000 -0.00002 2.08169 A58 2.10469 0.00000 0.00001 -0.00000 0.00001 2.10470 A59 2.10625 0.00000 0.00003 0.00000 0.00003 2.10628 A60 2.07217 -0.00000 -0.00004 -0.00000 -0.00004 2.07213 A61 2.08824 0.00000 0.00001 0.00000 0.00001 2.08825 A62 2.10232 0.00000 -0.00000 -0.00000 -0.00000 2.10231 A63 2.09262 -0.00000 -0.00000 -0.00000 -0.00000 2.09261 A64 2.09866 -0.00000 -0.00001 -0.00000 -0.00001 2.09864 A65 2.09121 -0.00000 0.00000 -0.00000 0.00000 2.09121 A66 2.09332 0.00000 0.00001 0.00000 0.00001 2.09333 A67 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A68 2.09231 -0.00000 0.00000 -0.00000 0.00000 2.09231 A69 2.10295 0.00000 -0.00001 0.00000 -0.00000 2.10295 A70 2.10513 0.00000 0.00001 0.00000 0.00001 2.10514 A71 2.07767 -0.00000 -0.00001 -0.00000 -0.00001 2.07766 A72 2.10038 0.00000 -0.00000 0.00000 -0.00000 2.10038 A73 3.14103 -0.00000 0.00000 -0.00000 0.00000 3.14103 A74 3.14134 -0.00000 0.00001 -0.00002 -0.00001 3.14133 D1 -0.00681 0.00000 -0.00003 0.00012 0.00009 -0.00671 D2 3.07904 0.00000 0.00001 0.00005 0.00006 3.07910 D3 -0.00038 -0.00000 0.00004 -0.00012 -0.00008 -0.00046 D4 3.12398 -0.00000 0.00014 -0.00003 0.00010 3.12408 D5 -2.87914 -0.00000 0.00005 -0.00007 -0.00002 -2.87916 D6 -0.81761 -0.00000 0.00007 -0.00008 -0.00001 -0.81762 D7 1.28198 -0.00000 -0.00002 -0.00008 -0.00010 1.28188 D8 0.00384 0.00000 -0.00000 -0.00001 -0.00001 0.00383 D9 3.13679 0.00000 -0.00001 0.00004 0.00003 3.13682 D10 -0.01163 -0.00000 0.00003 -0.00007 -0.00004 -0.01167 D11 3.12942 -0.00000 0.00001 0.00000 0.00001 3.12942 D12 -0.01236 -0.00000 0.00004 -0.00012 -0.00008 -0.01244 D13 -3.02401 -0.00000 0.00000 -0.00013 -0.00013 -3.02413 D14 0.00526 -0.00000 -0.00002 0.00008 0.00006 0.00532 D15 -3.12785 0.00000 -0.00002 0.00003 0.00002 -3.12784 D16 0.01592 0.00000 -0.00005 0.00013 0.00008 0.01600 D17 -3.12516 0.00000 -0.00002 0.00006 0.00003 -3.12513 D18 3.01397 0.00000 -0.00000 0.00013 0.00013 3.01410 D19 -0.12711 0.00000 0.00002 0.00007 0.00009 -0.12703 D20 1.74598 0.00000 -0.00003 0.00000 -0.00003 1.74595 D21 -0.36359 0.00000 -0.00004 0.00001 -0.00003 -0.36362 D22 -2.45209 0.00000 -0.00004 0.00000 -0.00004 -2.45213 D23 -1.23831 -0.00000 -0.00007 -0.00001 -0.00008 -1.23839 D24 2.93530 -0.00000 -0.00009 0.00000 -0.00009 2.93522 D25 0.84681 -0.00000 -0.00009 -0.00001 -0.00010 0.84671 D26 0.01235 -0.00000 -0.00000 -0.00008 -0.00008 0.01227 D27 -3.07622 -0.00000 -0.00003 -0.00002 -0.00005 -3.07627 D28 -0.01292 -0.00000 0.00003 -0.00001 0.00002 -0.01290 D29 -3.13947 0.00000 -0.00007 0.00002 -0.00005 -3.13952 D30 1.20774 -0.00000 -0.00000 -0.00000 -0.00000 1.20774 D31 -0.88537 0.00000 -0.00001 0.00002 0.00001 -0.88536 D32 -2.94752 0.00000 0.00005 0.00002 0.00007 -2.94745 D33 -2.99455 -0.00000 0.00001 -0.00002 -0.00001 -2.99456 D34 1.19553 0.00000 0.00000 -0.00000 -0.00000 1.19553 D35 -0.86662 0.00000 0.00006 -0.00000 0.00006 -0.86656 D36 -0.89464 -0.00000 0.00001 -0.00001 -0.00001 -0.89465 D37 -2.98775 0.00000 -0.00000 0.00001 0.00000 -2.98775 D38 1.23328 0.00000 0.00005 0.00001 0.00006 1.23335 D39 -0.08491 0.00000 0.00007 0.00003 0.00010 -0.08482 D40 -3.11749 0.00000 0.00005 0.00004 0.00010 -3.11740 D41 1.93054 -0.00000 0.00007 0.00001 0.00008 1.93062 D42 -1.10204 -0.00000 0.00006 0.00002 0.00008 -1.10196 D43 -2.23825 -0.00000 0.00010 0.00001 0.00011 -2.23814 D44 1.01236 -0.00000 0.00008 0.00003 0.00011 1.01247 D45 0.12945 0.00000 -0.00021 0.00017 -0.00004 0.12942 D46 -3.01064 0.00000 -0.00013 0.00013 0.00000 -3.01064 D47 -1.92095 0.00000 -0.00024 0.00017 -0.00007 -1.92102 D48 1.22215 0.00000 -0.00017 0.00013 -0.00004 1.22211 D49 2.27752 0.00000 -0.00024 0.00017 -0.00008 2.27744 D50 -0.86257 0.00000 -0.00017 0.00013 -0.00004 -0.86261 D51 -3.06245 0.00000 0.00001 0.00001 0.00002 -3.06243 D52 0.00803 0.00000 -0.00001 0.00003 0.00002 0.00805 D53 -0.02674 0.00000 0.00003 -0.00001 0.00002 -0.02672 D54 3.04374 0.00000 0.00001 0.00001 0.00002 3.04376 D55 0.02533 -0.00000 0.00001 -0.00003 -0.00002 0.02531 D56 3.11093 0.00000 -0.00002 -0.00001 -0.00003 3.11090 D57 -3.00808 -0.00000 -0.00001 -0.00001 -0.00002 -3.00810 D58 0.07753 0.00000 -0.00003 0.00001 -0.00003 0.07750 D59 3.13807 0.00000 0.00001 0.00001 0.00001 3.13808 D60 -0.05679 -0.00000 -0.00001 0.00000 -0.00001 -0.05681 D61 0.06510 -0.00000 0.00002 -0.00001 0.00001 0.06511 D62 -3.12976 -0.00000 0.00000 -0.00002 -0.00001 -3.12978 D63 -3.10543 -0.00000 -0.00001 0.00001 -0.00000 -3.10544 D64 0.09122 -0.00000 0.00002 0.00000 0.00002 0.09124 D65 0.09012 0.00000 0.00001 0.00001 0.00002 0.09015 D66 -2.99641 0.00000 0.00004 0.00001 0.00004 -2.99637 D67 -0.03921 -0.00000 -0.00002 -0.00002 -0.00003 -0.03924 D68 3.04467 -0.00000 -0.00005 -0.00001 -0.00005 3.04462 D69 3.04011 0.00000 0.00000 0.00002 0.00003 3.04014 D70 -0.04414 -0.00000 0.00003 0.00001 0.00004 -0.04410 D71 0.07186 0.00000 0.00008 0.00004 0.00012 0.07198 D72 -3.13002 -0.00000 0.00012 -0.00003 0.00009 -3.12993 D73 -3.07121 0.00000 0.00001 0.00007 0.00008 -3.07113 D74 0.01010 0.00000 0.00004 0.00001 0.00005 0.01015 D75 0.00762 0.00000 -0.00005 0.00010 0.00005 0.00767 D76 3.13327 0.00000 0.00005 0.00007 0.00012 3.13339 D77 -3.11516 0.00000 -0.00016 0.00001 -0.00015 -3.11531 D78 0.01048 -0.00000 -0.00005 -0.00002 -0.00007 0.01041 D79 -2.98124 -0.00000 -0.00140 -0.00005 -0.00146 -2.98270 D80 0.15816 -0.00000 -0.00140 -0.00005 -0.00145 0.15671 D81 0.17709 -0.00000 -0.00152 -0.00002 -0.00154 0.17556 D82 -2.96669 -0.00000 -0.00151 -0.00002 -0.00153 -2.96822 D83 -3.13823 -0.00000 -0.00003 0.00000 -0.00003 -3.13826 D84 0.01669 -0.00000 -0.00014 -0.00000 -0.00014 0.01655 D85 0.00556 -0.00000 -0.00004 -0.00000 -0.00004 0.00552 D86 -3.12271 -0.00000 -0.00015 -0.00000 -0.00015 -3.12286 D87 3.13853 -0.00000 0.00004 -0.00000 0.00004 3.13856 D88 -0.00107 0.00000 0.00002 -0.00000 0.00002 -0.00106 D89 -0.00521 -0.00000 0.00005 -0.00000 0.00005 -0.00516 D90 3.13838 -0.00000 0.00003 -0.00000 0.00003 3.13840 D91 -0.00204 -0.00000 0.00001 0.00000 0.00001 -0.00203 D92 -3.13905 0.00000 -0.00003 -0.00000 -0.00003 -3.13908 D93 3.12648 0.00000 0.00011 0.00000 0.00011 3.12659 D94 -0.01053 0.00000 0.00008 0.00000 0.00008 -0.01045 D95 -0.00189 0.00000 0.00003 -0.00000 0.00003 -0.00187 D96 -3.14139 0.00000 0.00002 -0.00000 0.00002 -3.14137 D97 3.13514 0.00000 0.00006 0.00000 0.00006 3.13520 D98 -0.00435 0.00000 0.00005 -0.00000 0.00005 -0.00431 D99 0.00224 -0.00000 -0.00002 -0.00000 -0.00002 0.00222 D100 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D101 -3.14145 -0.00000 -0.00001 0.00000 -0.00001 -3.14146 D102 -0.00156 -0.00000 0.00001 0.00000 0.00001 -0.00155 D103 0.00134 0.00000 -0.00001 0.00000 -0.00001 0.00133 D104 3.14092 0.00000 0.00001 0.00000 0.00001 3.14092 D105 -3.13854 -0.00000 -0.00003 -0.00000 -0.00003 -3.13858 D106 0.00103 -0.00000 -0.00001 -0.00000 -0.00001 0.00102 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.005536 0.000006 NO RMS Displacement 0.000904 0.000004 NO Predicted change in Energy=-5.121025D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184231 5.327123 7.763821 2 9 0 -0.092000 7.406041 1.288037 3 9 0 2.996551 10.136756 4.854935 4 8 0 2.695379 5.903141 5.077652 5 1 0 1.744893 5.733818 5.025934 6 7 0 4.826790 6.201867 1.541347 7 7 0 4.810909 8.212102 2.581266 8 7 0 4.681221 7.209755 3.478484 9 7 0 1.877585 7.708967 8.781226 10 7 0 -0.082195 9.167036 15.977447 11 6 0 4.898095 7.555663 1.439255 12 6 0 4.681017 6.023333 2.840674 13 6 0 4.409197 7.491325 4.862515 14 6 0 2.905335 7.295814 5.174792 15 6 0 2.056149 8.086924 4.125638 16 6 0 1.302530 7.385018 3.181333 17 6 0 0.628098 8.093764 2.195546 18 6 0 0.631054 9.492892 2.166255 19 6 0 1.414165 10.162250 3.083543 20 6 0 2.130377 9.476651 4.024578 21 6 0 2.548476 7.824711 6.504097 22 6 0 2.194041 7.100783 7.629176 23 6 0 1.758983 5.486538 9.392244 24 6 0 1.643127 6.831145 9.767213 25 6 0 1.278137 7.310312 11.107693 26 6 0 1.209739 6.440241 12.204880 27 6 0 0.859291 6.913725 13.460211 28 6 0 0.573445 8.275230 13.632895 29 6 0 0.643292 9.155377 12.543325 30 6 0 0.994167 8.671404 11.292968 31 6 0 0.211950 8.767427 14.925837 32 1 0 5.025346 8.072943 0.498217 33 1 0 4.573264 5.083831 3.361565 34 1 0 1.278015 6.302166 3.152418 35 1 0 -0.022429 10.001504 1.457711 36 1 0 2.558898 8.901869 6.630609 37 1 0 1.595397 4.609753 10.004954 38 1 0 1.441656 5.386300 12.091068 39 1 0 0.809313 6.238845 14.308236 40 1 0 0.421319 10.208188 12.683768 41 1 0 1.051131 9.341744 10.442134 42 1 0 4.707487 8.519322 5.056217 43 1 0 4.981575 6.812401 5.499285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172092 0.000000 3 F 5.679265 5.451488 0.000000 4 O 2.794383 4.938560 4.250154 0.000000 5 H 2.802578 4.488027 4.580585 0.966834 0.000000 6 N 6.816706 5.070374 5.460128 4.139759 4.675415 7 N 6.487020 5.134267 3.487946 4.004837 4.638832 8 N 5.305033 5.255495 3.646926 2.864986 3.632494 9 N 2.608127 7.753639 4.749948 4.200745 4.245119 10 N 9.345869 14.794593 11.581421 11.712108 11.621569 11 C 7.234057 4.994627 4.684526 4.562973 5.111367 12 C 5.563814 5.206175 4.880054 2.993539 3.671513 13 C 4.248744 5.748473 2.998989 2.346442 3.195944 14 C 3.331487 4.909484 2.860346 1.411757 1.951568 15 C 4.568291 3.623552 2.370241 2.466548 2.538607 16 C 5.100150 2.351537 3.639054 2.780650 2.514896 17 C 6.409488 1.347248 4.105574 4.168814 3.850672 18 C 7.148338 2.376768 3.638563 5.062014 4.852736 19 C 6.773216 3.617881 2.375379 4.874217 4.846986 20 C 5.586002 4.088404 1.369485 3.768046 3.893599 21 C 2.820908 5.861287 2.875076 2.397657 2.683756 22 C 1.778790 6.747534 4.190175 2.862859 2.974424 23 C 1.690565 8.531636 6.613870 4.434648 4.373329 24 C 2.562899 8.673961 6.073656 4.894937 4.867669 25 C 3.991932 9.915245 7.073805 6.352173 6.300078 26 C 4.680990 11.036519 8.418943 7.300204 7.233442 27 C 6.059837 12.219212 9.434329 8.640590 8.562329 28 C 6.762543 12.393298 9.294584 9.128067 9.050461 29 C 6.314561 11.414129 8.100140 8.397879 8.332572 30 C 5.005532 10.142956 6.899643 7.013385 6.961948 31 C 8.186577 13.708951 10.538127 10.552644 10.467128 32 H 8.270458 5.220709 5.230328 5.577456 6.060784 33 H 5.014632 5.608642 5.499840 2.672578 3.345488 34 H 4.799685 2.563474 4.533874 2.423771 2.012724 35 H 8.153907 2.601934 4.546830 6.106311 5.836848 36 H 3.768733 6.148809 2.206695 3.379745 3.643369 37 H 2.425700 9.308662 7.683338 5.211633 5.106516 38 H 4.390898 11.096709 8.794666 7.143316 7.080172 39 H 6.749148 13.103446 10.456702 9.427281 9.342991 40 H 7.151121 11.746413 8.241817 9.030935 8.967400 41 H 4.957262 9.426091 5.969379 6.580669 6.544742 42 H 4.887543 6.202713 2.363030 3.300521 4.066560 43 H 3.893496 6.620286 3.925156 2.496242 3.444345 6 7 8 9 10 6 N 0.000000 7 N 2.263345 0.000000 8 N 2.188499 1.351488 0.000000 9 N 7.961470 6.877285 6.019025 0.000000 10 N 15.533556 14.293777 13.518327 7.599493 0.000000 11 C 1.359511 1.320114 2.079698 7.940499 15.451823 12 C 1.319612 2.207912 1.346996 6.781648 14.322914 13 C 3.587094 2.425900 1.438340 4.670410 12.104641 14 C 4.253308 3.346219 2.457364 3.772709 11.363282 15 C 4.231838 3.160611 2.842401 4.674317 12.091507 16 C 4.063226 3.654159 3.396258 5.638655 12.993598 17 C 4.651479 4.202225 4.342258 6.714199 13.841865 18 C 5.368943 4.391338 4.830995 6.963769 13.833436 19 C 5.450597 3.948827 4.421183 6.220687 13.018537 20 C 4.915413 3.296587 3.455986 5.080779 12.159869 21 C 5.696773 4.545028 3.752480 2.376723 9.923036 22 C 6.693361 5.793482 4.840060 1.340616 8.896307 23 C 8.459298 7.945589 6.817735 2.307943 7.765366 24 C 8.842882 7.973690 6.994388 1.340788 6.855665 25 C 10.263360 9.273277 8.354395 2.435305 5.386319 26 C 11.262806 10.426978 9.423021 3.711750 4.830814 27 C 12.582015 11.646996 10.692504 4.854094 3.507176 28 C 12.984426 11.836326 11.005504 5.055702 2.592703 29 C 12.135419 10.839808 10.112451 4.215325 3.509938 30 C 10.764838 9.522198 8.763387 2.831177 4.832034 31 C 14.388308 13.185115 12.387195 6.453752 1.162796 32 H 2.151388 2.098676 3.121780 8.868434 16.336787 33 H 2.151157 3.232867 2.131872 6.597784 14.053695 34 H 3.898642 4.056528 3.537209 5.832843 13.211322 35 H 6.161101 5.274988 5.831099 7.905672 14.543818 36 H 6.191440 4.684498 4.159735 2.551932 9.716433 37 H 9.198335 8.855935 7.673143 3.343990 7.697650 38 H 11.109496 10.477279 9.380639 4.066924 5.632053 39 H 13.384130 12.547046 11.542004 5.818101 3.486453 40 H 12.633777 11.194348 10.577080 4.857638 3.490823 41 H 10.165551 8.786653 8.137281 2.471356 5.652844 42 H 4.211786 2.496090 2.050584 4.747706 11.942942 43 H 4.007741 3.240853 2.081283 4.605402 11.873414 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.458594 2.513310 0.000000 14 C 4.241798 3.196930 1.548336 0.000000 15 C 3.946587 3.577635 2.536644 1.564511 0.000000 16 C 3.999005 3.658471 3.533986 2.559456 1.397256 17 C 4.369714 4.596632 4.666087 3.833854 2.400965 18 C 4.742259 5.375396 5.054746 4.364722 2.801218 19 C 4.651424 5.278441 4.389624 3.848813 2.409374 20 C 4.246687 4.453403 3.136348 2.584492 1.395372 21 C 5.589787 4.605796 2.503641 1.474494 2.442992 22 C 6.770077 5.502336 3.565649 2.562807 3.642288 23 C 8.796894 7.193713 5.617940 4.730170 5.881110 24 C 8.970765 7.606463 5.669484 4.785333 5.794388 25 C 10.326809 9.032138 6.988458 6.152016 7.068063 26 C 11.434457 9.995596 8.077848 7.282114 8.288674 27 C 12.697535 11.321349 9.319647 8.542860 9.483834 28 C 12.957825 11.765000 9.604534 8.828164 9.624022 29 C 11.998450 10.966055 8.714697 7.929066 8.602046 30 C 10.657448 9.594083 7.376025 6.555677 7.269116 31 C 14.328859 13.173981 10.977967 10.222663 10.977634 32 H 1.081353 3.131544 4.445787 5.193143 4.687698 33 H 3.148134 1.079631 2.841795 3.310989 3.992274 34 H 4.196566 3.428609 3.760696 2.779479 2.176698 35 H 5.494910 6.313544 6.126418 5.450619 3.886378 36 H 5.851006 5.210851 2.922225 2.195184 2.681748 37 H 9.641442 7.927558 6.531892 5.679905 6.846120 38 H 11.406763 9.821867 8.092553 7.322805 8.433211 39 H 13.566975 12.105433 10.185751 9.430286 10.423785 40 H 12.390177 11.512799 9.190023 8.428344 8.967386 41 H 9.951936 9.053735 6.769993 5.947166 6.517879 42 H 3.747984 3.337557 1.087784 2.181463 2.842980 43 H 4.128348 2.789476 1.092717 2.156330 3.474110 16 17 18 19 20 16 C 0.000000 17 C 1.388868 0.000000 18 C 2.434008 1.399438 0.000000 19 C 2.781194 2.384339 1.379391 0.000000 20 C 2.402357 2.741273 2.387802 1.366950 0.000000 21 C 3.575818 4.724813 5.027545 4.295456 3.008609 22 C 4.545205 5.741300 6.165113 5.535663 4.317630 23 C 6.510606 7.737506 8.338946 7.860082 6.698565 24 C 6.617899 7.743037 8.116881 7.471286 6.341449 25 C 7.926749 8.970101 9.226683 8.516985 7.455860 26 C 9.073346 10.161653 10.508451 9.853624 8.774092 27 C 10.299218 11.328663 11.586960 10.887425 9.859788 28 C 10.514713 11.438919 11.531256 10.749720 9.807508 29 C 9.550689 10.402105 10.382565 9.544396 8.653536 30 C 8.218790 9.123090 9.170801 8.354261 7.400601 31 C 11.875765 12.754893 12.787059 11.984605 11.091474 32 H 4.640228 4.713507 4.910031 4.908131 4.773517 33 H 4.003205 5.097414 6.034038 5.987282 5.069926 34 H 1.083516 2.132562 3.401737 3.863098 3.400668 35 H 3.401821 2.146406 1.089844 2.175539 3.390995 36 H 3.972003 4.904163 4.898607 3.934546 2.702851 37 H 7.372223 8.605861 9.285484 8.875190 7.729023 38 H 9.132229 10.291433 10.771402 10.195389 9.070478 39 H 11.196649 12.255236 12.571727 11.905993 10.861962 40 H 9.952040 10.701231 10.543895 9.651537 8.856501 41 H 7.524042 8.351205 8.287912 7.413088 6.509070 42 H 4.049143 5.000595 5.090876 4.175718 2.936367 43 H 4.385905 5.613319 6.100914 5.457446 4.171609 21 22 23 24 25 21 C 0.000000 22 C 1.384015 0.000000 23 C 3.798914 2.429706 0.000000 24 C 3.529130 2.224278 1.400712 0.000000 25 C 4.803276 3.603174 2.549535 1.469594 0.000000 26 C 6.017300 4.726757 3.020288 2.506562 1.401970 27 C 7.216007 5.984773 4.403937 3.776169 2.422200 28 C 7.411038 6.328531 5.212047 4.262992 2.793619 29 C 6.470910 5.547525 4.963312 3.756132 2.422465 30 C 5.105493 4.162922 3.786961 2.477021 1.402690 31 C 8.790550 7.742586 6.616509 5.692878 4.223525 32 H 6.501315 7.733819 9.821524 9.944634 11.277596 33 H 4.635482 5.285953 6.667191 7.257488 8.707329 34 H 3.894351 4.638777 6.311260 6.645949 8.018900 35 H 6.067454 7.170348 9.301353 9.048374 10.102283 36 H 1.084612 2.091451 4.464412 3.868439 4.921146 37 H 4.847712 3.493984 1.082093 2.234587 2.934230 38 H 6.195575 4.838804 2.719264 2.743806 2.166930 39 H 8.151334 6.875336 5.063084 4.654778 3.407538 40 H 6.956587 6.192529 5.909100 4.626395 3.408202 41 H 4.477897 3.773709 4.057824 2.666287 2.149702 42 H 2.690756 3.866494 6.057440 5.868026 7.059922 43 H 2.820352 3.519936 5.224762 5.418560 6.739259 26 27 28 29 30 26 C 0.000000 27 C 1.386671 0.000000 28 C 2.410660 1.401864 0.000000 29 C 2.794167 2.431530 1.402391 0.000000 30 C 2.419946 2.793665 2.410232 1.385905 0.000000 31 C 3.716851 2.450167 1.429907 2.452127 3.717367 32 H 12.420569 13.664300 13.870116 12.863075 11.538424 33 H 9.558104 10.914428 11.475356 10.785494 9.412108 34 H 9.053772 10.334405 10.687834 9.835284 8.483067 35 H 11.388699 12.424645 12.311384 11.137771 9.976719 36 H 6.241180 7.313333 7.305252 6.220452 4.923321 37 H 2.887749 4.217694 5.257572 5.292687 4.303193 38 H 1.085141 2.132305 3.387762 3.879158 3.410149 39 H 2.150583 1.084946 2.158375 3.413010 3.878576 40 H 3.879222 3.412941 2.158776 1.085084 2.150391 41 H 3.398698 3.878256 3.398028 2.148504 1.084675 42 H 8.225582 9.381560 9.524142 8.542776 7.260093 43 H 7.702613 8.965480 9.366274 8.598182 7.274757 31 32 33 34 35 31 C 0.000000 32 H 15.225219 0.000000 33 H 12.896601 4.163885 0.000000 34 H 12.075901 4.921679 3.519482 0.000000 35 H 13.526577 5.488170 6.994896 4.271802 0.000000 36 H 8.621893 6.661586 5.414955 4.527354 5.884838 37 H 6.589026 10.683458 7.295687 7.065567 10.234437 38 H 4.580404 12.427996 9.279153 8.986938 11.683832 39 H 2.670580 14.555256 11.633185 11.165839 13.415863 40 H 2.673294 13.200152 11.419333 10.336226 11.236725 41 H 4.597571 10.783586 8.981631 7.901295 9.072357 42 H 10.848078 4.590823 3.833074 4.505719 6.125211 43 H 10.743897 5.157671 2.779302 4.414124 7.179468 36 37 38 39 40 36 H 0.000000 37 H 5.544077 0.000000 38 H 6.589694 2.231263 0.000000 39 H 8.312563 4.667987 2.458154 0.000000 40 H 6.551065 6.316406 4.964170 4.306405 0.000000 41 H 4.122447 4.783209 4.303142 4.963185 2.484414 42 H 2.691001 7.032768 8.364844 10.295445 8.910838 43 H 3.393396 6.051356 7.616850 9.763931 9.162101 41 42 43 41 H 0.000000 42 H 6.561510 0.000000 43 H 6.802772 1.784660 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): 0.3396868 0.0578739 0.0550378 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 2815.7654816755 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7206492123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.001376 -0.000769 0.000428 Rot= 1.000000 0.000013 -0.000005 -0.000051 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2288 2108. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3239 1782. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404147 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004226 -0.000003621 -0.000000025 2 9 0.000000527 0.000000748 0.000001767 3 9 -0.000000247 0.000000381 0.000001441 4 8 0.000001134 -0.000009804 -0.000002958 5 1 -0.000003253 0.000000284 0.000002904 6 7 0.000005801 -0.000000531 -0.000003499 7 7 0.000013294 0.000000683 0.000002243 8 7 -0.000011690 -0.000000512 -0.000004621 9 7 -0.000000554 -0.000002077 -0.000002781 10 7 0.000000171 -0.000001638 -0.000000846 11 6 -0.000013263 0.000001057 0.000001376 12 6 0.000006001 0.000002889 -0.000000228 13 6 -0.000000486 -0.000002100 0.000003965 14 6 -0.000004647 0.000022476 -0.000007572 15 6 0.000006233 -0.000017748 0.000008064 16 6 0.000000254 0.000004737 -0.000001723 17 6 -0.000001091 0.000000347 -0.000002413 18 6 -0.000000361 -0.000001001 0.000001321 19 6 -0.000000555 -0.000001537 0.000002623 20 6 -0.000003416 0.000006652 -0.000006610 21 6 -0.000001884 -0.000004847 0.000003061 22 6 0.000006218 0.000007653 0.000001803 23 6 0.000005520 0.000000531 -0.000004249 24 6 -0.000002328 -0.000000381 0.000004928 25 6 0.000000769 -0.000000000 -0.000000727 26 6 0.000001334 -0.000000545 -0.000001666 27 6 0.000000311 0.000001772 0.000000987 28 6 0.000000571 -0.000002837 -0.000001870 29 6 0.000000120 -0.000000285 0.000001024 30 6 0.000001019 -0.000001870 -0.000000212 31 6 0.000002064 0.000000485 0.000003274 32 1 -0.000001095 0.000000457 -0.000000792 33 1 -0.000001542 0.000001225 0.000000106 34 1 -0.000001194 -0.000000780 0.000001660 35 1 -0.000002318 -0.000000204 0.000000416 36 1 -0.000002550 0.000000569 -0.000000626 37 1 0.000001238 -0.000000692 0.000000804 38 1 0.000001168 -0.000000910 0.000000007 39 1 0.000001311 -0.000001009 0.000000370 40 1 0.000000105 -0.000000593 0.000000535 41 1 0.000000034 -0.000000141 0.000000096 42 1 0.000000175 0.000001458 -0.000000792 43 1 0.000001324 0.000001257 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022476 RMS 0.000004179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010451 RMS 0.000001706 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.73D-09 DEPred=-5.12D-09 R= 9.23D-01 Trust test= 9.23D-01 RLast= 3.05D-03 DXMaxT set to 3.86D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00029 0.00538 0.00553 0.00963 0.01197 Eigenvalues --- 0.01310 0.01522 0.01580 0.01659 0.01793 Eigenvalues --- 0.01823 0.01835 0.02018 0.02057 0.02062 Eigenvalues --- 0.02117 0.02124 0.02128 0.02161 0.02166 Eigenvalues --- 0.02167 0.02182 0.02195 0.02200 0.02255 Eigenvalues --- 0.02291 0.02305 0.02380 0.02435 0.02500 Eigenvalues --- 0.02564 0.02584 0.03736 0.04223 0.05477 Eigenvalues --- 0.05531 0.06510 0.06865 0.07125 0.07813 Eigenvalues --- 0.08073 0.08335 0.09410 0.12771 0.13415 Eigenvalues --- 0.15768 0.15825 0.15920 0.15965 0.16000 Eigenvalues --- 0.16001 0.16005 0.16017 0.16048 0.16194 Eigenvalues --- 0.16440 0.17712 0.20789 0.22045 0.22847 Eigenvalues --- 0.22981 0.23121 0.23525 0.23798 0.23944 Eigenvalues --- 0.23999 0.24274 0.24808 0.24921 0.24986 Eigenvalues --- 0.25023 0.25516 0.25799 0.25932 0.26090 Eigenvalues --- 0.27667 0.29106 0.32854 0.33095 0.34358 Eigenvalues --- 0.34475 0.34898 0.35073 0.35259 0.35298 Eigenvalues --- 0.35313 0.35386 0.35441 0.35576 0.35742 Eigenvalues --- 0.35874 0.35946 0.36395 0.39214 0.39600 Eigenvalues --- 0.40449 0.41132 0.41482 0.42077 0.42392 Eigenvalues --- 0.43717 0.44063 0.44585 0.45379 0.45699 Eigenvalues --- 0.46428 0.46514 0.46761 0.47902 0.48410 Eigenvalues --- 0.49144 0.51387 0.51690 0.52243 0.52898 Eigenvalues --- 0.54018 0.54624 0.54937 0.56479 0.57279 Eigenvalues --- 0.60222 0.66614 1.26384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.97730152D-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: 1.20522 -0.20522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014939 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 3.36143 0.00000 0.00000 0.00002 0.00002 3.36145 R2 3.19470 -0.00000 0.00000 -0.00000 -0.00000 3.19470 R3 2.54593 -0.00000 -0.00000 -0.00000 -0.00001 2.54592 R4 2.58795 0.00000 0.00000 0.00001 0.00002 2.58797 R5 1.82705 0.00000 -0.00000 0.00000 -0.00000 1.82705 R6 2.66783 0.00001 0.00000 0.00002 0.00002 2.66786 R7 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49370 0.00000 -0.00000 -0.00000 -0.00000 2.49370 R9 2.55394 -0.00000 -0.00000 -0.00000 -0.00000 2.55394 R10 2.49465 0.00000 -0.00000 0.00000 0.00000 2.49465 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 -0.00000 0.00000 0.00000 2.71807 R13 2.53340 -0.00000 -0.00000 -0.00000 -0.00001 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53373 R15 2.19737 -0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04346 0.00000 -0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 -0.00000 -0.00000 -0.00000 2.04021 R18 2.92593 0.00000 -0.00001 -0.00000 -0.00001 2.92592 R19 2.05561 0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06494 0.00000 -0.00000 -0.00000 -0.00000 2.06494 R21 2.95650 -0.00001 0.00000 -0.00003 -0.00003 2.95647 R22 2.78639 0.00000 0.00000 0.00001 0.00001 2.78640 R23 2.64043 -0.00000 0.00000 -0.00000 -0.00000 2.64043 R24 2.63687 0.00001 -0.00000 0.00001 0.00001 2.63688 R25 2.62458 0.00000 -0.00000 0.00000 -0.00000 2.62458 R26 2.04755 0.00000 -0.00000 0.00000 -0.00000 2.04755 R27 2.64456 -0.00000 0.00000 0.00000 0.00000 2.64456 R28 2.60667 -0.00000 -0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 -0.00000 0.00000 -0.00000 2.05951 R30 2.58316 -0.00000 -0.00000 -0.00001 -0.00001 2.58315 R31 2.61541 -0.00000 0.00000 -0.00000 -0.00000 2.61541 R32 2.04962 0.00000 -0.00000 -0.00000 -0.00000 2.04962 R33 2.64696 0.00000 -0.00000 0.00000 -0.00000 2.64696 R34 2.04486 0.00000 -0.00000 0.00000 -0.00000 2.04486 R35 2.77713 -0.00000 0.00000 -0.00000 0.00000 2.77713 R36 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 -0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 0.00000 -0.00000 0.00000 0.00000 2.62043 R39 2.05062 0.00000 -0.00000 -0.00000 -0.00000 2.05062 R40 2.64914 -0.00000 0.00000 -0.00000 -0.00000 2.64914 R41 2.05025 0.00000 -0.00000 -0.00000 -0.00000 2.05025 R42 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R43 2.70213 0.00000 -0.00000 -0.00000 -0.00000 2.70213 R44 2.61898 0.00000 -0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 0.00000 -0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 0.00000 -0.00000 0.00000 -0.00000 2.04974 A1 1.55107 -0.00000 -0.00000 -0.00001 -0.00001 1.55106 A2 1.89932 -0.00000 0.00000 -0.00001 -0.00001 1.89932 A3 1.78693 -0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 -0.00000 -0.00000 0.00000 0.00000 1.91656 A6 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A7 2.24981 0.00000 0.00000 0.00001 0.00002 2.24982 A8 1.95649 0.00000 0.00001 -0.00000 0.00000 1.95650 A9 2.01168 0.00000 -0.00000 0.00000 0.00000 2.01169 A10 2.15062 -0.00000 0.00000 -0.00000 -0.00000 2.15062 A11 2.12085 -0.00000 -0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21907 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13890 -0.00000 -0.00000 -0.00001 -0.00001 2.13889 A15 1.93162 0.00000 -0.00000 0.00001 0.00000 1.93162 A16 1.88020 -0.00000 -0.00000 -0.00001 -0.00001 1.88019 A17 1.91776 -0.00000 0.00000 0.00000 0.00001 1.91776 A18 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A19 1.88892 0.00000 -0.00000 -0.00000 -0.00000 1.88891 A20 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82878 0.00000 -0.00000 -0.00001 -0.00002 1.82877 A22 1.95192 -0.00000 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2.05984 A41 2.10255 0.00000 0.00000 -0.00000 0.00000 2.10255 A42 2.11942 0.00000 0.00000 0.00001 0.00001 2.11943 A43 2.22336 -0.00000 0.00000 -0.00002 -0.00001 2.22334 A44 2.04774 0.00000 -0.00000 0.00001 0.00000 2.04774 A45 2.01209 0.00000 0.00000 0.00001 0.00001 2.01210 A46 1.96709 -0.00000 -0.00000 0.00000 -0.00000 1.96709 A47 2.19506 -0.00000 -0.00000 -0.00001 -0.00001 2.19505 A48 2.11967 0.00000 0.00000 0.00002 0.00002 2.11969 A49 1.94893 0.00000 0.00000 0.00001 0.00001 1.94894 A50 2.10254 -0.00000 -0.00001 -0.00000 -0.00001 2.10253 A51 2.23157 -0.00000 0.00001 -0.00001 -0.00000 2.23157 A52 2.00111 -0.00000 -0.00000 -0.00000 -0.00001 2.00111 A53 2.09524 0.00000 -0.00000 0.00000 0.00000 2.09524 A54 2.18672 0.00000 0.00001 -0.00000 0.00001 2.18673 A55 2.12188 -0.00000 0.00001 -0.00000 0.00001 2.12189 A56 2.07962 0.00000 -0.00000 -0.00000 -0.00000 2.07961 A57 2.08169 0.00000 -0.00000 0.00000 -0.00000 2.08168 A58 2.10470 -0.00000 0.00000 -0.00000 0.00000 2.10470 A59 2.10628 0.00000 0.00001 0.00000 0.00001 2.10628 A60 2.07213 0.00000 -0.00001 0.00000 -0.00001 2.07212 A61 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A62 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A63 2.09261 -0.00000 -0.00000 -0.00000 -0.00000 2.09261 A64 2.09864 0.00000 -0.00000 0.00000 -0.00000 2.09864 A65 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A67 2.08793 -0.00000 0.00000 -0.00000 0.00000 2.08793 A68 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 0.00000 -0.00000 0.00000 0.00000 2.10295 A70 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A71 2.07766 0.00000 -0.00000 -0.00000 -0.00000 2.07766 A72 2.10038 -0.00000 -0.00000 0.00000 -0.00000 2.10038 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14133 -0.00000 -0.00000 -0.00001 -0.00001 3.14132 D1 -0.00671 -0.00000 0.00002 -0.00009 -0.00008 -0.00679 D2 3.07910 -0.00000 0.00001 -0.00006 -0.00005 3.07905 D3 -0.00046 0.00000 -0.00002 0.00009 0.00007 -0.00039 D4 3.12408 0.00000 0.00002 0.00003 0.00005 3.12413 D5 -2.87916 -0.00000 -0.00000 -0.00018 -0.00019 -2.87935 D6 -0.81762 -0.00000 -0.00000 -0.00017 -0.00017 -0.81779 D7 1.28188 -0.00000 -0.00002 -0.00017 -0.00019 1.28169 D8 0.00383 0.00000 -0.00000 0.00006 0.00006 0.00388 D9 3.13682 -0.00000 0.00001 -0.00001 -0.00001 3.13681 D10 -0.01167 -0.00000 -0.00001 0.00001 -0.00000 -0.01167 D11 3.12942 -0.00000 0.00000 -0.00004 -0.00004 3.12938 D12 -0.01244 0.00001 -0.00002 0.00009 0.00008 -0.01236 D13 -3.02413 0.00000 -0.00003 -0.00001 -0.00003 -3.02417 D14 0.00532 -0.00001 0.00001 -0.00010 -0.00008 0.00523 D15 -3.12784 -0.00000 0.00000 -0.00003 -0.00002 -3.12786 D16 0.01600 -0.00000 0.00002 -0.00007 -0.00005 0.01595 D17 -3.12513 -0.00000 0.00001 -0.00002 -0.00001 -3.12514 D18 3.01410 -0.00000 0.00003 0.00004 0.00007 3.01417 D19 -0.12703 0.00000 0.00002 0.00009 0.00011 -0.12692 D20 1.74595 0.00000 -0.00001 0.00007 0.00007 1.74602 D21 -0.36362 0.00000 -0.00001 0.00007 0.00006 -0.36356 D22 -2.45213 0.00000 -0.00001 0.00008 0.00007 -2.45206 D23 -1.23839 -0.00000 -0.00002 -0.00005 -0.00007 -1.23846 D24 2.93522 -0.00000 -0.00002 -0.00005 -0.00007 2.93515 D25 0.84671 -0.00000 -0.00002 -0.00005 -0.00007 0.84665 D26 0.01227 0.00000 -0.00002 0.00007 0.00006 0.01233 D27 -3.07627 0.00000 -0.00001 0.00004 0.00003 -3.07624 D28 -0.01290 -0.00000 0.00000 -0.00000 0.00000 -0.01290 D29 -3.13952 -0.00000 -0.00001 -0.00002 -0.00003 -3.13956 D30 1.20774 0.00000 -0.00000 0.00001 0.00001 1.20774 D31 -0.88536 0.00000 0.00000 0.00001 0.00001 -0.88536 D32 -2.94745 -0.00000 0.00001 -0.00002 -0.00001 -2.94746 D33 -2.99456 0.00000 -0.00000 0.00000 -0.00000 -2.99456 D34 1.19553 0.00000 -0.00000 0.00000 0.00000 1.19553 D35 -0.86656 -0.00000 0.00001 -0.00002 -0.00001 -0.86658 D36 -0.89465 0.00000 -0.00000 0.00000 -0.00000 -0.89465 D37 -2.98775 0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.23335 -0.00000 0.00001 -0.00003 -0.00001 1.23333 D39 -0.08482 -0.00000 0.00002 -0.00000 0.00002 -0.08480 D40 -3.11740 -0.00000 0.00002 0.00000 0.00002 -3.11738 D41 1.93062 0.00000 0.00002 -0.00001 0.00001 1.93063 D42 -1.10196 0.00000 0.00002 -0.00001 0.00001 -1.10195 D43 -2.23814 0.00000 0.00002 0.00002 0.00004 -2.23810 D44 1.01247 0.00000 0.00002 0.00002 0.00004 1.01251 D45 0.12942 0.00000 -0.00001 0.00010 0.00009 0.12951 D46 -3.01064 0.00000 0.00000 0.00008 0.00008 -3.01055 D47 -1.92102 0.00000 -0.00002 0.00013 0.00011 -1.92091 D48 1.22211 0.00000 -0.00001 0.00011 0.00010 1.22221 D49 2.27744 0.00000 -0.00002 0.00009 0.00008 2.27752 D50 -0.86261 -0.00000 -0.00001 0.00008 0.00007 -0.86255 D51 -3.06243 -0.00000 0.00000 0.00000 0.00000 -3.06243 D52 0.00805 0.00000 0.00000 0.00003 0.00003 0.00808 D53 -0.02672 -0.00000 0.00000 0.00000 0.00000 -0.02672 D54 3.04376 0.00000 0.00000 0.00003 0.00003 3.04379 D55 0.02531 -0.00000 -0.00000 -0.00002 -0.00003 0.02528 D56 3.11090 0.00000 -0.00001 0.00000 -0.00000 3.11090 D57 -3.00810 -0.00000 -0.00000 -0.00003 -0.00003 -3.00813 D58 0.07750 0.00000 -0.00001 0.00000 -0.00000 0.07750 D59 3.13808 0.00000 0.00000 0.00001 0.00002 3.13810 D60 -0.05681 -0.00000 -0.00000 -0.00001 -0.00001 -0.05682 D61 0.06511 -0.00000 0.00000 -0.00001 -0.00001 0.06510 D62 -3.12978 -0.00000 -0.00000 -0.00004 -0.00004 -3.12982 D63 -3.10544 -0.00000 -0.00000 -0.00001 -0.00001 -3.10545 D64 0.09124 0.00000 0.00000 -0.00001 -0.00000 0.09123 D65 0.09015 0.00000 0.00000 0.00001 0.00002 0.09016 D66 -2.99637 0.00000 0.00001 0.00002 0.00002 -2.99634 D67 -0.03924 0.00000 -0.00001 -0.00001 -0.00002 -0.03926 D68 3.04462 -0.00000 -0.00001 -0.00001 -0.00002 3.04460 D69 3.04014 0.00000 0.00001 0.00003 0.00004 3.04017 D70 -0.04410 -0.00000 0.00001 0.00000 0.00001 -0.04409 D71 0.07198 -0.00000 0.00002 -0.00006 -0.00003 0.07194 D72 -3.12993 -0.00000 0.00002 -0.00003 -0.00001 -3.12994 D73 -3.07113 -0.00000 0.00002 -0.00004 -0.00002 -3.07115 D74 0.01015 -0.00000 0.00001 -0.00001 0.00000 0.01015 D75 0.00767 -0.00000 0.00001 -0.00007 -0.00006 0.00761 D76 3.13339 -0.00000 0.00003 -0.00005 -0.00002 3.13337 D77 -3.11531 -0.00000 -0.00003 -0.00000 -0.00003 -3.11534 D78 0.01041 0.00000 -0.00001 0.00002 0.00000 0.01042 D79 -2.98270 -0.00000 -0.00030 0.00000 -0.00029 -2.98299 D80 0.15671 -0.00000 -0.00030 0.00000 -0.00029 0.15642 D81 0.17556 -0.00000 -0.00032 -0.00002 -0.00033 0.17522 D82 -2.96822 -0.00000 -0.00031 -0.00002 -0.00033 -2.96855 D83 -3.13826 -0.00000 -0.00001 0.00000 -0.00001 -3.13827 D84 0.01655 -0.00000 -0.00003 0.00000 -0.00003 0.01652 D85 0.00552 -0.00000 -0.00001 0.00000 -0.00001 0.00551 D86 -3.12286 -0.00000 -0.00003 0.00000 -0.00003 -3.12289 D87 3.13856 0.00000 0.00001 -0.00000 0.00001 3.13857 D88 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00105 D89 -0.00516 0.00000 0.00001 -0.00000 0.00001 -0.00515 D90 3.13840 0.00000 0.00001 -0.00000 0.00000 3.13841 D91 -0.00203 -0.00000 0.00000 -0.00000 0.00000 -0.00203 D92 -3.13908 0.00000 -0.00001 0.00000 -0.00001 -3.13908 D93 3.12659 0.00000 0.00002 -0.00000 0.00002 3.12662 D94 -0.01045 0.00000 0.00002 0.00000 0.00002 -0.01043 D95 -0.00187 0.00000 0.00001 -0.00000 0.00000 -0.00186 D96 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D97 3.13520 0.00000 0.00001 -0.00000 0.00001 3.13521 D98 -0.00431 0.00000 0.00001 -0.00000 0.00001 -0.00430 D99 0.00222 -0.00000 -0.00000 0.00000 -0.00000 0.00221 D100 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D101 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D102 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00154 D103 0.00133 0.00000 -0.00000 0.00000 -0.00000 0.00133 D104 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D105 -3.13858 -0.00000 -0.00001 -0.00000 -0.00001 -3.13858 D106 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000753 0.000006 NO RMS Displacement 0.000149 0.000004 NO Predicted change in Energy=-3.138194D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184325 5.327170 7.763806 2 9 0 -0.092055 7.405966 1.288008 3 9 0 2.996459 10.136790 4.854863 4 8 0 2.695333 5.903174 5.077658 5 1 0 1.744844 5.733830 5.026084 6 7 0 4.826963 6.201849 1.541411 7 7 0 4.810990 8.212103 2.581298 8 7 0 4.681199 7.209771 3.478517 9 7 0 1.877465 7.708997 8.781198 10 7 0 -0.082152 9.166980 15.977481 11 6 0 4.898228 7.555646 1.439302 12 6 0 4.681090 6.023338 2.840728 13 6 0 4.409132 7.491369 4.862534 14 6 0 2.905264 7.295866 5.174772 15 6 0 2.056088 8.086927 4.125596 16 6 0 1.302474 7.385001 3.181304 17 6 0 0.628050 8.093713 2.195488 18 6 0 0.630998 9.492844 2.166164 19 6 0 1.414108 10.162226 3.083434 20 6 0 2.130310 9.476655 4.024489 21 6 0 2.548345 7.824779 6.504060 22 6 0 2.193984 7.100842 7.629155 23 6 0 1.759174 5.486564 9.392255 24 6 0 1.643140 6.831161 9.767206 25 6 0 1.278148 7.310305 11.107695 26 6 0 1.209546 6.440187 12.204831 27 6 0 0.859107 6.913660 13.460169 28 6 0 0.573476 8.275202 13.632915 29 6 0 0.643523 9.155396 12.543395 30 6 0 0.994385 8.671433 11.293032 31 6 0 0.211995 8.767385 14.925865 32 1 0 5.025545 8.072912 0.498265 33 1 0 4.573293 5.083847 3.361631 34 1 0 1.277943 6.302147 3.152445 35 1 0 -0.022497 10.001430 1.457613 36 1 0 2.558665 8.901942 6.630536 37 1 0 1.595744 4.609767 10.004988 38 1 0 1.441273 5.386209 12.090978 39 1 0 0.808967 6.238740 14.308153 40 1 0 0.421717 10.208236 12.683884 41 1 0 1.051504 9.341809 10.442236 42 1 0 4.707420 8.519370 5.056215 43 1 0 4.981489 6.812462 5.499341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172117 0.000000 3 F 5.679257 5.451492 0.000000 4 O 2.794334 4.938559 4.250155 0.000000 5 H 2.802434 4.488146 4.580602 0.966833 0.000000 6 N 6.816656 5.070587 5.460171 4.139818 4.675623 7 N 6.486956 5.134425 3.487985 4.004868 4.638973 8 N 5.304929 5.255548 3.646933 2.864980 3.632568 9 N 2.608132 7.753627 4.749993 4.200728 4.244968 10 N 9.345882 14.794657 11.581494 11.712088 11.621425 11 C 7.233998 4.994819 4.684558 4.563008 5.111541 12 C 5.563737 5.206296 4.880082 2.993580 3.671666 13 C 4.248635 5.748497 2.998992 2.346433 3.195954 14 C 3.331459 4.909479 2.860333 1.411770 1.951574 15 C 4.568291 3.623553 2.370245 2.466543 2.538665 16 C 5.100163 2.351536 3.639056 2.780652 2.515010 17 C 6.409518 1.347245 4.105581 4.168816 3.850786 18 C 7.148375 2.376767 3.638567 5.062016 4.852833 19 C 6.773248 3.617880 2.375382 4.874217 4.847058 20 C 5.586021 4.088397 1.369493 3.768047 3.893651 21 C 2.820908 5.861255 2.875074 2.397664 2.683672 22 C 1.778802 6.747535 4.190184 2.862848 2.974294 23 C 1.690564 8.531704 6.613879 4.434603 4.373190 24 C 2.562905 8.673990 6.073696 4.894909 4.867516 25 C 3.991938 9.915284 7.073861 6.352147 6.299925 26 C 4.680994 11.036481 8.419024 7.300174 7.233249 27 C 6.059844 12.219189 9.434412 8.640562 8.562144 28 C 6.762556 12.393355 9.294652 9.128046 9.050316 29 C 6.314575 11.414259 8.100183 8.397863 8.332466 30 C 5.005546 10.143089 6.899680 7.013370 6.961848 31 C 8.186590 13.709013 10.538197 10.552623 10.466983 32 H 8.270412 5.220953 5.230365 5.577498 6.060978 33 H 5.014530 5.608710 5.499852 2.672597 3.345594 34 H 4.799662 2.563482 4.533873 2.423761 2.012835 35 H 8.153947 2.601930 4.546836 6.106311 5.836942 36 H 3.768744 6.148729 2.206700 3.379751 3.643282 37 H 2.425694 9.308767 7.683344 5.211582 5.106391 38 H 4.390903 11.096606 8.794770 7.143289 7.079952 39 H 6.749151 13.103375 10.456797 9.427249 9.342783 40 H 7.151137 11.746602 8.241843 9.030923 8.967322 41 H 4.957278 9.426299 5.969387 6.580660 6.544688 42 H 4.887453 6.202742 2.363044 3.300520 4.066570 43 H 3.893330 6.620304 3.925156 2.496223 3.444313 6 7 8 9 10 6 N 0.000000 7 N 2.263348 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961504 6.877314 6.019019 0.000000 10 N 15.533561 14.293786 13.518294 7.599493 0.000000 11 C 1.359512 1.320114 2.079694 7.940527 15.451835 12 C 1.319610 2.207912 1.346996 6.781662 14.322891 13 C 3.587103 2.425899 1.438340 4.670399 12.104600 14 C 4.253365 3.346250 2.457364 3.772713 11.363285 15 C 4.231936 3.160698 2.842415 4.674331 12.091557 16 C 4.063387 3.654284 3.396296 5.638653 12.993644 17 C 4.651649 4.202363 4.342296 6.714210 13.841951 18 C 5.369085 4.391465 4.831027 6.963797 13.833555 19 C 5.450688 3.948915 4.421195 6.220735 13.018669 20 C 4.915482 3.296655 3.455993 5.080829 12.159971 21 C 5.696831 4.545067 3.752494 2.376730 9.923040 22 C 6.693384 5.793486 4.840031 1.340612 8.896306 23 C 8.459238 7.945519 6.817622 2.307941 7.765381 24 C 8.842877 7.973679 6.994338 1.340790 6.855669 25 C 10.263359 9.273276 8.354353 2.435307 5.386323 26 C 11.262817 10.427007 9.423014 3.711773 4.830814 27 C 12.582025 11.647024 10.692495 4.854110 3.507175 28 C 12.984430 11.836331 11.005469 5.055703 2.592702 29 C 12.135414 10.839786 10.112384 4.215306 3.509941 30 C 10.764832 9.522172 8.763316 2.831152 4.832035 31 C 14.388312 13.185121 12.387160 6.453751 1.162796 32 H 2.151387 2.098674 3.121776 8.868473 16.336819 33 H 2.151158 3.232864 2.131867 6.597773 14.053640 34 H 3.898850 4.056670 3.537267 5.832796 13.211308 35 H 6.161258 5.275126 5.831138 7.905694 14.543948 36 H 6.191516 4.684567 4.159786 2.551960 9.716457 37 H 9.198241 8.855835 7.672997 3.343988 7.697674 38 H 11.109524 10.477341 9.380671 4.066971 5.632047 39 H 13.384146 12.547090 11.542015 5.818125 3.486451 40 H 12.633766 11.194307 10.576992 4.857608 3.490828 41 H 10.165536 8.786599 8.137178 2.471302 5.652847 42 H 4.211774 2.496067 2.050578 4.747720 11.942924 43 H 4.007735 3.240839 2.081288 4.605358 11.873315 11 12 13 14 15 11 C 0.000000 12 C 2.087849 0.000000 13 C 3.458593 2.513320 0.000000 14 C 4.241830 3.196974 1.548332 0.000000 15 C 3.946669 3.577698 2.536648 1.564496 0.000000 16 C 3.999142 3.658574 3.534003 2.559452 1.397256 17 C 4.369869 4.596730 4.666105 3.833849 2.400970 18 C 4.742395 5.375477 5.054761 4.364713 2.801224 19 C 4.651507 5.278491 4.389629 3.848799 2.409378 20 C 4.246744 4.453444 3.136353 2.584481 1.395376 21 C 5.589826 4.605842 2.503656 1.474498 2.442975 22 C 6.770086 5.502339 3.565611 2.562802 3.642294 23 C 8.796830 7.193623 5.617819 4.730144 5.881134 24 C 8.970756 7.606432 5.669427 4.785328 5.794415 25 C 10.326809 9.032111 6.988410 6.152015 7.068099 26 C 11.434476 9.995589 8.077850 7.282127 8.288692 27 C 12.697555 11.321340 9.319643 8.542871 9.483859 28 C 12.957833 11.764977 9.604490 8.828167 9.624069 29 C 11.998441 10.966014 8.714609 7.929056 8.602110 30 C 10.657437 9.594041 7.375930 6.555665 7.269181 31 C 14.328868 13.173956 10.977923 10.222665 10.977682 32 H 1.081353 3.131539 4.445785 5.193178 4.687793 33 H 3.148131 1.079631 2.841799 3.311016 3.992299 34 H 4.196735 3.428748 3.760718 2.779471 2.176689 35 H 5.495064 6.313632 6.126437 5.450608 3.886383 36 H 5.851066 5.210920 2.922289 2.195190 2.681707 37 H 9.641348 7.927431 6.531739 5.679874 6.846153 38 H 11.406805 9.821887 8.092607 7.322839 8.433219 39 H 13.567005 12.105435 10.185773 9.430304 10.423798 40 H 12.390158 11.512747 9.189905 8.428325 8.967464 41 H 9.951909 9.053677 6.769850 5.947141 6.517964 42 H 3.747963 3.337551 1.087783 2.181463 2.842994 43 H 4.128338 2.789477 1.092717 2.156324 3.474105 16 17 18 19 20 16 C 0.000000 17 C 1.388868 0.000000 18 C 2.434007 1.399441 0.000000 19 C 2.781191 2.384341 1.379391 0.000000 20 C 2.402351 2.741269 2.387796 1.366944 0.000000 21 C 3.575795 4.724791 5.027524 4.295443 3.008607 22 C 4.545208 5.741313 6.165133 5.535689 4.317657 23 C 6.510649 7.737578 8.339031 7.860159 6.698617 24 C 6.617923 7.743085 8.116947 7.471363 6.341512 25 C 7.926780 8.970160 9.226768 8.517082 7.455941 26 C 9.073332 10.161655 10.508485 9.853694 8.774163 27 C 10.299214 11.328678 11.587009 10.887508 9.859866 28 C 10.514755 11.438997 11.531364 10.749841 9.807603 29 C 9.550773 10.402239 10.382724 9.544546 8.653641 30 C 8.218878 9.123226 9.170959 8.354407 7.400704 31 C 11.875809 12.754976 12.787174 11.984733 11.091573 32 H 4.640385 4.713700 4.910207 4.908239 4.773587 33 H 4.003259 5.097463 6.034077 5.987301 5.069942 34 H 1.083516 2.132566 3.401740 3.863096 3.400660 35 H 3.401817 2.146405 1.089844 2.175542 3.390991 36 H 3.971943 4.904096 4.898538 3.934495 2.702825 37 H 7.372286 8.605963 9.285598 8.875286 7.729083 38 H 9.132181 10.291386 10.771394 10.195436 9.070544 39 H 11.196617 12.255215 12.571745 11.906059 10.862034 40 H 9.952157 10.701412 10.544099 9.651714 8.856615 41 H 7.524176 8.351402 8.288125 7.413267 6.509184 42 H 4.049165 5.000620 5.090899 4.175732 2.936383 43 H 4.385915 5.613331 6.100925 5.457447 4.171610 21 22 23 24 25 21 C 0.000000 22 C 1.384015 0.000000 23 C 3.798909 2.429706 0.000000 24 C 3.529136 2.224280 1.400711 0.000000 25 C 4.803284 3.603174 2.549539 1.469594 0.000000 26 C 6.017331 4.726774 3.020277 2.506567 1.401970 27 C 7.216032 5.984786 4.403936 3.776174 2.422202 28 C 7.411044 6.328531 5.212061 4.262997 2.793623 29 C 6.470893 5.547511 4.963335 3.756132 2.422467 30 C 5.105474 4.162906 3.786984 2.477020 1.402691 31 C 8.790554 7.742585 6.616524 5.692881 4.223528 32 H 6.501358 7.733838 9.821478 9.944641 11.277612 33 H 4.635512 5.285938 6.667073 7.257430 8.707272 34 H 3.894310 4.638747 6.311258 6.645923 8.018876 35 H 6.067426 7.170365 9.301446 9.048442 10.102371 36 H 1.084612 2.091458 4.464424 3.868465 4.921177 37 H 4.847706 3.493984 1.082093 2.234586 2.934235 38 H 6.195635 4.838843 2.719235 2.743820 2.166934 39 H 8.151370 6.875355 5.063074 4.654783 3.407538 40 H 6.956554 6.192504 5.909128 4.626394 3.408203 41 H 4.477851 3.773675 4.057853 2.666281 2.149700 42 H 2.690783 3.866471 6.057335 5.867990 7.059897 43 H 2.820360 3.519866 5.224566 5.418450 6.739155 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410661 1.401864 0.000000 29 C 2.794167 2.431529 1.402392 0.000000 30 C 2.419944 2.793663 2.410232 1.385905 0.000000 31 C 3.716851 2.450166 1.429906 2.452128 3.717367 32 H 12.420601 13.664334 13.870143 12.863088 11.538434 33 H 9.558066 10.914388 11.475302 10.785425 9.412038 34 H 9.053696 10.334338 10.687819 9.835317 8.483105 35 H 11.388726 12.424689 12.311500 11.137949 9.976893 36 H 6.241244 7.313389 7.305278 6.220443 4.923309 37 H 2.887714 4.217681 5.257594 5.292729 4.303233 38 H 1.085140 2.132301 3.387760 3.879157 3.410150 39 H 2.150583 1.084946 2.158374 3.413009 3.878574 40 H 3.879221 3.412940 2.158775 1.085083 2.150391 41 H 3.398695 3.878253 3.398028 2.148503 1.084675 42 H 8.225620 9.381591 9.524122 8.542696 7.260002 43 H 7.702580 8.965437 9.366173 8.598022 7.274587 31 32 33 34 35 31 C 0.000000 32 H 15.225248 0.000000 33 H 12.896545 4.163881 0.000000 34 H 12.075887 4.921870 3.519566 0.000000 35 H 13.526702 5.488375 6.994941 4.271802 0.000000 36 H 8.621917 6.661646 5.415008 4.527284 5.884760 37 H 6.589049 10.683384 7.295529 7.065585 10.234567 38 H 4.580399 12.428048 9.279141 8.986823 11.683806 39 H 2.670578 14.555299 11.633154 11.165741 13.415869 40 H 2.673296 13.200157 11.419253 10.336294 11.236959 41 H 4.597572 10.783583 8.981548 7.901384 9.072598 42 H 10.848057 4.590799 3.833069 4.505744 6.125239 43 H 10.743795 5.157658 2.779306 4.414136 7.179482 36 37 38 39 40 36 H 0.000000 37 H 5.544088 0.000000 38 H 6.589793 2.231160 0.000000 39 H 8.312635 4.667954 2.458146 0.000000 40 H 6.551028 6.316460 4.964169 4.306403 0.000000 41 H 4.122387 4.783263 4.303143 4.963182 2.484414 42 H 2.691096 7.032629 8.364945 10.295512 8.910715 43 H 3.393465 6.051115 7.616889 9.763926 9.161902 41 42 43 41 H 0.000000 42 H 6.561353 0.000000 43 H 6.802543 1.784659 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): 0.3396818 0.0578736 0.0550377 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 2815.7602982261 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7154664212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000170 -0.000082 0.000028 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1943 26. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3244 358. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404147 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001821 -0.000000632 0.000004009 2 9 -0.000000249 -0.000000370 0.000000060 3 9 -0.000002089 -0.000001726 -0.000002184 4 8 0.000003152 -0.000003663 -0.000002806 5 1 -0.000004799 0.000000260 0.000000188 6 7 0.000000875 0.000001531 -0.000003816 7 7 0.000001635 0.000000458 0.000000333 8 7 -0.000002831 -0.000001407 -0.000003026 9 7 0.000001467 -0.000001123 -0.000000379 10 7 0.000000872 -0.000001728 -0.000001343 11 6 -0.000002668 0.000001232 0.000000287 12 6 0.000001478 0.000002657 0.000002692 13 6 -0.000000061 -0.000001114 0.000003430 14 6 -0.000006748 0.000013996 -0.000004715 15 6 0.000004709 -0.000012594 0.000002949 16 6 0.000000843 0.000001600 -0.000001011 17 6 -0.000000941 0.000003869 0.000000920 18 6 0.000000067 -0.000002920 0.000000264 19 6 -0.000002772 -0.000000412 0.000000152 20 6 0.000000847 0.000006172 0.000000981 21 6 -0.000000350 -0.000004868 0.000002266 22 6 0.000001277 0.000003314 -0.000000644 23 6 -0.000000323 -0.000000710 -0.000004963 24 6 0.000000838 0.000000012 0.000004268 25 6 0.000001072 0.000000610 -0.000000956 26 6 0.000001046 -0.000000395 -0.000000630 27 6 0.000000731 0.000001368 0.000000122 28 6 0.000001226 -0.000002733 -0.000002649 29 6 0.000000115 -0.000000619 0.000001402 30 6 0.000000706 -0.000001832 -0.000000418 31 6 0.000000738 0.000000784 0.000004174 32 1 -0.000000939 0.000000581 -0.000001065 33 1 -0.000000793 0.000000472 0.000000045 34 1 -0.000000852 -0.000000796 0.000000881 35 1 -0.000001931 0.000000343 0.000000344 36 1 -0.000001803 0.000000518 -0.000000046 37 1 0.000001023 -0.000000633 0.000000515 38 1 0.000001144 -0.000001037 -0.000000003 39 1 0.000001294 -0.000001159 0.000000472 40 1 0.000000040 -0.000000381 0.000000463 41 1 0.000000040 -0.000000008 0.000000197 42 1 -0.000000410 0.000002030 -0.000000115 43 1 0.000001503 0.000001054 -0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013996 RMS 0.000002591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007412 RMS 0.000001246 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.79D-09 DEPred=-3.14D-09 R= 1.21D+00 Trust test= 1.21D+00 RLast= 8.14D-04 DXMaxT set to 3.86D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00039 0.00448 0.00549 0.00942 0.01074 Eigenvalues --- 0.01315 0.01542 0.01557 0.01675 0.01793 Eigenvalues --- 0.01823 0.01836 0.02018 0.02057 0.02062 Eigenvalues --- 0.02117 0.02123 0.02128 0.02132 0.02165 Eigenvalues --- 0.02166 0.02185 0.02195 0.02200 0.02253 Eigenvalues --- 0.02277 0.02307 0.02384 0.02462 0.02503 Eigenvalues --- 0.02548 0.02741 0.03809 0.04736 0.05445 Eigenvalues --- 0.05532 0.06497 0.06750 0.06962 0.07940 Eigenvalues --- 0.08156 0.08336 0.09381 0.12819 0.13293 Eigenvalues --- 0.15768 0.15846 0.15868 0.15963 0.16000 Eigenvalues --- 0.16001 0.16006 0.16022 0.16071 0.16187 Eigenvalues --- 0.16316 0.17974 0.20988 0.22045 0.22408 Eigenvalues --- 0.22933 0.23039 0.23550 0.23854 0.23939 Eigenvalues --- 0.24099 0.24268 0.24784 0.24915 0.24993 Eigenvalues --- 0.25028 0.25289 0.25615 0.25896 0.26538 Eigenvalues --- 0.27246 0.28966 0.32923 0.33144 0.34344 Eigenvalues --- 0.34447 0.34899 0.35073 0.35257 0.35294 Eigenvalues --- 0.35311 0.35386 0.35470 0.35582 0.35742 Eigenvalues --- 0.35888 0.35937 0.36449 0.38896 0.39609 Eigenvalues --- 0.40597 0.41269 0.41536 0.41887 0.42346 Eigenvalues --- 0.43748 0.44196 0.44646 0.45370 0.45741 Eigenvalues --- 0.46428 0.46532 0.46741 0.48412 0.48639 Eigenvalues --- 0.49416 0.51399 0.51979 0.52262 0.53226 Eigenvalues --- 0.54021 0.54511 0.55937 0.56495 0.57848 Eigenvalues --- 0.60380 0.66869 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.25703076D-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: 1.13345 -0.13345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025470 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36145 0.00000 0.00000 0.00002 0.00002 3.36147 R2 3.19470 -0.00000 -0.00000 -0.00000 -0.00000 3.19470 R3 2.54592 -0.00000 -0.00000 -0.00000 -0.00000 2.54592 R4 2.58797 -0.00000 0.00000 0.00001 0.00001 2.58798 R5 1.82705 0.00000 -0.00000 0.00000 0.00000 1.82705 R6 2.66786 0.00000 0.00000 0.00002 0.00003 2.66789 R7 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49370 0.00000 -0.00000 0.00000 0.00000 2.49370 R9 2.55394 0.00000 -0.00000 -0.00000 -0.00000 2.55394 R10 2.49465 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53339 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-0.00000 2.61541 R32 2.04962 0.00000 -0.00000 -0.00000 -0.00000 2.04962 R33 2.64696 0.00000 -0.00000 0.00000 0.00000 2.64696 R34 2.04486 0.00000 -0.00000 0.00000 0.00000 2.04486 R35 2.77713 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 0.00000 -0.00000 0.00000 0.00000 2.05062 R40 2.64914 -0.00000 -0.00000 -0.00000 -0.00000 2.64914 R41 2.05025 0.00000 -0.00000 0.00000 0.00000 2.05025 R42 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R43 2.70213 0.00000 -0.00000 0.00000 0.00000 2.70213 R44 2.61898 0.00000 -0.00000 0.00000 0.00000 2.61898 R45 2.05051 0.00000 -0.00000 0.00000 -0.00000 2.05051 R46 2.04974 0.00000 -0.00000 0.00000 0.00000 2.04974 A1 1.55106 0.00000 -0.00000 -0.00000 -0.00000 1.55106 A2 1.89932 -0.00000 -0.00000 -0.00002 -0.00002 1.89930 A3 1.78693 -0.00000 -0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 0.00000 -0.00000 0.00000 0.00000 1.78426 A5 1.91656 0.00000 0.00000 -0.00000 0.00000 1.91656 A6 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A7 2.24982 0.00000 0.00000 0.00001 0.00001 2.24983 A8 1.95650 0.00000 0.00000 0.00000 0.00000 1.95650 A9 2.01169 -0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15062 -0.00000 -0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 0.00000 -0.00000 0.00000 0.00000 2.12085 A12 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 -0.00000 -0.00000 -0.00001 -0.00001 2.13888 A15 1.93162 0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88019 -0.00000 -0.00000 -0.00001 -0.00001 1.88017 A17 1.91776 -0.00000 0.00000 0.00001 0.00001 1.91777 A18 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A19 1.88891 0.00000 -0.00000 0.00001 0.00001 1.88892 A20 1.91746 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A21 1.82877 0.00000 -0.00000 -0.00001 -0.00001 1.82875 A22 1.95191 -0.00000 -0.00000 -0.00001 -0.00001 1.95190 A23 1.96046 0.00000 -0.00000 -0.00000 -0.00001 1.96046 A24 1.90510 -0.00000 0.00000 0.00001 0.00001 1.90511 A25 1.95155 -0.00000 0.00000 -0.00001 -0.00001 1.95154 A26 1.86692 0.00000 -0.00000 0.00003 0.00003 1.86695 A27 2.08513 0.00000 0.00000 0.00001 0.00002 2.08515 A28 2.12152 -0.00000 -0.00000 -0.00000 -0.00000 2.12152 A29 2.07151 -0.00000 -0.00000 -0.00001 -0.00001 2.07149 A30 2.07745 0.00000 0.00000 0.00001 0.00001 2.07746 A31 2.13207 -0.00000 -0.00000 -0.00001 -0.00002 2.13205 A32 2.07153 0.00000 0.00000 0.00001 0.00001 2.07154 A33 2.06823 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A34 2.09138 -0.00000 0.00000 0.00000 0.00000 2.09138 A35 2.12236 0.00000 -0.00000 0.00000 -0.00000 2.12236 A36 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 A37 2.07022 0.00000 -0.00000 -0.00000 -0.00000 2.07021 A38 2.14873 -0.00000 0.00000 0.00000 0.00000 2.14873 A39 2.10816 0.00000 -0.00000 -0.00000 -0.00000 2.10816 A40 2.05984 -0.00000 -0.00000 -0.00001 -0.00001 2.05983 A41 2.10255 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0.00000 0.00001 0.00008 0.00009 -2.45197 D23 -1.23846 -0.00000 -0.00001 -0.00004 -0.00005 -1.23851 D24 2.93515 -0.00000 -0.00001 -0.00003 -0.00004 2.93511 D25 0.84665 0.00000 -0.00001 -0.00002 -0.00003 0.84662 D26 0.01233 -0.00000 0.00001 -0.00001 -0.00001 0.01232 D27 -3.07624 -0.00000 0.00000 0.00002 0.00002 -3.07622 D28 -0.01290 -0.00000 0.00000 -0.00001 -0.00001 -0.01291 D29 -3.13956 0.00000 -0.00000 0.00001 0.00000 -3.13955 D30 1.20774 -0.00000 0.00000 0.00002 0.00002 1.20776 D31 -0.88536 0.00000 0.00000 0.00003 0.00004 -0.88532 D32 -2.94746 -0.00000 -0.00000 -0.00000 -0.00000 -2.94746 D33 -2.99456 -0.00000 -0.00000 0.00000 0.00000 -2.99456 D34 1.19553 0.00000 0.00000 0.00002 0.00002 1.19555 D35 -0.86658 -0.00000 -0.00000 -0.00002 -0.00002 -0.86659 D36 -0.89465 -0.00000 -0.00000 0.00000 0.00000 -0.89465 D37 -2.98775 0.00000 0.00000 0.00002 0.00002 -2.98773 D38 1.23333 -0.00000 -0.00000 -0.00002 -0.00002 1.23331 D39 -0.08480 0.00000 0.00000 -0.00001 -0.00001 -0.08480 D40 -3.11738 0.00000 0.00000 -0.00001 -0.00001 -3.11739 D41 1.93063 0.00000 0.00000 -0.00003 -0.00003 1.93061 D42 -1.10195 0.00000 0.00000 -0.00003 -0.00003 -1.10198 D43 -2.23810 -0.00000 0.00001 -0.00002 -0.00001 -2.23811 D44 1.01251 -0.00000 0.00001 -0.00002 -0.00002 1.01249 D45 0.12951 0.00000 0.00001 0.00023 0.00024 0.12975 D46 -3.01055 0.00000 0.00001 0.00016 0.00018 -3.01038 D47 -1.92091 0.00000 0.00001 0.00025 0.00027 -1.92064 D48 1.22221 0.00000 0.00001 0.00019 0.00020 1.22241 D49 2.27752 0.00000 0.00001 0.00023 0.00024 2.27776 D50 -0.86255 0.00000 0.00001 0.00017 0.00018 -0.86237 D51 -3.06243 -0.00000 0.00000 -0.00000 -0.00000 -3.06243 D52 0.00808 0.00000 0.00000 0.00004 0.00004 0.00813 D53 -0.02672 -0.00000 0.00000 0.00000 0.00000 -0.02671 D54 3.04379 0.00000 0.00000 0.00004 0.00005 3.04384 D55 0.02528 0.00000 -0.00000 0.00000 0.00000 0.02528 D56 3.11090 0.00000 -0.00000 0.00000 0.00000 3.11090 D57 -3.00813 0.00000 -0.00000 -0.00000 -0.00001 -3.00813 D58 0.07750 0.00000 -0.00000 -0.00001 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0.00001 3.13338 D77 -3.11534 -0.00000 -0.00000 0.00003 0.00002 -3.11532 D78 0.01042 -0.00000 0.00000 0.00000 0.00000 0.01042 D79 -2.98299 -0.00000 -0.00004 0.00018 0.00014 -2.98286 D80 0.15642 -0.00000 -0.00004 0.00017 0.00013 0.15655 D81 0.17522 -0.00000 -0.00004 0.00020 0.00015 0.17538 D82 -2.96855 0.00000 -0.00004 0.00020 0.00015 -2.96840 D83 -3.13827 -0.00000 -0.00000 0.00000 0.00000 -3.13827 D84 0.01652 -0.00000 -0.00000 0.00002 0.00001 0.01653 D85 0.00551 -0.00000 -0.00000 0.00001 0.00000 0.00551 D86 -3.12289 -0.00000 -0.00000 0.00002 0.00002 -3.12287 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D89 -0.00515 0.00000 0.00000 -0.00001 -0.00001 -0.00516 D90 3.13841 0.00000 0.00000 -0.00000 -0.00000 3.13841 D91 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D92 -3.13908 0.00000 -0.00000 0.00000 0.00000 -3.13908 D93 3.12662 0.00000 0.00000 -0.00001 -0.00001 3.12661 D94 -0.01043 0.00000 0.00000 -0.00001 -0.00001 -0.01044 D95 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00187 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 3.13521 0.00000 0.00000 -0.00001 -0.00001 3.13520 D98 -0.00430 0.00000 0.00000 -0.00001 -0.00001 -0.00430 D99 0.00221 -0.00000 -0.00000 0.00000 0.00000 0.00222 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D102 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D103 0.00133 0.00000 -0.00000 0.00000 0.00000 0.00133 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D106 0.00101 0.00000 -0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001247 0.000006 NO RMS Displacement 0.000255 0.000004 NO Predicted change in Energy=-1.856272D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184380 5.327172 7.763849 2 9 0 -0.091911 7.406157 1.287692 3 9 0 2.996418 10.136774 4.854863 4 8 0 2.695017 5.903182 5.077584 5 1 0 1.744509 5.733906 5.026094 6 7 0 4.827073 6.201787 1.541512 7 7 0 4.811154 8.212013 2.581457 8 7 0 4.681116 7.209669 3.478626 9 7 0 1.877313 7.709001 8.781189 10 7 0 -0.082044 9.166921 15.977561 11 6 0 4.898485 7.555581 1.439454 12 6 0 4.681020 6.023254 2.840807 13 6 0 4.408942 7.491260 4.862627 14 6 0 2.905031 7.295875 5.174727 15 6 0 2.056010 8.086966 4.125486 16 6 0 1.302445 7.385098 3.181113 17 6 0 0.628154 8.093856 2.195238 18 6 0 0.631184 9.492986 2.165924 19 6 0 1.414243 10.162316 3.083277 20 6 0 2.130311 9.476696 4.024392 21 6 0 2.548052 7.824792 6.504005 22 6 0 2.193823 7.100853 7.629140 23 6 0 1.759299 5.486572 9.392313 24 6 0 1.643154 6.831166 9.767240 25 6 0 1.278194 7.310303 11.107738 26 6 0 1.209923 6.440231 12.204931 27 6 0 0.859507 6.913692 13.460281 28 6 0 0.573563 8.275174 13.632978 29 6 0 0.643281 9.155324 12.543400 30 6 0 0.994126 8.671373 11.293027 31 6 0 0.212101 8.767342 14.925939 32 1 0 5.025978 8.072860 0.498448 33 1 0 4.573044 5.083762 3.361673 34 1 0 1.277831 6.302245 3.152276 35 1 0 -0.022223 10.001612 1.457319 36 1 0 2.558267 8.901960 6.630448 37 1 0 1.595987 4.609779 10.005085 38 1 0 1.441905 5.386305 12.091113 39 1 0 0.809626 6.238810 14.308310 40 1 0 0.421235 10.208117 12.683854 41 1 0 1.050993 9.341714 10.442186 42 1 0 4.707289 8.519237 5.056342 43 1 0 4.981193 6.812307 5.499479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172468 0.000000 3 F 5.679249 5.451491 0.000000 4 O 2.794380 4.938540 4.250146 0.000000 5 H 2.802539 4.488264 4.580593 0.966835 0.000000 6 N 6.816616 5.070635 5.460193 4.139883 4.675834 7 N 6.486866 5.134519 3.488029 4.004920 4.639135 8 N 5.304773 5.255529 3.646941 2.864989 3.632656 9 N 2.608137 7.753842 4.750001 4.200752 4.244924 10 N 9.345877 14.795021 11.581535 11.712112 11.621382 11 C 7.233958 4.994938 4.684596 4.563078 5.111756 12 C 5.563639 5.206290 4.880097 2.993625 3.671824 13 C 4.248417 5.748485 2.999004 2.346431 3.195969 14 C 3.331468 4.909467 2.860310 1.411784 1.951576 15 C 4.568438 3.623554 2.370247 2.466522 2.538704 16 C 5.100426 2.351535 3.639052 2.780635 2.515116 17 C 6.409821 1.347243 4.105581 4.168800 3.850890 18 C 7.148649 2.376765 3.638569 5.062001 4.852911 19 C 6.773439 3.617878 2.375383 4.874203 4.847105 20 C 5.586144 4.088390 1.369498 3.768037 3.893677 21 C 2.820916 5.861278 2.875058 2.397678 2.683599 22 C 1.778814 6.747722 4.190177 2.862875 2.974269 23 C 1.690561 8.532096 6.613871 4.434639 4.373244 24 C 2.562908 8.674318 6.073698 4.894941 4.867516 25 C 3.991938 9.915628 7.073872 6.352175 6.299910 26 C 4.680990 11.036933 8.418995 7.300205 7.233282 27 C 6.059841 12.219642 9.434397 8.640593 8.562163 28 C 6.762552 12.393713 9.294680 9.128071 9.050282 29 C 6.314573 11.414511 8.100253 8.397884 8.332388 30 C 5.005545 10.143322 6.899748 7.013390 6.961769 31 C 8.186586 13.709377 10.538232 10.552648 10.466945 32 H 8.270401 5.221129 5.230412 5.577577 6.061214 33 H 5.014392 5.608629 5.499845 2.672599 3.345683 34 H 4.799918 2.563491 4.533867 2.423732 2.012956 35 H 8.154251 2.601926 4.546841 6.106294 5.837020 36 H 3.768752 6.148652 2.206681 3.379757 3.643174 37 H 2.425695 9.309225 7.683336 5.211625 5.106474 38 H 4.390897 11.097130 8.794702 7.143322 7.080035 39 H 6.749148 13.103891 10.456760 9.427282 9.342830 40 H 7.151136 11.746779 8.241951 9.030941 8.967213 41 H 4.957278 9.426419 5.969504 6.580675 6.544563 42 H 4.887223 6.202741 2.363070 3.300520 4.066577 43 H 3.892963 6.620287 3.925168 2.496218 3.444295 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188501 1.351486 0.000000 9 N 7.961514 6.877290 6.018955 0.000000 10 N 15.533544 14.293734 13.518207 7.599499 0.000000 11 C 1.359512 1.320115 2.079694 7.940535 15.451818 12 C 1.319611 2.207910 1.346994 6.781641 14.322840 13 C 3.587113 2.425900 1.438343 4.670299 12.104486 14 C 4.253413 3.346291 2.457370 3.772724 11.363303 15 C 4.231975 3.160772 2.842404 4.674437 12.091702 16 C 4.063437 3.654369 3.396278 5.638816 12.993875 17 C 4.651689 4.202454 4.342277 6.714407 13.842264 18 C 5.369112 4.391550 4.831011 6.963991 13.833883 19 C 5.450709 3.948988 4.421185 6.220883 13.018919 20 C 4.915510 3.296726 3.455991 5.080932 12.160129 21 C 5.696878 4.545102 3.752500 2.376734 9.923053 22 C 6.693396 5.793462 4.839963 1.340611 8.896311 23 C 8.459187 7.945414 6.817461 2.307941 7.765373 24 C 8.842854 7.973609 6.994222 1.340791 6.855666 25 C 10.263334 9.273206 8.354242 2.435310 5.386322 26 C 11.262732 10.426855 9.422824 3.711764 4.830814 27 C 12.581949 11.646886 10.692321 4.854106 3.507173 28 C 12.984407 11.836269 11.005369 5.055706 2.592703 29 C 12.135446 10.839802 10.112360 4.215319 3.509942 30 C 10.764868 9.522193 8.763295 2.831167 4.832036 31 C 14.388291 13.185064 12.387067 6.453756 1.162796 32 H 2.151385 2.098676 3.121777 8.868500 16.336824 33 H 2.151161 3.232860 2.131862 6.597727 14.053565 34 H 3.898945 4.056774 3.537268 5.832924 13.211494 35 H 6.161284 5.275214 5.831125 7.905907 14.544336 36 H 6.191582 4.684640 4.159846 2.551967 9.716479 37 H 9.198178 8.855712 7.672817 3.343986 7.697649 38 H 11.109386 10.477119 9.380410 4.066951 5.632048 39 H 13.384035 12.546905 11.541796 5.818117 3.486447 40 H 12.633839 11.194384 10.577027 4.857627 3.490829 41 H 10.165625 8.786700 8.137235 2.471330 5.652849 42 H 4.211763 2.496042 2.050571 4.747603 11.942791 43 H 4.007742 3.240824 2.081296 4.605187 11.873112 11 12 13 14 15 11 C 0.000000 12 C 2.087848 0.000000 13 C 3.458598 2.513329 0.000000 14 C 4.241883 3.197011 1.548331 0.000000 15 C 3.946746 3.577707 2.536638 1.564471 0.000000 16 C 3.999243 3.658578 3.533990 2.559442 1.397254 17 C 4.369975 4.596725 4.666095 3.833836 2.400975 18 C 4.742484 5.375470 5.054757 4.364696 2.801233 19 C 4.651576 5.278490 4.389629 3.848779 2.409386 20 C 4.246808 4.453454 3.136359 2.584461 1.395381 21 C 5.589874 4.605878 2.503653 1.474506 2.442989 22 C 6.770096 5.502318 3.565497 2.562810 3.642390 23 C 8.796775 7.193518 5.617601 4.730149 5.881288 24 C 8.970729 7.606367 5.669263 4.785338 5.794555 25 C 10.326780 9.032046 6.988257 6.152026 7.068242 26 C 11.434378 9.995458 8.077612 7.282121 8.288849 27 C 12.697466 11.321222 9.319428 8.542870 9.484017 28 C 12.957808 11.764917 9.604359 8.828181 9.624212 29 C 11.998482 10.966016 8.714562 7.929086 8.602236 30 C 10.657481 9.594047 7.375885 6.555695 7.269303 31 C 14.328847 13.173901 10.977801 10.222682 10.977827 32 H 1.081353 3.131538 4.445790 5.193237 4.687890 33 H 3.148130 1.079631 2.841802 3.311023 3.992255 34 H 4.196873 3.428781 3.760706 2.779458 2.176678 35 H 5.495157 6.313625 6.126435 5.450592 3.886391 36 H 5.851135 5.210989 2.922373 2.195194 2.681662 37 H 9.641280 7.927308 6.531503 5.679883 6.846323 38 H 11.406645 9.821697 8.092291 7.322813 8.433380 39 H 13.566876 12.105279 10.185512 9.430294 10.423965 40 H 12.390248 11.512794 9.189925 8.428368 8.967577 41 H 9.952018 9.053742 6.769896 5.947188 6.518064 42 H 3.747942 3.337547 1.087784 2.181459 2.842997 43 H 4.128330 2.789489 1.092717 2.156328 3.474091 16 17 18 19 20 16 C 0.000000 17 C 1.388868 0.000000 18 C 2.434007 1.399440 0.000000 19 C 2.781188 2.384340 1.379392 0.000000 20 C 2.402345 2.741264 2.387792 1.366940 0.000000 21 C 3.575819 4.724815 5.027544 4.295454 3.008617 22 C 4.545360 5.741486 6.165295 5.535808 4.317739 23 C 6.510923 7.737914 8.339346 7.860380 6.698754 24 C 6.618156 7.743373 8.117226 7.471567 6.341644 25 C 7.927015 8.970460 9.227067 8.517303 7.456081 26 C 9.073622 10.162031 10.508849 9.853945 8.774306 27 C 10.299501 11.329055 11.587380 10.887768 9.860016 28 C 10.514989 11.439307 11.531683 10.750081 9.807754 29 C 9.550949 10.402471 10.382975 9.544755 8.653787 30 C 8.219046 9.123443 9.171193 8.354603 7.400845 31 C 11.876043 12.755290 12.787500 11.984980 11.091728 32 H 4.640518 4.713852 4.910341 4.908339 4.773670 33 H 4.003194 5.097391 6.034014 5.987256 5.069911 34 H 1.083516 2.132574 3.401745 3.863096 3.400653 35 H 3.401816 2.146403 1.089845 2.175546 3.390988 36 H 3.971885 4.904025 4.898463 3.934426 2.702776 37 H 7.372595 8.606347 9.285957 8.875535 7.729234 38 H 9.132509 10.291811 10.771790 10.195693 9.070677 39 H 11.196936 12.255637 12.572153 11.906336 10.862186 40 H 9.952289 10.701588 10.544304 9.651903 8.856760 41 H 7.524278 8.351533 8.288283 7.413426 6.509319 42 H 4.049163 5.000621 5.090907 4.175745 2.936403 43 H 4.385898 5.613317 6.100919 5.457447 4.171616 21 22 23 24 25 21 C 0.000000 22 C 1.384014 0.000000 23 C 3.798911 2.429711 0.000000 24 C 3.529141 2.224284 1.400712 0.000000 25 C 4.803290 3.603177 2.549537 1.469592 0.000000 26 C 6.017321 4.726768 3.020281 2.506563 1.401969 27 C 7.216028 5.984783 4.403937 3.776171 2.422201 28 C 7.411052 6.328533 5.212054 4.262993 2.793621 29 C 6.470916 5.547520 4.963324 3.756131 2.422466 30 C 5.105498 4.162916 3.786972 2.477019 1.402690 31 C 8.790565 7.742589 6.616517 5.692879 4.223527 32 H 6.501413 7.733865 9.821452 9.944637 11.277607 33 H 4.635525 5.285890 6.666936 7.257339 8.707183 34 H 3.894316 4.638872 6.311513 6.646124 8.019075 35 H 6.067446 7.170539 9.301802 9.048756 10.102713 36 H 1.084612 2.091456 4.464428 3.868473 4.921187 37 H 4.847710 3.493991 1.082093 2.234582 2.934222 38 H 6.195608 4.838828 2.719249 2.743813 2.166932 39 H 8.151358 6.875349 5.063079 4.654780 3.407538 40 H 6.956588 6.192519 5.909116 4.626394 3.408204 41 H 4.477891 3.773691 4.057839 2.666282 2.149701 42 H 2.690779 3.866344 6.057091 5.867800 7.059717 43 H 2.820350 3.519680 5.224206 5.418177 6.738899 26 27 28 29 30 26 C 0.000000 27 C 1.386673 0.000000 28 C 2.410661 1.401863 0.000000 29 C 2.794168 2.431529 1.402392 0.000000 30 C 2.419945 2.793663 2.410232 1.385906 0.000000 31 C 3.716851 2.450165 1.429907 2.452129 3.717368 32 H 12.420527 13.664270 13.870141 12.863150 11.538500 33 H 9.557918 10.914252 11.475219 10.785396 9.412013 34 H 9.053961 10.334594 10.688010 9.835442 8.483224 35 H 11.389151 12.425127 12.311873 11.138235 9.977156 36 H 6.241233 7.313386 7.305295 6.220480 4.923347 37 H 2.887718 4.217676 5.257572 5.292699 4.303205 38 H 1.085140 2.132304 3.387761 3.879158 3.410150 39 H 2.150584 1.084946 2.158374 3.413009 3.878574 40 H 3.879222 3.412940 2.158775 1.085083 2.150392 41 H 3.398696 3.878254 3.398029 2.148504 1.084675 42 H 8.225337 9.381333 9.523967 8.542647 7.259956 43 H 7.702207 8.965096 9.365948 8.597909 7.274477 31 32 33 34 35 31 C 0.000000 32 H 15.225249 0.000000 33 H 12.896466 4.163881 0.000000 34 H 12.076077 4.922040 3.519513 0.000000 35 H 13.527085 5.488520 6.994875 4.271806 0.000000 36 H 8.621936 6.661714 5.415058 4.527219 5.884677 37 H 6.589027 10.683348 7.295373 7.065880 10.234978 38 H 4.580401 12.427914 9.278938 8.987140 11.684276 39 H 2.670577 14.555193 11.632984 11.166035 13.416356 40 H 2.673297 13.200269 11.419264 10.336372 11.237187 41 H 4.597573 10.783711 8.981574 7.901432 9.072766 42 H 10.847914 4.590775 3.833068 4.505741 6.125249 43 H 10.743582 5.157646 2.779329 4.414116 7.179477 36 37 38 39 40 36 H 0.000000 37 H 5.544093 0.000000 38 H 6.589761 2.231198 0.000000 39 H 8.312622 4.667960 2.458150 0.000000 40 H 6.551082 6.316426 4.964170 4.306403 0.000000 41 H 4.122452 4.783230 4.303142 4.963183 2.484416 42 H 2.691205 7.032363 8.364569 10.295195 8.910753 43 H 3.393569 6.050722 7.616409 9.763522 9.161877 41 42 43 41 H 0.000000 42 H 6.561425 0.000000 43 H 6.802553 1.784658 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): 0.3396826 0.0578729 0.0550365 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 2815.7510523701 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7062208355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000174 0.000123 -0.000084 Rot= 1.000000 -0.000002 0.000001 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2319 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3191 1055. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404147 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000565 0.000002266 0.000000348 2 9 -0.000000968 -0.000000909 -0.000000934 3 9 -0.000003815 -0.000002129 -0.000003706 4 8 0.000003777 0.000000532 0.000000318 5 1 -0.000003426 0.000000051 0.000000476 6 7 0.000004043 0.000001785 -0.000001820 7 7 -0.000002397 0.000001168 -0.000000313 8 7 0.000004274 -0.000001109 -0.000001356 9 7 0.000000282 -0.000000064 0.000001153 10 7 0.000001318 -0.000001514 -0.000001016 11 6 -0.000002828 0.000000850 -0.000000142 12 6 -0.000006222 0.000002023 0.000002513 13 6 0.000000912 0.000001037 0.000001388 14 6 -0.000007700 0.000002903 -0.000002488 15 6 0.000001281 -0.000004502 -0.000001315 16 6 0.000000530 -0.000000938 -0.000000306 17 6 -0.000000181 0.000004818 0.000003109 18 6 -0.000000908 -0.000002896 0.000000088 19 6 -0.000003708 -0.000000083 -0.000001383 20 6 0.000004576 0.000004071 0.000004487 21 6 0.000001815 -0.000003323 0.000002394 22 6 0.000002352 -0.000001577 -0.000000471 23 6 0.000001745 -0.000001169 -0.000002409 24 6 0.000000153 0.000000689 0.000000702 25 6 0.000001023 0.000000676 -0.000001057 26 6 0.000000805 -0.000000227 0.000000396 27 6 0.000000999 0.000000402 -0.000000585 28 6 0.000001430 -0.000001725 -0.000001944 29 6 0.000000402 -0.000001088 0.000001303 30 6 0.000000410 -0.000001042 -0.000000059 31 6 -0.000000030 0.000000301 0.000003055 32 1 -0.000000628 0.000000799 -0.000000779 33 1 -0.000000098 -0.000000053 -0.000000297 34 1 -0.000000265 -0.000000314 -0.000000260 35 1 -0.000001144 0.000000578 0.000000114 36 1 -0.000001392 0.000000312 0.000000396 37 1 0.000001207 -0.000000607 0.000000112 38 1 0.000001155 -0.000001056 -0.000000059 39 1 0.000001266 -0.000001099 0.000000336 40 1 0.000000053 -0.000000390 0.000000342 41 1 0.000000055 -0.000000127 0.000000267 42 1 -0.000000608 0.000001987 0.000000300 43 1 0.000001018 0.000000692 -0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007700 RMS 0.000001946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005301 RMS 0.000001008 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.09D-09 DEPred=-1.86D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.46D-04 DXMaxT set to 3.86D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00038 0.00340 0.00565 0.00855 0.01061 Eigenvalues --- 0.01333 0.01533 0.01571 0.01708 0.01793 Eigenvalues --- 0.01823 0.01835 0.02018 0.02054 0.02062 Eigenvalues --- 0.02089 0.02123 0.02128 0.02133 0.02165 Eigenvalues --- 0.02166 0.02185 0.02195 0.02200 0.02260 Eigenvalues --- 0.02270 0.02318 0.02422 0.02462 0.02498 Eigenvalues --- 0.02551 0.03385 0.04031 0.04786 0.05443 Eigenvalues --- 0.05560 0.06327 0.06550 0.06943 0.07983 Eigenvalues --- 0.08255 0.08336 0.09376 0.12818 0.13376 Eigenvalues --- 0.15706 0.15849 0.15873 0.15963 0.16000 Eigenvalues --- 0.16001 0.16006 0.16029 0.16098 0.16165 Eigenvalues --- 0.16245 0.17725 0.21042 0.22016 0.22081 Eigenvalues --- 0.22972 0.23237 0.23597 0.23866 0.23956 Eigenvalues --- 0.24252 0.24475 0.24843 0.24906 0.24994 Eigenvalues --- 0.25045 0.25155 0.25620 0.25893 0.27034 Eigenvalues --- 0.27377 0.29142 0.32935 0.33205 0.34353 Eigenvalues --- 0.34425 0.34901 0.35141 0.35266 0.35299 Eigenvalues --- 0.35315 0.35388 0.35494 0.35579 0.35742 Eigenvalues --- 0.35887 0.35967 0.36436 0.39261 0.40051 Eigenvalues --- 0.40584 0.41187 0.41549 0.41878 0.42345 Eigenvalues --- 0.43780 0.44392 0.44658 0.45366 0.45747 Eigenvalues --- 0.46431 0.46544 0.46738 0.48296 0.48602 Eigenvalues --- 0.49287 0.51406 0.52158 0.52600 0.53364 Eigenvalues --- 0.54033 0.55083 0.55691 0.56624 0.59245 Eigenvalues --- 0.60699 0.66703 1.26576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.30252162D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23882 0.10722 -0.34604 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00001 -0.00001 0.00001 3.36148 R2 3.19470 -0.00000 -0.00000 -0.00000 -0.00001 3.19469 R3 2.54592 0.00000 -0.00000 0.00000 0.00000 2.54592 R4 2.58798 -0.00001 0.00001 -0.00001 -0.00000 2.58798 R5 1.82705 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 0.00001 -0.00000 0.00001 2.66790 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49370 0.00000 -0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 -0.00000 0.00000 -0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 0.00000 0.00000 0.00000 2.71808 R13 2.53339 -0.00000 -0.00000 0.00000 -0.00000 2.53339 R14 2.53373 -0.00000 0.00000 -0.00000 0.00000 2.53373 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04346 0.00000 -0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R18 2.92592 0.00000 -0.00000 0.00000 0.00000 2.92592 R19 2.05561 0.00000 -0.00000 0.00000 0.00000 2.05561 R20 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R21 2.95642 -0.00000 -0.00002 -0.00001 -0.00003 2.95639 R22 2.78641 -0.00000 0.00001 -0.00000 0.00000 2.78642 R23 2.64043 -0.00000 -0.00000 -0.00000 -0.00000 2.64043 R24 2.63689 0.00000 0.00000 0.00000 0.00001 2.63690 R25 2.62458 0.00000 0.00000 0.00000 0.00000 2.62458 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R28 2.60667 -0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58314 0.00000 -0.00001 0.00000 -0.00000 2.58314 R31 2.61541 -0.00000 -0.00000 -0.00000 -0.00000 2.61540 R32 2.04962 0.00000 -0.00000 0.00000 0.00000 2.04962 R33 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 -0.00000 -0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 -0.00000 -0.00000 0.00000 0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 -0.00000 0.00000 -0.00000 0.00000 2.62043 R39 2.05062 0.00000 -0.00000 0.00000 0.00000 2.05062 R40 2.64914 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 0.00000 -0.00000 0.00000 0.00000 2.05025 R42 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R43 2.70213 0.00000 -0.00000 0.00000 0.00000 2.70213 R44 2.61898 0.00000 -0.00000 0.00000 0.00000 2.61898 R45 2.05051 0.00000 -0.00000 0.00000 -0.00000 2.05051 R46 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 -0.00000 -0.00000 0.00000 -0.00000 1.55106 A2 1.89930 -0.00000 -0.00001 -0.00001 -0.00001 1.89928 A3 1.78693 0.00000 -0.00000 0.00000 -0.00000 1.78693 A4 1.78426 -0.00000 -0.00000 0.00000 -0.00000 1.78426 A5 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A6 2.10804 0.00000 -0.00000 0.00000 -0.00000 2.10804 A7 2.24983 -0.00000 0.00001 -0.00001 0.00000 2.24984 A8 1.95650 -0.00000 0.00000 -0.00000 0.00000 1.95651 A9 2.01169 -0.00000 0.00000 -0.00000 0.00000 2.01169 A10 2.15061 -0.00000 -0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 0.00000 -0.00000 0.00000 0.00000 2.12085 A12 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13888 0.00000 -0.00000 0.00000 -0.00000 2.13888 A15 1.93163 -0.00000 0.00000 -0.00001 -0.00000 1.93162 A16 1.88017 0.00000 -0.00001 0.00000 -0.00000 1.88017 A17 1.91777 -0.00000 0.00000 -0.00000 0.00000 1.91778 A18 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A19 1.88892 0.00000 0.00000 0.00001 0.00001 1.88893 A20 1.91746 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 0.00000 -0.00001 0.00000 -0.00001 1.82875 A22 1.95190 -0.00000 -0.00000 0.00000 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-3.11739 -0.00000 0.00000 -0.00003 -0.00002 -3.11741 D41 1.93061 0.00000 -0.00000 -0.00003 -0.00003 1.93058 D42 -1.10198 0.00000 -0.00000 -0.00003 -0.00003 -1.10201 D43 -2.23811 -0.00000 0.00001 -0.00004 -0.00003 -2.23814 D44 1.01249 -0.00000 0.00001 -0.00004 -0.00003 1.01246 D45 0.12975 0.00000 0.00009 0.00002 0.00011 0.12986 D46 -3.01038 -0.00000 0.00007 -0.00000 0.00007 -3.01031 D47 -1.92064 0.00000 0.00010 0.00003 0.00013 -1.92051 D48 1.22241 -0.00000 0.00008 0.00001 0.00010 1.22251 D49 2.27776 0.00000 0.00008 0.00003 0.00012 2.27788 D50 -0.86237 0.00000 0.00007 0.00001 0.00008 -0.86229 D51 -3.06243 -0.00000 0.00000 -0.00001 -0.00001 -3.06244 D52 0.00813 -0.00000 0.00002 -0.00001 0.00002 0.00814 D53 -0.02671 -0.00000 0.00000 -0.00001 -0.00001 -0.02672 D54 3.04384 -0.00000 0.00002 -0.00001 0.00002 3.04386 D55 0.02528 0.00000 -0.00001 0.00002 0.00001 0.02529 D56 3.11090 0.00000 -0.00000 0.00001 0.00001 3.11092 D57 -3.00813 0.00000 -0.00001 0.00002 0.00001 -3.00812 D58 0.07749 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.01043 D95 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D97 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D98 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D99 0.00222 -0.00000 -0.00000 -0.00000 -0.00000 0.00221 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00133 -0.00000 -0.00000 -0.00000 -0.00000 0.00133 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D106 0.00101 0.00000 -0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000507 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-1.028967D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184362 5.327210 7.763831 2 9 0 -0.091760 7.406146 1.287449 3 9 0 2.996267 10.136816 4.854834 4 8 0 2.694880 5.903229 5.077572 5 1 0 1.744368 5.733958 5.026111 6 7 0 4.827227 6.201717 1.541653 7 7 0 4.811200 8.211978 2.581530 8 7 0 4.681076 7.209662 3.478719 9 7 0 1.877206 7.709023 8.781184 10 7 0 -0.081876 9.166853 15.977649 11 6 0 4.898632 7.555508 1.439556 12 6 0 4.681013 6.023229 2.840938 13 6 0 4.408819 7.491302 4.862695 14 6 0 2.904887 7.295930 5.174706 15 6 0 2.055940 8.086990 4.125404 16 6 0 1.302458 7.385114 3.180972 17 6 0 0.628222 8.093860 2.195050 18 6 0 0.631227 9.492988 2.165735 19 6 0 1.414209 10.162332 3.083144 20 6 0 2.130225 9.476724 4.024307 21 6 0 2.547859 7.824845 6.503974 22 6 0 2.193710 7.100895 7.629124 23 6 0 1.759350 5.486589 9.392312 24 6 0 1.643138 6.831177 9.767246 25 6 0 1.278214 7.310295 11.107759 26 6 0 1.209957 6.440206 12.204940 27 6 0 0.859577 6.913653 13.460306 28 6 0 0.573658 8.275134 13.633032 29 6 0 0.643359 9.155301 12.543468 30 6 0 0.994167 8.671365 11.293077 31 6 0 0.212237 8.767288 14.926012 32 1 0 5.026225 8.072753 0.498545 33 1 0 4.572969 5.083757 3.361826 34 1 0 1.277852 6.302260 3.152146 35 1 0 -0.022138 10.001602 1.457082 36 1 0 2.557999 8.902016 6.630404 37 1 0 1.596122 4.609786 10.005094 38 1 0 1.441915 5.386277 12.091101 39 1 0 0.809707 6.238756 14.308325 40 1 0 0.421332 10.208095 12.683944 41 1 0 1.051021 9.341721 10.442247 42 1 0 4.707153 8.519287 5.056388 43 1 0 4.981035 6.812375 5.499608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172603 0.000000 3 F 5.679239 5.451486 0.000000 4 O 2.794354 4.938538 4.250142 0.000000 5 H 2.802526 4.488337 4.580583 0.966837 0.000000 6 N 6.816524 5.070671 5.460273 4.139894 4.675924 7 N 6.486787 5.134494 3.488108 4.004917 4.639182 8 N 5.304658 5.255495 3.646985 2.864974 3.632682 9 N 2.608139 7.754007 4.750021 4.200741 4.244892 10 N 9.345881 14.795342 11.581571 11.712100 11.621365 11 C 7.233881 4.994943 4.684685 4.563082 5.111830 12 C 5.563505 5.206260 4.880138 2.993603 3.671858 13 C 4.248305 5.748464 2.999018 2.346431 3.195976 14 C 3.331454 4.909461 2.860297 1.411792 1.951575 15 C 4.568483 3.623555 2.370247 2.466512 2.538722 16 C 5.100522 2.351534 3.639047 2.780632 2.515182 17 C 6.409934 1.347243 4.105576 4.168798 3.850952 18 C 7.148749 2.376764 3.638568 5.061999 4.852952 19 C 6.773505 3.617876 2.375382 4.874200 4.847125 20 C 5.586183 4.088386 1.369498 3.768033 3.893687 21 C 2.820913 5.861316 2.875055 2.397675 2.683559 22 C 1.778818 6.747844 4.190178 2.862864 2.974240 23 C 1.690558 8.532298 6.613870 4.434612 4.373229 24 C 2.562911 8.674527 6.073714 4.894925 4.867495 25 C 3.991940 9.915871 7.073895 6.352160 6.299888 26 C 4.680990 11.037169 8.419019 7.300185 7.233254 27 C 6.059842 12.219904 9.434425 8.640574 8.562137 28 C 6.762555 12.394005 9.294711 9.128056 9.050262 29 C 6.314578 11.414810 8.100286 8.397875 8.332375 30 C 5.005548 10.143600 6.899777 7.013380 6.961755 31 C 8.186589 13.709687 10.538266 10.552636 10.466927 32 H 8.270344 5.221160 5.230520 5.577589 6.061304 33 H 5.014216 5.608585 5.499860 2.672553 3.345682 34 H 4.800013 2.563493 4.533862 2.423728 2.013044 35 H 8.154365 2.601925 4.546841 6.106292 5.837062 36 H 3.768753 6.148659 2.206684 3.379755 3.643123 37 H 2.425692 9.309453 7.683335 5.211596 5.106468 38 H 4.390897 11.097338 8.794724 7.143300 7.080003 39 H 6.749148 13.104147 10.456788 9.427261 9.342800 40 H 7.151142 11.747097 8.241986 9.030935 8.967204 41 H 4.957284 9.426702 5.969534 6.580671 6.544556 42 H 4.887135 6.202705 2.363081 3.300524 4.066580 43 H 3.892788 6.620279 3.925168 2.496230 3.444298 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188501 1.351486 0.000000 9 N 7.961495 6.877281 6.018902 0.000000 10 N 15.533489 14.293704 13.518120 7.599498 0.000000 11 C 1.359512 1.320115 2.079694 7.940535 15.451797 12 C 1.319613 2.207909 1.346992 6.781575 14.322732 13 C 3.587117 2.425901 1.438344 4.670228 12.104380 14 C 4.253441 3.346301 2.457368 3.772726 11.363304 15 C 4.232027 3.160795 2.842401 4.674516 12.091818 16 C 4.063471 3.654354 3.396247 5.638939 12.994072 17 C 4.651750 4.202454 4.342261 6.714553 13.842528 18 C 5.369205 4.391588 4.831022 6.964134 13.834155 19 C 5.450812 3.949056 4.421216 6.220993 13.019120 20 C 4.915594 3.296789 3.456020 5.081011 12.160255 21 C 5.696902 4.545124 3.752497 2.376736 9.923054 22 C 6.693372 5.793441 4.839905 1.340611 8.896310 23 C 8.459085 7.945331 6.817335 2.307939 7.765379 24 C 8.842795 7.973565 6.994133 1.340791 6.855666 25 C 10.263276 9.273166 8.354152 2.435309 5.386323 26 C 11.262646 10.426799 9.422721 3.711768 4.830814 27 C 12.581868 11.646834 10.692220 4.854108 3.507172 28 C 12.984351 11.836234 11.005280 5.055705 2.592704 29 C 12.135416 10.839785 10.112287 4.215314 3.509943 30 C 10.764840 9.522176 8.763223 2.831160 4.832037 31 C 14.388237 13.185032 12.386979 6.453755 1.162796 32 H 2.151384 2.098678 3.121777 8.868525 16.336842 33 H 2.151165 3.232859 2.131859 6.597621 14.053407 34 H 3.898956 4.056744 3.537225 5.833033 13.211671 35 H 6.161381 5.275253 5.831137 7.906067 14.544663 36 H 6.191639 4.684703 4.159884 2.551973 9.716484 37 H 9.198050 8.855609 7.672670 3.343985 7.697658 38 H 11.109281 10.477051 9.380300 4.066961 5.632046 39 H 13.383937 12.546843 11.541687 5.818121 3.486447 40 H 12.633829 11.194382 10.576966 4.857620 3.490830 41 H 10.165625 8.786702 8.137180 2.471318 5.652849 42 H 4.211759 2.496034 2.050570 4.747550 11.942700 43 H 4.007738 3.240819 2.081299 4.605049 11.872909 11 12 13 14 15 11 C 0.000000 12 C 2.087848 0.000000 13 C 3.458601 2.513330 0.000000 14 C 4.241903 3.197008 1.548332 0.000000 15 C 3.946790 3.577704 2.536628 1.564456 0.000000 16 C 3.999254 3.658550 3.533971 2.559435 1.397253 17 C 4.370011 4.596716 4.666082 3.833829 2.400977 18 C 4.742564 5.375490 5.054754 4.364688 2.801239 19 C 4.651679 5.278527 4.389635 3.848767 2.409392 20 C 4.246892 4.453483 3.136366 2.584450 1.395385 21 C 5.589903 4.605866 2.503642 1.474508 2.443011 22 C 6.770084 5.502251 3.565425 2.562807 3.642447 23 C 8.796696 7.193372 5.617472 4.730135 5.881359 24 C 8.970693 7.606261 5.669161 4.785336 5.794641 25 C 10.326748 9.031938 6.988153 6.152024 7.068338 26 C 11.434322 9.995330 8.077505 7.282118 8.288938 27 C 12.697417 11.321096 9.319320 8.542869 9.484114 28 C 12.957783 11.764809 9.604253 8.828180 9.624321 29 C 11.998481 10.965929 8.714462 7.929087 8.602353 30 C 10.657480 9.593962 7.375786 6.555696 7.269416 31 C 14.328825 13.173793 10.977696 10.222683 10.977941 32 H 1.081353 3.131538 4.445793 5.193266 4.687953 33 H 3.148131 1.079631 2.841799 3.311003 3.992229 34 H 4.196861 3.428733 3.760685 2.779455 2.176674 35 H 5.495240 6.313647 6.126433 5.450583 3.886398 36 H 5.851201 5.211013 2.922404 2.195199 2.681670 37 H 9.641177 7.927137 6.531360 5.679867 6.846396 38 H 11.406571 9.821557 8.092188 7.322813 8.433457 39 H 13.566812 12.105141 10.185402 9.430292 10.424057 40 H 12.390267 11.512722 9.189830 8.428370 8.967700 41 H 9.952041 9.053680 6.769805 5.947190 6.518184 42 H 3.747934 3.337545 1.087784 2.181459 2.842981 43 H 4.128324 2.789496 1.092717 2.156334 3.474084 16 17 18 19 20 16 C 0.000000 17 C 1.388869 0.000000 18 C 2.434007 1.399438 0.000000 19 C 2.781187 2.384337 1.379392 0.000000 20 C 2.402342 2.741260 2.387791 1.366939 0.000000 21 C 3.575854 4.724850 5.027574 4.295473 3.008633 22 C 4.545456 5.741594 6.165394 5.535879 4.317789 23 C 6.511060 7.738081 8.339504 7.860490 6.698822 24 C 6.618302 7.743551 8.117400 7.471695 6.341729 25 C 7.927177 8.970666 9.227272 8.517456 7.456181 26 C 9.073775 10.162228 10.509046 9.854090 8.774400 27 C 10.299667 11.329273 11.587599 10.887931 9.860120 28 C 10.515173 11.439549 11.531929 10.750265 9.807871 29 C 9.551141 10.402723 10.383232 9.544949 8.653912 30 C 8.219230 9.123680 9.171432 8.354784 7.400963 31 C 11.876235 12.755546 12.787763 11.985175 11.091851 32 H 4.640551 4.713917 4.910458 4.908478 4.773777 33 H 4.003148 5.097363 6.034010 5.987265 5.069915 34 H 1.083517 2.132577 3.401746 3.863096 3.400651 35 H 3.401817 2.146402 1.089845 2.175547 3.390988 36 H 3.971896 4.904031 4.898466 3.934425 2.702780 37 H 7.372742 8.606532 9.286131 8.875655 7.729306 38 H 9.132644 10.291983 10.771962 10.195820 9.070760 39 H 11.197095 12.255847 12.572366 11.906493 10.862285 40 H 9.952492 10.701855 10.544580 9.652112 8.856892 41 H 7.524470 8.351777 8.288532 7.413616 6.509444 42 H 4.049134 5.000592 5.090888 4.175735 2.936398 43 H 4.385890 5.613313 6.100920 5.457449 4.171617 21 22 23 24 25 21 C 0.000000 22 C 1.384012 0.000000 23 C 3.798906 2.429709 0.000000 24 C 3.529142 2.224285 1.400714 0.000000 25 C 4.803290 3.603177 2.549540 1.469591 0.000000 26 C 6.017326 4.726772 3.020280 2.506562 1.401969 27 C 7.216033 5.984786 4.403939 3.776170 2.422201 28 C 7.411053 6.328532 5.212059 4.262992 2.793621 29 C 6.470913 5.547517 4.963332 3.756130 2.422467 30 C 5.105494 4.162912 3.786980 2.477018 1.402690 31 C 8.790566 7.742589 6.616523 5.692879 4.223528 32 H 6.501457 7.733874 9.821396 9.944628 11.277604 33 H 4.635486 5.285787 6.666745 7.257189 8.707030 34 H 3.894346 4.638959 6.311643 6.646257 8.019221 35 H 6.067476 7.170647 9.301985 9.048954 10.102951 36 H 1.084612 2.091455 4.464429 3.868479 4.921193 37 H 4.847705 3.493990 1.082094 2.234582 2.934226 38 H 6.195620 4.838837 2.719244 2.743816 2.166934 39 H 8.151365 6.875353 5.063078 4.654779 3.407538 40 H 6.956582 6.192514 5.909125 4.626394 3.408204 41 H 4.477882 3.773685 4.057849 2.666282 2.149701 42 H 2.690782 3.866290 6.056983 5.867716 7.059630 43 H 2.820318 3.519554 5.223993 5.417993 6.738707 26 27 28 29 30 26 C 0.000000 27 C 1.386673 0.000000 28 C 2.410661 1.401862 0.000000 29 C 2.794168 2.431528 1.402392 0.000000 30 C 2.419944 2.793663 2.410232 1.385906 0.000000 31 C 3.716852 2.450164 1.429908 2.452130 3.717369 32 H 12.420499 13.664250 13.870150 12.863187 11.538534 33 H 9.557744 10.914078 11.475062 10.785261 9.411881 34 H 9.054099 10.334743 10.688175 9.835616 8.483389 35 H 11.389382 12.425387 12.312166 11.138539 9.977435 36 H 6.241248 7.313398 7.305299 6.220476 4.923342 37 H 2.887712 4.217676 5.257580 5.292712 4.303217 38 H 1.085140 2.132303 3.387760 3.879158 3.410150 39 H 2.150584 1.084946 2.158373 3.413009 3.878574 40 H 3.879222 3.412939 2.158775 1.085083 2.150393 41 H 3.398696 3.878253 3.398028 2.148504 1.084675 42 H 8.225251 9.381245 9.523876 8.542558 7.259868 43 H 7.702013 8.964898 9.365748 8.597714 7.274287 31 32 33 34 35 31 C 0.000000 32 H 15.225264 0.000000 33 H 12.896309 4.163882 0.000000 34 H 12.076250 4.922047 3.519447 0.000000 35 H 13.527400 5.488645 6.994873 4.271808 0.000000 36 H 8.621941 6.661795 5.415053 4.527226 5.884679 37 H 6.589036 10.683268 7.295154 7.066021 10.235182 38 H 4.580400 12.427863 9.278753 8.987260 11.684477 39 H 2.670577 14.555157 11.632799 11.166178 13.416610 40 H 2.673297 13.200329 11.419143 10.336554 11.237515 41 H 4.597574 10.783772 8.981466 7.901603 9.073053 42 H 10.847823 4.590766 3.833068 4.505713 6.125231 43 H 10.743380 5.157638 2.779343 4.414108 7.179479 36 37 38 39 40 36 H 0.000000 37 H 5.544094 0.000000 38 H 6.589786 2.231175 0.000000 39 H 8.312639 4.667953 2.458148 0.000000 40 H 6.551072 6.316442 4.964170 4.306403 0.000000 41 H 4.122435 4.783246 4.303144 4.963183 2.484416 42 H 2.691258 7.032240 8.364492 10.295108 8.910665 43 H 3.393582 6.050490 7.616226 9.763325 9.161687 41 42 43 41 H 0.000000 42 H 6.561339 0.000000 43 H 6.802373 1.784659 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): 0.3396856 0.0578724 0.0550359 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 2815.7477148380 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7028834730 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000002 0.000006 -0.000019 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2290 2110. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2815 1280. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000900 0.000002560 0.000000283 2 9 -0.000001493 -0.000001019 -0.000001053 3 9 -0.000003683 -0.000001422 -0.000002932 4 8 0.000002510 0.000003364 0.000000532 5 1 -0.000002442 -0.000000249 -0.000000366 6 7 -0.000003749 0.000001980 -0.000001098 7 7 -0.000002115 0.000001369 -0.000000329 8 7 0.000001470 0.000000181 -0.000000676 9 7 0.000000210 0.000000398 0.000001901 10 7 0.000001358 -0.000001342 -0.000000655 11 6 0.000001824 0.000000456 -0.000000131 12 6 0.000000646 0.000000530 0.000002003 13 6 0.000000657 0.000001845 -0.000000326 14 6 -0.000006384 -0.000002884 0.000000179 15 6 -0.000000982 0.000000823 -0.000004099 16 6 0.000000032 -0.000002308 0.000000517 17 6 0.000000544 0.000004125 0.000003608 18 6 -0.000001523 -0.000001957 -0.000000106 19 6 -0.000003566 -0.000000336 -0.000001733 20 6 0.000004805 0.000001411 0.000005043 21 6 0.000001920 -0.000001239 0.000001895 22 6 0.000001010 -0.000003252 -0.000000904 23 6 0.000000402 -0.000001380 -0.000000471 24 6 0.000001058 0.000000829 -0.000001311 25 6 0.000001100 0.000000255 -0.000000581 26 6 0.000000584 -0.000000185 0.000001000 27 6 0.000001380 -0.000000779 -0.000001049 28 6 0.000001228 -0.000000832 -0.000000968 29 6 0.000000538 -0.000001228 0.000000576 30 6 0.000000164 -0.000000219 0.000000297 31 6 -0.000000128 -0.000000081 0.000002222 32 1 -0.000000911 0.000000995 -0.000000577 33 1 0.000000567 0.000000024 -0.000000734 34 1 0.000000213 -0.000000058 -0.000000414 35 1 -0.000000651 0.000000517 0.000000101 36 1 -0.000000899 0.000000086 0.000000456 37 1 0.000001132 -0.000000473 -0.000000043 38 1 0.000001169 -0.000000919 -0.000000118 39 1 0.000001265 -0.000000981 0.000000287 40 1 0.000000059 -0.000000370 0.000000325 41 1 0.000000063 -0.000000287 0.000000303 42 1 -0.000000863 0.000001517 0.000000349 43 1 0.000000580 0.000000534 -0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006384 RMS 0.000001636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004408 RMS 0.000000854 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -9.70D-10 DEPred=-1.03D-09 R= 9.42D-01 Trust test= 9.42D-01 RLast= 3.95D-04 DXMaxT set to 3.86D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00031 0.00305 0.00566 0.00754 0.01076 Eigenvalues --- 0.01333 0.01515 0.01566 0.01709 0.01794 Eigenvalues --- 0.01824 0.01835 0.02018 0.02053 0.02062 Eigenvalues --- 0.02122 0.02125 0.02129 0.02136 0.02165 Eigenvalues --- 0.02166 0.02188 0.02195 0.02200 0.02251 Eigenvalues --- 0.02276 0.02312 0.02402 0.02462 0.02500 Eigenvalues --- 0.02582 0.03684 0.04549 0.05126 0.05511 Eigenvalues --- 0.05604 0.06397 0.06541 0.07236 0.08037 Eigenvalues --- 0.08336 0.08431 0.09446 0.12787 0.13503 Eigenvalues --- 0.15657 0.15856 0.15863 0.15966 0.15999 Eigenvalues --- 0.16001 0.16007 0.16028 0.16082 0.16149 Eigenvalues --- 0.16218 0.17334 0.20947 0.22043 0.22452 Eigenvalues --- 0.22984 0.23210 0.23638 0.23823 0.23961 Eigenvalues --- 0.24209 0.24349 0.24808 0.24928 0.24989 Eigenvalues --- 0.25109 0.25169 0.25661 0.25893 0.26683 Eigenvalues --- 0.27955 0.29123 0.33014 0.33221 0.34349 Eigenvalues --- 0.34446 0.34902 0.35127 0.35267 0.35304 Eigenvalues --- 0.35321 0.35389 0.35476 0.35581 0.35745 Eigenvalues --- 0.35887 0.35967 0.36378 0.39557 0.40026 Eigenvalues --- 0.40621 0.41265 0.41561 0.42336 0.42516 Eigenvalues --- 0.43760 0.44313 0.44777 0.45375 0.45737 Eigenvalues --- 0.46431 0.46538 0.46774 0.47861 0.48624 Eigenvalues --- 0.49180 0.51471 0.52144 0.52487 0.53398 Eigenvalues --- 0.54048 0.55120 0.55370 0.56719 0.58002 Eigenvalues --- 0.60256 0.66484 1.26465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.56012644D-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= 3.14179325D-04 Quartic linear search produced a step of 0.14478. Iteration 1 RMS(Cart)= 0.00012177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36148 -0.00000 0.00000 -0.00000 -0.00000 3.36148 R2 3.19469 -0.00000 -0.00000 -0.00000 -0.00000 3.19469 R3 2.54592 0.00000 0.00000 0.00000 0.00000 2.54592 R4 2.58798 -0.00000 -0.00000 -0.00001 -0.00001 2.58797 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66790 -0.00000 0.00000 0.00000 0.00000 2.66790 R7 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 -0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54544 R12 2.71808 -0.00000 0.00000 0.00000 0.00000 2.71808 R13 2.53339 0.00000 -0.00000 0.00000 0.00000 2.53339 R14 2.53373 -0.00000 0.00000 -0.00000 -0.00000 2.53373 R15 2.19737 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92592 0.00000 0.00000 0.00001 0.00001 2.92593 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95639 0.00000 -0.00000 -0.00001 -0.00002 2.95638 R22 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64043 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.62458 0.00000 0.00000 0.00000 0.00000 2.62458 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64456 -0.00000 -0.00000 -0.00001 -0.00001 2.64455 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58314 0.00000 -0.00000 0.00000 0.00000 2.58314 R31 2.61540 -0.00000 -0.00000 -0.00000 -0.00000 2.61540 R32 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R33 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 -0.00000 -0.00000 -0.00000 -0.00000 2.77712 R36 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 0.00000 -0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R39 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 0.00000 -0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R43 2.70213 0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 -0.00000 0.00000 0.00000 0.00000 2.61898 R45 2.05051 0.00000 -0.00000 0.00000 0.00000 2.05051 R46 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 0.00000 -0.00000 0.00000 0.00000 1.55106 A2 1.89928 -0.00000 -0.00000 -0.00001 -0.00001 1.89927 A3 1.78693 0.00000 -0.00000 0.00000 -0.00000 1.78693 A4 1.78426 -0.00000 -0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 0.00000 0.00000 0.00000 0.00000 1.91657 A6 2.10804 0.00000 -0.00000 -0.00000 -0.00000 2.10803 A7 2.24984 -0.00000 0.00000 -0.00000 -0.00000 2.24983 A8 1.95651 -0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 -0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 -0.00000 -0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 A12 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 -0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13888 0.00000 -0.00000 0.00000 0.00000 2.13888 A15 1.93162 -0.00000 -0.00000 -0.00000 -0.00000 1.93162 A16 1.88017 0.00000 -0.00000 0.00000 0.00000 1.88017 A17 1.91778 -0.00000 0.00000 -0.00000 -0.00000 1.91777 A18 1.92811 -0.00000 -0.00000 -0.00000 -0.00000 1.92810 A19 1.88893 0.00000 0.00000 0.00001 0.00001 1.88893 A20 1.91746 -0.00000 -0.00000 0.00000 0.00000 1.91746 A21 1.82875 0.00000 -0.00000 0.00000 0.00000 1.82875 A22 1.95190 -0.00000 -0.00000 -0.00001 -0.00001 1.95189 A23 1.96044 -0.00000 -0.00000 -0.00001 -0.00001 1.96043 A24 1.90511 -0.00000 0.00000 -0.00001 -0.00001 1.90511 A25 1.95152 -0.00000 -0.00000 -0.00003 -0.00003 1.95149 A26 1.86698 0.00000 0.00001 0.00004 0.00005 1.86703 A27 2.08516 -0.00000 0.00000 0.00000 0.00000 2.08516 A28 2.12152 -0.00000 -0.00000 0.00000 -0.00000 2.12152 A29 2.07148 0.00000 -0.00000 -0.00000 -0.00000 2.07148 A30 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A31 2.13205 0.00000 -0.00000 -0.00000 -0.00000 2.13205 A32 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A33 2.06822 -0.00000 -0.00000 -0.00000 -0.00000 2.06822 A34 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A35 2.12236 0.00000 0.00000 0.00000 0.00000 2.12236 A36 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 A37 2.07021 0.00000 0.00000 0.00000 0.00000 2.07022 A38 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A39 2.10815 0.00000 -0.00000 0.00000 0.00000 2.10816 A40 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 A41 2.10255 -0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11944 -0.00000 0.00000 -0.00000 -0.00000 2.11944 A43 2.22334 0.00000 -0.00000 0.00000 -0.00000 2.22334 A44 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 A45 2.01210 -0.00000 0.00000 -0.00000 -0.00000 2.01210 A46 1.96708 0.00000 -0.00000 0.00000 0.00000 1.96708 A47 2.19504 0.00000 -0.00000 0.00000 0.00000 2.19504 A48 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A49 1.94895 -0.00000 0.00000 -0.00000 0.00000 1.94895 A50 2.10253 0.00000 -0.00000 0.00000 -0.00000 2.10253 A51 2.23156 0.00000 -0.00000 0.00000 -0.00000 2.23156 A52 2.00110 0.00000 -0.00000 -0.00000 -0.00000 2.00110 A53 2.09524 -0.00000 -0.00000 -0.00000 -0.00000 2.09524 A54 2.18673 0.00000 0.00000 0.00000 0.00000 2.18674 A55 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08168 0.00000 -0.00000 0.00000 0.00000 2.08168 A58 2.10470 -0.00000 -0.00000 -0.00000 -0.00000 2.10470 A59 2.10628 0.00000 0.00000 0.00000 0.00000 2.10629 A60 2.07212 0.00000 -0.00000 -0.00000 -0.00000 2.07212 A61 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A62 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A63 2.09261 0.00000 0.00000 0.00000 0.00000 2.09262 A64 2.09864 0.00000 0.00000 0.00000 0.00000 2.09865 A65 2.09121 0.00000 -0.00000 0.00000 0.00000 2.09121 A66 2.09333 -0.00000 -0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 -0.00000 -0.00000 -0.00000 -0.00000 2.08793 A68 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A69 2.10295 -0.00000 0.00000 -0.00000 -0.00000 2.10295 A70 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A71 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A73 3.14103 0.00000 -0.00000 0.00000 0.00000 3.14103 A74 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D1 -0.00679 0.00000 -0.00000 0.00001 0.00000 -0.00679 D2 3.07903 0.00000 -0.00000 0.00001 0.00001 3.07904 D3 -0.00039 -0.00000 0.00000 -0.00001 -0.00001 -0.00040 D4 3.12413 -0.00000 0.00000 0.00000 0.00000 3.12413 D5 -2.87963 -0.00000 -0.00001 -0.00001 -0.00003 -2.87966 D6 -0.81808 -0.00000 -0.00001 -0.00003 -0.00004 -0.81812 D7 1.28147 0.00000 -0.00001 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0.84665 D26 0.01234 -0.00000 0.00000 -0.00000 -0.00000 0.01234 D27 -3.07621 -0.00000 0.00000 -0.00001 -0.00000 -3.07621 D28 -0.01291 -0.00000 -0.00000 -0.00000 -0.00000 -0.01292 D29 -3.13957 -0.00000 -0.00000 -0.00000 -0.00001 -3.13957 D30 1.20775 -0.00000 -0.00000 0.00000 -0.00000 1.20775 D31 -0.88533 0.00000 -0.00000 0.00001 0.00001 -0.88532 D32 -2.94751 -0.00000 -0.00001 -0.00002 -0.00003 -2.94753 D33 -2.99458 0.00000 -0.00000 -0.00000 -0.00000 -2.99458 D34 1.19553 0.00000 -0.00000 0.00001 0.00001 1.19554 D35 -0.86665 -0.00000 -0.00001 -0.00002 -0.00003 -0.86668 D36 -0.89467 0.00000 -0.00000 0.00000 -0.00000 -0.89467 D37 -2.98774 0.00000 -0.00000 0.00001 0.00001 -2.98773 D38 1.23326 -0.00000 -0.00001 -0.00002 -0.00003 1.23323 D39 -0.08483 -0.00000 -0.00000 -0.00004 -0.00004 -0.08487 D40 -3.11741 0.00000 -0.00000 -0.00003 -0.00004 -3.11745 D41 1.93058 0.00000 -0.00000 -0.00004 -0.00005 1.93053 D42 -1.10201 0.00000 -0.00000 -0.00004 -0.00004 -1.10205 D43 -2.23814 -0.00000 -0.00000 -0.00005 -0.00006 -2.23820 D44 1.01246 -0.00000 -0.00000 -0.00005 -0.00005 1.01241 D45 0.12986 0.00000 0.00002 0.00007 0.00009 0.12995 D46 -3.01031 -0.00000 0.00001 0.00004 0.00005 -3.01026 D47 -1.92051 -0.00000 0.00002 0.00009 0.00011 -1.92040 D48 1.22251 -0.00000 0.00001 0.00006 0.00007 1.22258 D49 2.27788 0.00000 0.00002 0.00009 0.00011 2.27799 D50 -0.86229 0.00000 0.00001 0.00006 0.00007 -0.86222 D51 -3.06244 -0.00000 -0.00000 -0.00001 -0.00001 -3.06245 D52 0.00814 -0.00000 0.00000 -0.00000 0.00000 0.00814 D53 -0.02672 -0.00000 -0.00000 -0.00001 -0.00001 -0.02674 D54 3.04386 -0.00000 0.00000 -0.00000 -0.00000 3.04385 D55 0.02529 -0.00000 0.00000 -0.00000 -0.00000 0.02529 D56 3.11092 -0.00000 0.00000 0.00001 0.00002 3.11093 D57 -3.00812 0.00000 0.00000 0.00000 0.00000 -3.00812 D58 0.07750 0.00000 0.00000 0.00002 0.00002 0.07752 D59 3.13811 -0.00000 -0.00000 -0.00001 -0.00001 3.13810 D60 -0.05681 0.00000 0.00000 0.00001 0.00001 -0.05681 D61 0.06504 -0.00000 -0.00000 -0.00001 -0.00002 0.06502 D62 -3.12988 0.00000 -0.00000 -0.00000 -0.00000 -3.12988 D63 -3.10545 0.00000 0.00000 0.00001 0.00001 -3.10544 D64 0.09124 -0.00000 0.00000 -0.00000 -0.00000 0.09123 D65 0.09016 -0.00000 -0.00000 -0.00000 -0.00000 0.09015 D66 -2.99634 -0.00000 -0.00000 -0.00002 -0.00002 -2.99635 D67 -0.03926 0.00000 0.00000 0.00001 0.00001 -0.03925 D68 3.04459 0.00000 0.00000 0.00002 0.00002 3.04461 D69 3.04017 -0.00000 -0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 -0.00000 -0.00000 -0.00002 -0.00002 -0.04412 D71 0.07183 -0.00000 -0.00001 -0.00005 -0.00006 0.07177 D72 -3.13008 -0.00000 -0.00001 -0.00005 -0.00006 -3.13014 D73 -3.07116 -0.00000 -0.00000 -0.00002 -0.00002 -3.07118 D74 0.01012 -0.00000 -0.00000 -0.00002 -0.00002 0.01010 D75 0.00763 0.00000 -0.00000 0.00001 0.00001 0.00763 D76 3.13337 0.00000 -0.00000 0.00001 0.00001 3.13338 D77 -3.11533 -0.00000 -0.00000 -0.00000 -0.00000 -3.11533 D78 0.01042 -0.00000 0.00000 -0.00000 -0.00000 0.01042 D79 -2.98293 -0.00000 -0.00001 -0.00003 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3.13521 D98 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D99 0.00221 -0.00000 -0.00000 -0.00000 -0.00000 0.00221 D100 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D103 0.00133 -0.00000 -0.00000 -0.00000 -0.00000 0.00133 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13858 0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D106 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000530 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-5.594775D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184316 5.327225 7.763829 2 9 0 -0.091540 7.406119 1.287169 3 9 0 2.996091 10.136846 4.854843 4 8 0 2.694741 5.903256 5.077561 5 1 0 1.744227 5.733996 5.026069 6 7 0 4.827275 6.201708 1.541766 7 7 0 4.811235 8.211978 2.581627 8 7 0 4.681042 7.209671 3.478815 9 7 0 1.877122 7.709030 8.781190 10 7 0 -0.081693 9.166819 15.977732 11 6 0 4.898713 7.555497 1.439662 12 6 0 4.680998 6.023232 2.841047 13 6 0 4.408704 7.491325 4.862772 14 6 0 2.904748 7.295960 5.174694 15 6 0 2.055882 8.086999 4.125324 16 6 0 1.302505 7.385111 3.180819 17 6 0 0.628333 8.093849 2.194846 18 6 0 0.631300 9.492974 2.165538 19 6 0 1.414182 10.162331 3.083022 20 6 0 2.130144 9.476737 4.024238 21 6 0 2.547686 7.824868 6.503957 22 6 0 2.193605 7.100908 7.629119 23 6 0 1.759352 5.486591 9.392321 24 6 0 1.643116 6.831178 9.767261 25 6 0 1.278232 7.310289 11.107786 26 6 0 1.209999 6.440191 12.204961 27 6 0 0.859661 6.913630 13.460342 28 6 0 0.573759 8.275112 13.633087 29 6 0 0.643432 9.155287 12.543528 30 6 0 0.994199 8.671359 11.293123 31 6 0 0.212382 8.767259 14.926084 32 1 0 5.026365 8.072731 0.498653 33 1 0 4.572907 5.083766 3.361936 34 1 0 1.277929 6.302256 3.151987 35 1 0 -0.022007 10.001577 1.456824 36 1 0 2.557774 8.902040 6.630383 37 1 0 1.596174 4.609784 10.005110 38 1 0 1.441941 5.386260 12.091106 39 1 0 0.809809 6.238726 14.308356 40 1 0 0.421416 10.208082 12.684020 41 1 0 1.051032 9.341722 10.442297 42 1 0 4.707023 8.519316 5.056471 43 1 0 4.980887 6.812407 5.499724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172758 0.000000 3 F 5.679229 5.451481 0.000000 4 O 2.794348 4.938526 4.250141 0.000000 5 H 2.802583 4.488364 4.580565 0.966839 0.000000 6 N 6.816453 5.070519 5.460313 4.139882 4.675929 7 N 6.486734 5.134416 3.488176 4.004925 4.639205 8 N 5.304583 5.255421 3.647035 2.864979 3.632698 9 N 2.608138 7.754208 4.750009 4.200736 4.244921 10 N 9.345881 14.795703 11.581554 11.712095 11.621411 11 C 7.233826 4.994817 4.684740 4.563080 5.111845 12 C 5.563419 5.206153 4.880175 2.993594 3.671867 13 C 4.248219 5.748425 2.999053 2.346437 3.195983 14 C 3.331451 4.909453 2.860294 1.411794 1.951571 15 C 4.568541 3.623554 2.370246 2.466501 2.538718 16 C 5.100634 2.351534 3.639044 2.780620 2.515203 17 C 6.410060 1.347245 4.105570 4.168787 3.850967 18 C 7.148859 2.376762 3.638567 5.061989 4.852953 19 C 6.773575 3.617872 2.375381 4.874191 4.847114 20 C 5.586227 4.088384 1.369494 3.768027 3.893675 21 C 2.820911 5.861377 2.875046 2.397670 2.683550 22 C 1.778816 6.747991 4.190169 2.862858 2.974266 23 C 1.690555 8.532519 6.613857 4.434604 4.373282 24 C 2.562910 8.674766 6.073701 4.894919 4.867538 25 C 3.991939 9.916148 7.073879 6.352153 6.299931 26 C 4.680987 11.037446 8.419003 7.300177 7.233298 27 C 6.059839 12.220207 9.434409 8.640566 8.562181 28 C 6.762553 12.394333 9.294693 9.128050 9.050305 29 C 6.314579 11.415139 8.100268 8.397871 8.332417 30 C 5.005550 10.143904 6.899759 7.013376 6.961796 31 C 8.186590 13.710036 10.538250 10.552631 10.466973 32 H 8.270298 5.221023 5.230581 5.577588 6.061320 33 H 5.014111 5.608480 5.499885 2.672535 3.345679 34 H 4.800137 2.563494 4.533860 2.423715 2.013092 35 H 8.154492 2.601926 4.546839 6.106283 5.837065 36 H 3.768749 6.148706 2.206675 3.379751 3.643101 37 H 2.425690 9.309692 7.683322 5.211589 5.106527 38 H 4.390892 11.097588 8.794712 7.143291 7.080046 39 H 6.749143 13.104448 10.456772 9.427252 9.342844 40 H 7.151144 11.747440 8.241968 9.030933 8.967245 41 H 4.957288 9.427004 5.969516 6.580670 6.544595 42 H 4.887052 6.202665 2.363122 3.300529 4.066582 43 H 3.892653 6.620244 3.925198 2.496245 3.444312 6 7 8 9 10 6 N 0.000000 7 N 2.263350 0.000000 8 N 2.188500 1.351486 0.000000 9 N 7.961450 6.877249 6.018846 0.000000 10 N 15.533415 14.293638 13.518026 7.599495 0.000000 11 C 1.359512 1.320115 2.079692 7.940504 15.451740 12 C 1.319614 2.207910 1.346991 6.781514 14.322635 13 C 3.587115 2.425901 1.438344 4.670150 12.104267 14 C 4.253429 3.346308 2.457371 3.772725 11.363300 15 C 4.231987 3.160789 2.842384 4.674602 12.091932 16 C 4.063366 3.654302 3.396189 5.639084 12.994287 17 C 4.651647 4.202406 4.342211 6.714722 13.842809 18 C 5.369146 4.391575 4.831002 6.964293 13.834430 19 C 5.450799 3.949081 4.421225 6.221103 13.019302 20 C 4.915587 3.296815 3.456032 5.081083 12.160358 21 C 5.696886 4.545127 3.752487 2.376734 9.923048 22 C 6.693329 5.793413 4.839855 1.340612 8.896309 23 C 8.459005 7.945267 6.817245 2.307939 7.765383 24 C 8.842730 7.973514 6.994055 1.340790 6.855665 25 C 10.263206 9.273108 8.354067 2.435305 5.386324 26 C 11.262561 10.426729 9.422625 3.711766 4.830815 27 C 12.581782 11.646762 10.692122 4.854106 3.507173 28 C 12.984277 11.836172 11.005189 5.055701 2.592705 29 C 12.135359 10.839736 10.112208 4.215310 3.509943 30 C 10.764786 9.522130 8.763148 2.831155 4.832038 31 C 14.388164 13.184969 12.386887 6.453753 1.162795 32 H 2.151382 2.098679 3.121776 8.868508 16.336805 33 H 2.151166 3.232861 2.131859 6.597543 14.053289 34 H 3.898818 4.056673 3.537146 5.833179 13.211890 35 H 6.161310 5.275231 5.831111 7.906251 14.545005 36 H 6.191644 4.684730 4.159900 2.551966 9.716472 37 H 9.197958 8.855536 7.672572 3.343985 7.697664 38 H 11.109186 10.476975 9.380201 4.066963 5.632047 39 H 13.383842 12.546765 11.541583 5.818119 3.486449 40 H 12.633782 11.194341 10.576894 4.857615 3.490830 41 H 10.165586 8.786670 8.137118 2.471312 5.652849 42 H 4.211759 2.496031 2.050571 4.747466 11.942571 43 H 4.007740 3.240813 2.081298 4.604921 11.872726 11 12 13 14 15 11 C 0.000000 12 C 2.087849 0.000000 13 C 3.458599 2.513327 0.000000 14 C 4.241900 3.197000 1.548336 0.000000 15 C 3.946766 3.577672 2.536617 1.564447 0.000000 16 C 3.999171 3.658466 3.533938 2.559427 1.397252 17 C 4.369927 4.596642 4.666054 3.833821 2.400976 18 C 4.742523 5.375451 5.054744 4.364682 2.801242 19 C 4.651685 5.278521 4.389640 3.848761 2.409393 20 C 4.246901 4.453481 3.136373 2.584444 1.395388 21 C 5.589899 4.605847 2.503623 1.474509 2.443047 22 C 6.770054 5.502195 3.565356 2.562806 3.642516 23 C 8.796632 7.193274 5.617369 4.730130 5.881438 24 C 8.970644 7.606178 5.669063 4.785333 5.794732 25 C 10.326694 9.031849 6.988049 6.152019 7.068436 26 C 11.434254 9.995227 8.077396 7.282113 8.289031 27 C 12.697349 11.320991 9.319208 8.542864 9.484213 28 C 12.957727 11.764715 9.604143 8.828175 9.624430 29 C 11.998441 10.965849 8.714359 7.929084 8.602466 30 C 10.657442 9.593886 7.375685 6.555692 7.269525 31 C 14.328769 13.173698 10.977585 10.222679 10.978054 32 H 1.081353 3.131538 4.445793 5.193264 4.687933 33 H 3.148132 1.079632 2.841797 3.310989 3.992190 34 H 4.196754 3.428618 3.760641 2.779448 2.176672 35 H 5.495187 6.313600 6.126421 5.450579 3.886402 36 H 5.851218 5.211016 2.922414 2.195203 2.681699 37 H 9.641104 7.927028 6.531251 5.679862 6.846477 38 H 11.406494 9.821447 8.092082 7.322808 8.433540 39 H 13.566735 12.105029 10.185289 9.430286 10.424152 40 H 12.390237 11.512651 9.189731 8.428367 8.967818 41 H 9.952019 9.053620 6.769714 5.947188 6.518298 42 H 3.747932 3.337546 1.087786 2.181460 2.842971 43 H 4.128321 2.789497 1.092717 2.156344 3.474077 16 17 18 19 20 16 C 0.000000 17 C 1.388870 0.000000 18 C 2.434008 1.399435 0.000000 19 C 2.781185 2.384332 1.379391 0.000000 20 C 2.402341 2.741257 2.387794 1.366940 0.000000 21 C 3.575907 4.724902 5.027622 4.295504 3.008658 22 C 4.545570 5.741719 6.165508 5.535956 4.317842 23 C 6.511209 7.738259 8.339664 7.860594 6.698886 24 C 6.618465 7.743746 8.117581 7.471817 6.341806 25 C 7.927357 8.970888 9.227482 8.517597 7.456266 26 C 9.073950 10.162447 10.509252 9.854226 8.774481 27 C 10.299854 11.329511 11.587827 10.888081 9.860208 28 C 10.515374 11.439808 11.532180 10.750432 9.807968 29 C 9.551347 10.402986 10.383489 9.545122 8.654014 30 C 8.219426 9.123926 9.171671 8.354947 7.401061 31 C 11.876445 12.755819 12.788029 11.985352 11.091953 32 H 4.640471 4.713830 4.910416 4.908488 4.773791 33 H 4.003064 5.097289 6.033966 5.987250 5.069904 34 H 1.083517 2.132580 3.401748 3.863095 3.400650 35 H 3.401820 2.146403 1.089845 2.175547 3.390991 36 H 3.971935 4.904071 4.898504 3.934451 2.702802 37 H 7.372898 8.606721 9.286302 8.875765 7.729372 38 H 9.132802 10.292180 10.772146 10.195941 9.070832 39 H 11.197278 12.256082 12.572590 11.906639 10.862371 40 H 9.952704 10.702129 10.544851 9.652297 8.857000 41 H 7.524668 8.352025 8.288774 7.413784 6.509547 42 H 4.049103 5.000563 5.090876 4.175739 2.936404 43 H 4.385864 5.613291 6.100912 5.457455 4.171624 21 22 23 24 25 21 C 0.000000 22 C 1.384009 0.000000 23 C 3.798902 2.429707 0.000000 24 C 3.529139 2.224285 1.400715 0.000000 25 C 4.803285 3.603175 2.549543 1.469590 0.000000 26 C 6.017323 4.726770 3.020279 2.506560 1.401969 27 C 7.216029 5.984784 4.403939 3.776168 2.422201 28 C 7.411046 6.328530 5.212061 4.262990 2.793620 29 C 6.470905 5.547515 4.963337 3.756130 2.422467 30 C 5.105485 4.162909 3.786985 2.477018 1.402690 31 C 8.790561 7.742588 6.616527 5.692878 4.223529 32 H 6.501458 7.733855 9.821345 9.944593 11.277567 33 H 4.635456 5.285716 6.666626 7.257087 8.706921 34 H 3.894398 4.639076 6.311803 6.646426 8.019406 35 H 6.067531 7.170777 9.302175 9.049167 10.103203 36 H 1.084612 2.091451 4.464423 3.868471 4.921182 37 H 4.847702 3.493989 1.082094 2.234584 2.934230 38 H 6.195621 4.838837 2.719238 2.743814 2.166935 39 H 8.151362 6.875351 5.063076 4.654776 3.407538 40 H 6.956573 6.192512 5.909131 4.626394 3.408204 41 H 4.477872 3.773683 4.057857 2.666284 2.149702 42 H 2.690764 3.866221 6.056878 5.867612 7.059516 43 H 2.820288 3.519445 5.223828 5.417835 6.738538 26 27 28 29 30 26 C 0.000000 27 C 1.386673 0.000000 28 C 2.410660 1.401861 0.000000 29 C 2.794168 2.431528 1.402392 0.000000 30 C 2.419944 2.793662 2.410231 1.385907 0.000000 31 C 3.716853 2.450165 1.429910 2.452130 3.717370 32 H 12.420446 13.664198 13.870113 12.863166 11.538514 33 H 9.557621 10.913954 11.474948 10.785161 9.411785 34 H 9.054280 10.334936 10.688381 9.835823 8.483587 35 H 11.389634 12.425667 12.312474 11.138852 9.977722 36 H 6.241243 7.313391 7.305287 6.220460 4.923324 37 H 2.887709 4.217675 5.257584 5.292720 4.303225 38 H 1.085141 2.132303 3.387759 3.879158 3.410151 39 H 2.150584 1.084947 2.158374 3.413009 3.878574 40 H 3.879222 3.412939 2.158776 1.085084 2.150394 41 H 3.398696 3.878253 3.398027 2.148504 1.084676 42 H 8.225134 9.381122 9.523752 8.542438 7.259752 43 H 7.701839 8.964718 9.365569 8.597544 7.274122 31 32 33 34 35 31 C 0.000000 32 H 15.225228 0.000000 33 H 12.896194 4.163883 0.000000 34 H 12.076464 4.921944 3.519330 0.000000 35 H 13.527729 5.488587 6.994822 4.271812 0.000000 36 H 8.621930 6.661818 5.415046 4.527264 5.884723 37 H 6.589041 10.683208 7.295023 7.066190 10.235386 38 H 4.580401 12.427799 9.278624 8.987425 11.684702 39 H 2.670578 14.555096 11.632667 11.166367 13.416886 40 H 2.673297 13.200320 11.419052 10.336767 11.237847 41 H 4.597574 10.783768 8.981386 7.901801 9.073343 42 H 10.847697 4.590765 3.833071 4.505674 6.125217 43 H 10.743200 5.157635 2.779350 4.414071 7.179470 36 37 38 39 40 36 H 0.000000 37 H 5.544088 0.000000 38 H 6.589786 2.231162 0.000000 39 H 8.312634 4.667949 2.458147 0.000000 40 H 6.551052 6.316452 4.964171 4.306403 0.000000 41 H 4.122411 4.783257 4.303146 4.963183 2.484415 42 H 2.691273 7.032129 8.364382 10.294986 8.910548 43 H 3.393586 6.050316 7.616059 9.763144 9.161522 41 42 43 41 H 0.000000 42 H 6.561230 0.000000 43 H 6.802221 1.784660 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): 0.3396933 0.0578717 0.0550353 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 2815.7470484809 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7022169637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000000 0.000002 -0.000011 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3307 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2248 193. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 0.000001646 -0.000001052 2 9 -0.000001654 -0.000000776 -0.000000505 3 9 -0.000001880 -0.000000240 -0.000001354 4 8 0.000000881 0.000003155 0.000000850 5 1 -0.000000460 -0.000000261 0.000000021 6 7 -0.000002350 0.000001569 0.000000108 7 7 -0.000002905 0.000000741 -0.000000578 8 7 0.000002556 0.000001225 0.000001089 9 7 -0.000000194 0.000000249 0.000002041 10 7 0.000001062 -0.000001061 0.000000123 11 6 0.000001627 0.000000395 -0.000000959 12 6 -0.000001097 0.000000319 -0.000000213 13 6 0.000001240 0.000001998 -0.000001452 14 6 -0.000003994 -0.000005213 0.000001233 15 6 -0.000001481 0.000004441 -0.000004284 16 6 -0.000000466 -0.000002236 0.000000439 17 6 0.000000221 0.000002076 0.000002417 18 6 -0.000001635 -0.000000817 -0.000000524 19 6 -0.000002193 -0.000000213 -0.000001009 20 6 0.000001594 -0.000001122 0.000004004 21 6 0.000001536 0.000000608 0.000001312 22 6 0.000000848 -0.000003134 -0.000001193 23 6 0.000000744 -0.000001080 0.000001177 24 6 0.000000976 0.000000787 -0.000002335 25 6 0.000000814 -0.000000428 0.000000075 26 6 0.000000545 -0.000000304 0.000001142 27 6 0.000001445 -0.000001395 -0.000000811 28 6 0.000000716 -0.000000137 0.000000386 29 6 0.000000597 -0.000001173 0.000000057 30 6 0.000000129 0.000000375 0.000000668 31 6 0.000000511 -0.000000820 0.000000392 32 1 -0.000000937 0.000001080 -0.000000314 33 1 0.000000695 0.000000412 -0.000000857 34 1 0.000000402 0.000000224 -0.000000390 35 1 -0.000000558 0.000000166 0.000000183 36 1 -0.000000694 -0.000000097 0.000000218 37 1 0.000001152 -0.000000162 -0.000000238 38 1 0.000001162 -0.000000533 -0.000000081 39 1 0.000001279 -0.000000760 0.000000152 40 1 0.000000134 -0.000000538 0.000000318 41 1 0.000000078 -0.000000492 0.000000320 42 1 -0.000000932 0.000000968 0.000000152 43 1 -0.000000136 0.000000555 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005213 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002728 RMS 0.000000612 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -8.76D-10 DEPred=-5.59D-10 R= 1.57D+00 Trust test= 1.57D+00 RLast= 2.93D-04 DXMaxT set to 3.86D-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 0 Eigenvalues --- 0.00036 0.00266 0.00565 0.00635 0.01092 Eigenvalues --- 0.01331 0.01470 0.01566 0.01646 0.01794 Eigenvalues --- 0.01824 0.01840 0.02017 0.02052 0.02062 Eigenvalues --- 0.02113 0.02125 0.02128 0.02165 0.02166 Eigenvalues --- 0.02179 0.02194 0.02200 0.02214 0.02237 Eigenvalues --- 0.02301 0.02330 0.02376 0.02455 0.02513 Eigenvalues --- 0.02639 0.03711 0.04622 0.05320 0.05499 Eigenvalues --- 0.05666 0.06303 0.06527 0.07230 0.07957 Eigenvalues --- 0.08151 0.08336 0.09553 0.12750 0.13420 Eigenvalues --- 0.15474 0.15808 0.15867 0.15955 0.15984 Eigenvalues --- 0.16001 0.16002 0.16007 0.16076 0.16205 Eigenvalues --- 0.16219 0.16617 0.20022 0.22037 0.22161 Eigenvalues --- 0.22976 0.23230 0.23496 0.23681 0.23958 Eigenvalues --- 0.24016 0.24414 0.24791 0.24939 0.25023 Eigenvalues --- 0.25090 0.25313 0.25751 0.25912 0.26250 Eigenvalues --- 0.27577 0.29142 0.33187 0.33303 0.34332 Eigenvalues --- 0.34474 0.34903 0.35080 0.35263 0.35300 Eigenvalues --- 0.35315 0.35388 0.35447 0.35589 0.35746 Eigenvalues --- 0.35909 0.35968 0.36429 0.39693 0.40215 Eigenvalues --- 0.40696 0.41458 0.41816 0.42094 0.42383 Eigenvalues --- 0.43719 0.44265 0.44727 0.45390 0.45841 Eigenvalues --- 0.46402 0.46505 0.46822 0.48534 0.49114 Eigenvalues --- 0.49519 0.51447 0.52091 0.52360 0.53428 Eigenvalues --- 0.54047 0.54272 0.56082 0.56814 0.58860 Eigenvalues --- 0.60754 0.66661 1.26519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.73151271D-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= 3.60179191D-04 Quartic linear search produced a step of 0.43866. Iteration 1 RMS(Cart)= 0.00007322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36148 -0.00000 -0.00000 -0.00001 -0.00001 3.36147 R2 3.19469 0.00000 -0.00000 0.00000 -0.00000 3.19469 R3 2.54592 0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58797 -0.00000 -0.00000 -0.00001 -0.00001 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66790 -0.00000 0.00000 -0.00001 -0.00001 2.66790 R7 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 -0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 -0.00000 0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54544 0.00000 -0.00000 0.00000 -0.00000 2.54544 R12 2.71808 -0.00000 0.00000 -0.00000 -0.00000 2.71808 R13 2.53339 0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53373 -0.00000 -0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92593 0.00000 0.00000 0.00001 0.00001 2.92594 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 0.00000 -0.00001 0.00001 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 -0.00000 0.00000 -0.00000 2.64042 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.62458 0.00000 0.00000 0.00000 0.00000 2.62458 R26 2.04755 -0.00000 0.00000 -0.00000 0.00000 2.04755 R27 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 -0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 0.00000 2.05951 R30 2.58314 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61540 -0.00000 -0.00000 -0.00000 -0.00000 2.61540 R32 2.04962 -0.00000 0.00000 -0.00000 0.00000 2.04962 R33 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 -0.00000 0.00000 -0.00000 0.00000 2.04486 R35 2.77712 0.00000 -0.00000 0.00000 -0.00000 2.77712 R36 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 0.00000 -0.00000 0.00000 0.00000 2.65070 R38 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R39 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 0.00000 -0.00000 0.00000 -0.00000 2.64913 R41 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 -0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 -0.00000 0.00000 -0.00000 0.00000 2.61898 R45 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 -0.00000 0.00000 2.04974 A1 1.55106 -0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.89927 0.00000 -0.00000 0.00000 -0.00000 1.89927 A3 1.78693 0.00000 -0.00000 0.00000 0.00000 1.78693 A4 1.78426 0.00000 -0.00000 0.00000 0.00000 1.78426 A5 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 0.00000 -0.00000 0.00000 0.00000 2.10804 A7 2.24983 -0.00000 -0.00000 -0.00000 -0.00001 2.24983 A8 1.95651 -0.00000 -0.00000 -0.00000 -0.00000 1.95650 A9 2.01169 -0.00000 0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 0.00000 -0.00000 0.00000 -0.00000 2.15061 A11 2.12085 0.00000 0.00000 0.00000 0.00000 2.12086 A12 1.92522 -0.00000 -0.00000 0.00000 -0.00000 1.92522 A13 2.21908 -0.00000 -0.00000 -0.00000 -0.00000 2.21908 A14 2.13888 0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93162 0.00000 -0.00000 0.00000 0.00000 1.93162 A16 1.88017 0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 -0.00000 -0.00000 -0.00000 -0.00001 1.91777 A18 1.92810 -0.00000 -0.00000 -0.00000 -0.00000 1.92810 A19 1.88893 0.00000 0.00000 -0.00000 0.00000 1.88894 A20 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 0.00000 0.00000 0.00001 0.00001 1.82875 A22 1.95189 -0.00000 -0.00000 0.00000 0.00000 1.95189 A23 1.96043 -0.00000 -0.00000 -0.00000 -0.00001 1.96043 A24 1.90511 -0.00000 -0.00000 -0.00001 -0.00001 1.90509 A25 1.95149 -0.00000 -0.00001 -0.00001 -0.00002 1.95147 A26 1.86703 0.00000 0.00002 0.00001 0.00003 1.86707 A27 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08515 A28 2.12152 -0.00000 -0.00000 -0.00000 -0.00000 2.12152 A29 2.07148 0.00000 -0.00000 0.00001 0.00000 2.07149 A30 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A31 2.13205 0.00000 -0.00000 0.00000 0.00000 2.13205 A32 2.07155 0.00000 0.00000 -0.00000 0.00000 2.07155 A33 2.06822 -0.00000 -0.00000 -0.00000 -0.00000 2.06822 A34 2.09137 -0.00000 -0.00000 -0.00000 -0.00000 2.09137 A35 2.12236 0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 A37 2.07022 0.00000 0.00000 0.00000 0.00001 2.07022 A38 2.14873 -0.00000 -0.00000 -0.00000 -0.00000 2.14873 A39 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A40 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 A41 2.10255 -0.00000 0.00000 -0.00000 0.00000 2.10255 A42 2.11944 -0.00000 -0.00000 -0.00000 -0.00001 2.11943 A43 2.22334 -0.00000 -0.00000 -0.00000 -0.00000 2.22334 A44 2.04774 0.00000 0.00000 0.00000 0.00000 2.04775 A45 2.01210 0.00000 -0.00000 -0.00000 -0.00000 2.01209 A46 1.96708 0.00000 0.00000 0.00000 0.00000 1.96708 A47 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A48 2.11970 -0.00000 -0.00000 -0.00000 -0.00001 2.11970 A49 1.94895 -0.00000 0.00000 -0.00000 -0.00000 1.94894 A50 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A51 2.23156 0.00000 -0.00000 0.00000 0.00000 2.23156 A52 2.00110 0.00000 -0.00000 0.00000 0.00000 2.00110 A53 2.09524 -0.00000 -0.00000 -0.00000 -0.00000 2.09524 A54 2.18674 -0.00000 0.00000 -0.00000 0.00000 2.18674 A55 2.12188 -0.00000 -0.00000 -0.00000 -0.00000 2.12188 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08168 -0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10470 0.00000 -0.00000 0.00000 0.00000 2.10470 A59 2.10629 -0.00000 0.00000 -0.00000 0.00000 2.10629 A60 2.07212 0.00000 -0.00000 0.00000 -0.00000 2.07212 A61 2.08825 -0.00000 0.00000 0.00000 0.00000 2.08825 A62 2.10231 -0.00000 -0.00000 0.00000 -0.00000 2.10231 A63 2.09262 0.00000 0.00000 -0.00000 0.00000 2.09262 A64 2.09865 0.00000 0.00000 -0.00000 0.00000 2.09865 A65 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A66 2.09333 -0.00000 -0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 0.00000 -0.00000 0.00000 0.00000 2.08793 A68 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A69 2.10295 -0.00000 -0.00000 -0.00000 -0.00000 2.10295 A70 2.10514 -0.00000 -0.00000 -0.00000 -0.00000 2.10514 A71 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 0.00000 -0.00000 -0.00000 -0.00000 2.10038 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00679 -0.00000 0.00000 0.00000 0.00000 -0.00679 D2 3.07904 -0.00000 0.00000 -0.00000 0.00000 3.07904 D3 -0.00040 0.00000 -0.00000 0.00000 -0.00000 -0.00040 D4 3.12413 0.00000 0.00000 0.00000 0.00000 3.12413 D5 -2.87966 -0.00000 -0.00001 0.00004 0.00003 -2.87963 D6 -0.81812 -0.00000 -0.00002 0.00003 0.00002 -0.81810 D7 1.28148 0.00000 0.00000 0.00005 0.00005 1.28154 D8 0.00391 -0.00000 -0.00000 -0.00000 -0.00001 0.00390 D9 3.13681 -0.00000 -0.00000 0.00000 -0.00000 3.13681 D10 -0.01167 0.00000 0.00001 -0.00001 -0.00000 -0.01168 D11 3.12934 0.00000 -0.00000 0.00001 0.00001 3.12935 D12 -0.01232 -0.00000 0.00000 -0.00001 -0.00001 -0.01233 D13 -3.02424 -0.00000 0.00001 0.00002 0.00003 -3.02422 D14 0.00520 0.00000 -0.00000 0.00001 0.00001 0.00521 D15 -3.12787 0.00000 -0.00000 0.00001 0.00001 -3.12786 D16 0.01592 0.00000 -0.00001 0.00001 0.00001 0.01593 D17 -3.12512 0.00000 0.00000 -0.00000 -0.00000 -3.12512 D18 3.01427 -0.00000 -0.00001 -0.00002 -0.00003 3.01424 D19 -0.12678 -0.00000 -0.00000 -0.00004 -0.00004 -0.12682 D20 1.74613 -0.00000 0.00000 -0.00002 -0.00002 1.74611 D21 -0.36343 -0.00000 0.00001 -0.00002 -0.00002 -0.36344 D22 -2.45192 -0.00000 0.00001 -0.00002 -0.00002 -2.45194 D23 -1.23849 0.00000 0.00001 0.00002 0.00003 -1.23846 D24 2.93514 0.00000 0.00001 0.00002 0.00003 2.93517 D25 0.84665 0.00000 0.00001 0.00002 0.00003 0.84668 D26 0.01234 0.00000 -0.00000 -0.00000 -0.00000 0.01234 D27 -3.07621 0.00000 -0.00000 -0.00000 -0.00000 -3.07622 D28 -0.01292 -0.00000 -0.00000 0.00000 0.00000 -0.01292 D29 -3.13957 -0.00000 -0.00000 -0.00000 -0.00000 -3.13958 D30 1.20775 0.00000 -0.00000 -0.00000 -0.00000 1.20775 D31 -0.88532 0.00000 0.00000 -0.00000 0.00000 -0.88532 D32 -2.94753 -0.00000 -0.00001 -0.00001 -0.00002 -2.94755 D33 -2.99458 0.00000 -0.00000 0.00001 0.00000 -2.99458 D34 1.19554 0.00000 0.00000 0.00000 0.00001 1.19554 D35 -0.86668 -0.00000 -0.00001 0.00000 -0.00001 -0.86669 D36 -0.89467 0.00000 -0.00000 0.00000 0.00000 -0.89467 D37 -2.98773 0.00000 0.00000 0.00000 0.00000 -2.98773 D38 1.23323 -0.00000 -0.00001 -0.00000 -0.00001 1.23322 D39 -0.08487 -0.00000 -0.00002 -0.00001 -0.00003 -0.08490 D40 -3.11745 -0.00000 -0.00002 -0.00001 -0.00003 -3.11747 D41 1.93053 0.00000 -0.00002 -0.00001 -0.00003 1.93050 D42 -1.10205 0.00000 -0.00002 -0.00000 -0.00002 -1.10207 D43 -2.23820 -0.00000 -0.00002 -0.00002 -0.00004 -2.23824 D44 1.01241 -0.00000 -0.00002 -0.00002 -0.00004 1.01237 D45 0.12995 -0.00000 0.00004 -0.00004 -0.00000 0.12994 D46 -3.01026 -0.00000 0.00002 -0.00004 -0.00002 -3.01028 D47 -1.92040 -0.00000 0.00005 -0.00004 0.00001 -1.92039 D48 1.22258 -0.00000 0.00003 -0.00004 -0.00001 1.22257 D49 2.27799 0.00000 0.00005 -0.00003 0.00002 2.27800 D50 -0.86222 0.00000 0.00003 -0.00003 0.00000 -0.86222 D51 -3.06245 0.00000 -0.00000 0.00001 0.00000 -3.06245 D52 0.00814 -0.00000 0.00000 -0.00001 -0.00001 0.00813 D53 -0.02674 -0.00000 -0.00001 0.00000 -0.00000 -0.02674 D54 3.04385 -0.00000 -0.00000 -0.00001 -0.00001 3.04384 D55 0.02529 0.00000 -0.00000 0.00001 0.00001 0.02529 D56 3.11093 -0.00000 0.00001 -0.00001 -0.00001 3.11092 D57 -3.00812 0.00000 0.00000 0.00001 0.00001 -3.00811 D58 0.07752 -0.00000 0.00001 -0.00001 -0.00000 0.07752 D59 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D60 -0.05681 0.00000 0.00000 0.00001 0.00001 -0.05680 D61 0.06502 0.00000 -0.00001 0.00001 0.00001 0.06503 D62 -3.12988 0.00000 -0.00000 0.00002 0.00002 -3.12986 D63 -3.10544 -0.00000 0.00000 -0.00001 -0.00000 -3.10545 D64 0.09123 -0.00000 -0.00000 -0.00001 -0.00001 0.09123 D65 0.09015 -0.00000 -0.00000 -0.00001 -0.00002 0.09014 D66 -2.99635 -0.00000 -0.00001 -0.00002 -0.00002 -2.99638 D67 -0.03925 0.00000 0.00000 0.00001 0.00001 -0.03923 D68 3.04461 0.00000 0.00001 0.00001 0.00002 3.04463 D69 3.04017 -0.00000 -0.00000 -0.00001 -0.00001 3.04016 D70 -0.04412 0.00000 -0.00001 0.00000 -0.00000 -0.04412 D71 0.07177 -0.00000 -0.00003 -0.00000 -0.00003 0.07174 D72 -3.13014 -0.00000 -0.00003 -0.00000 -0.00003 -3.13016 D73 -3.07118 -0.00000 -0.00001 -0.00000 -0.00002 -3.07120 D74 0.01010 -0.00000 -0.00001 -0.00001 -0.00001 0.01008 D75 0.00763 -0.00000 0.00000 -0.00000 0.00000 0.00763 D76 3.13338 0.00000 0.00000 0.00000 0.00001 3.13339 D77 -3.11533 -0.00000 -0.00000 -0.00000 -0.00001 -3.11534 D78 0.01042 0.00000 -0.00000 0.00000 -0.00000 0.01042 D79 -2.98297 -0.00000 -0.00002 -0.00001 -0.00003 -2.98299 D80 0.15644 -0.00000 -0.00002 -0.00001 -0.00003 0.15641 D81 0.17526 -0.00000 -0.00002 -0.00002 -0.00003 0.17523 D82 -2.96852 -0.00000 -0.00002 -0.00002 -0.00003 -2.96855 D83 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D84 0.01652 -0.00000 -0.00000 -0.00000 -0.00000 0.01651 D85 0.00551 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D86 -3.12289 -0.00000 -0.00000 -0.00000 -0.00001 -3.12289 D87 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D88 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D89 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D90 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D91 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D92 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 D93 3.12662 0.00000 0.00000 0.00000 0.00000 3.12662 D94 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D95 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D98 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D99 0.00221 -0.00000 -0.00000 -0.00000 -0.00000 0.00221 D100 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D103 0.00133 -0.00000 -0.00000 -0.00000 -0.00000 0.00133 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13858 0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D106 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.919388D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184240 5.327230 7.763818 2 9 0 -0.091402 7.406059 1.287018 3 9 0 2.995973 10.136865 4.854850 4 8 0 2.694698 5.903270 5.077572 5 1 0 1.744186 5.734003 5.026033 6 7 0 4.827288 6.201727 1.541824 7 7 0 4.811217 8.212004 2.581668 8 7 0 4.681038 7.209704 3.478865 9 7 0 1.877090 7.709030 8.781199 10 7 0 -0.081562 9.166808 15.977786 11 6 0 4.898714 7.555515 1.439709 12 6 0 4.681006 6.023260 2.841106 13 6 0 4.408654 7.491364 4.862812 14 6 0 2.904688 7.295974 5.174697 15 6 0 2.055851 8.086994 4.125287 16 6 0 1.302543 7.385085 3.180743 17 6 0 0.628403 8.093809 2.194738 18 6 0 0.631339 9.492931 2.165424 19 6 0 1.414150 10.162308 3.082954 20 6 0 2.130083 9.476734 4.024210 21 6 0 2.547620 7.824875 6.503960 22 6 0 2.193549 7.100909 7.629119 23 6 0 1.759299 5.486589 9.392316 24 6 0 1.643086 6.831176 9.767266 25 6 0 1.278232 7.310285 11.107799 26 6 0 1.209970 6.440175 12.204963 27 6 0 0.859664 6.913611 13.460353 28 6 0 0.573823 8.275103 13.633121 29 6 0 0.643523 9.155290 12.543574 30 6 0 0.994256 8.671365 11.293158 31 6 0 0.212481 8.767248 14.926129 32 1 0 5.026366 8.072742 0.498696 33 1 0 4.572928 5.083795 3.362000 34 1 0 1.278006 6.302230 3.151901 35 1 0 -0.021929 10.001521 1.456664 36 1 0 2.557707 8.902046 6.630396 37 1 0 1.596123 4.609779 10.005101 38 1 0 1.441862 5.386234 12.091091 39 1 0 0.809790 6.238696 14.308358 40 1 0 0.421552 10.208093 12.684082 41 1 0 1.051110 9.341738 10.442342 42 1 0 4.706946 8.519362 5.056516 43 1 0 4.980835 6.812460 5.499781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172797 0.000000 3 F 5.679224 5.451478 0.000000 4 O 2.794335 4.938525 4.250141 0.000000 5 H 2.802602 4.488361 4.580553 0.966841 0.000000 6 N 6.816426 5.070390 5.460327 4.139871 4.675896 7 N 6.486726 5.134329 3.488203 4.004927 4.639191 8 N 5.304577 5.255372 3.647061 2.864992 3.632702 9 N 2.608136 7.754321 4.749999 4.200727 4.244957 10 N 9.345880 14.795911 11.581534 11.712086 11.621462 11 C 7.233808 4.994688 4.684760 4.563074 5.111817 12 C 5.563397 5.206073 4.880190 2.993592 3.671850 13 C 4.248215 5.748398 2.999068 2.346446 3.195990 14 C 3.331448 4.909452 2.860297 1.411790 1.951568 15 C 4.568555 3.623553 2.370245 2.466500 2.538710 16 C 5.100660 2.351535 3.639042 2.780617 2.515197 17 C 6.410089 1.347247 4.105565 4.168785 3.850959 18 C 7.148887 2.376760 3.638565 5.061988 4.852943 19 C 6.773588 3.617870 2.375379 4.874188 4.847098 20 C 5.586232 4.088387 1.369489 3.768024 3.893662 21 C 2.820908 5.861427 2.875044 2.397661 2.683564 22 C 1.778811 6.748064 4.190164 2.862846 2.974292 23 C 1.690555 8.532603 6.613851 4.434593 4.373313 24 C 2.562909 8.674880 6.073690 4.894909 4.867576 25 C 3.991938 9.916290 7.073864 6.352142 6.299973 26 C 4.680984 11.037573 8.418995 7.300163 7.233332 27 C 6.059836 12.220356 9.434397 8.640553 8.562219 28 C 6.762552 12.394515 9.294676 9.128040 9.050353 29 C 6.314580 11.415339 8.100245 8.397865 8.332471 30 C 5.005551 10.144086 6.899736 7.013370 6.961849 31 C 8.186590 13.710234 10.538232 10.552623 10.467023 32 H 8.270279 5.220869 5.230601 5.577579 6.061286 33 H 5.014089 5.608426 5.499901 2.672541 3.345678 34 H 4.800174 2.563494 4.533858 2.423715 2.013102 35 H 8.154530 2.601928 4.546836 6.106283 5.837060 36 H 3.768744 6.148775 2.206675 3.379746 3.643115 37 H 2.425690 9.309774 7.683316 5.211577 5.106557 38 H 4.390888 11.097683 8.794710 7.143274 7.080069 39 H 6.749139 13.104586 10.456764 9.427237 9.342877 40 H 7.151146 11.747662 8.241940 9.030930 8.967304 41 H 4.957292 9.427202 5.969487 6.580669 6.544654 42 H 4.887048 6.202637 2.363137 3.300534 4.066583 43 H 3.892649 6.620221 3.925211 2.496259 3.444329 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351486 0.000000 9 N 7.961418 6.877228 6.018820 0.000000 10 N 15.533368 14.293597 13.517975 7.599493 0.000000 11 C 1.359511 1.320115 2.079693 7.940482 15.451702 12 C 1.319615 2.207910 1.346991 6.781479 14.322580 13 C 3.587112 2.425901 1.438344 4.670113 12.104206 14 C 4.253414 3.346306 2.457378 3.772722 11.363294 15 C 4.231947 3.160764 2.842377 4.674648 12.091992 16 C 4.063277 3.654241 3.396155 5.639162 12.994406 17 C 4.651549 4.202335 4.342175 6.714815 13.842969 18 C 5.369068 4.391516 4.830975 6.964386 13.834592 19 C 5.450761 3.949055 4.421219 6.221164 13.019403 20 C 4.915570 3.296809 3.456039 5.081115 12.160403 21 C 5.696866 4.545119 3.752480 2.376731 9.923042 22 C 6.693301 5.793400 4.839840 1.340613 8.896308 23 C 8.458972 7.945252 6.817228 2.307940 7.765384 24 C 8.842695 7.973491 6.994028 1.340789 6.855665 25 C 10.263167 9.273079 8.354032 2.435303 5.386324 26 C 11.262521 10.426704 9.422594 3.711765 4.830815 27 C 12.581739 11.646733 10.692085 4.854104 3.507174 28 C 12.984233 11.836135 11.005145 5.055699 2.592705 29 C 12.135317 10.839697 10.112160 4.215308 3.509942 30 C 10.764746 9.522093 8.763104 2.831152 4.832038 31 C 14.388119 13.184930 12.386840 6.453752 1.162795 32 H 2.151382 2.098680 3.121777 8.868488 16.336773 33 H 2.151166 3.232862 2.131862 6.597508 14.053232 34 H 3.898699 4.056598 3.537096 5.833266 13.212023 35 H 6.161217 5.275159 5.831075 7.906364 14.545215 36 H 6.191630 4.684726 4.159892 2.551956 9.716458 37 H 9.197923 8.855520 7.672554 3.343986 7.697669 38 H 11.109148 10.476958 9.380178 4.066963 5.632047 39 H 13.383798 12.546738 11.541548 5.818118 3.486450 40 H 12.633740 11.194298 10.576842 4.857613 3.490829 41 H 10.165550 8.786631 8.137073 2.471310 5.652848 42 H 4.211766 2.496040 2.050575 4.747419 11.942493 43 H 4.007742 3.240814 2.081293 4.604865 11.872633 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458598 2.513324 0.000000 14 C 4.241890 3.196990 1.548342 0.000000 15 C 3.946728 3.577647 2.536612 1.564448 0.000000 16 C 3.999086 3.658406 3.533918 2.559426 1.397252 17 C 4.369827 4.596581 4.666033 3.833819 2.400974 18 C 4.742439 5.375404 5.054728 4.364683 2.801242 19 C 4.651646 5.278499 4.389634 3.848761 2.409391 20 C 4.246887 4.453474 3.136373 2.584444 1.395387 21 C 5.589886 4.605827 2.503606 1.474508 2.443077 22 C 6.770035 5.502166 3.565334 2.562803 3.642550 23 C 8.796609 7.193242 5.617350 4.730127 5.881467 24 C 8.970618 7.606141 5.669029 4.785329 5.794772 25 C 10.326664 9.031806 6.988005 6.152014 7.068483 26 C 11.434225 9.995184 8.077361 7.282108 8.289071 27 C 12.697316 11.320944 9.319166 8.542858 9.484258 28 C 12.957692 11.764664 9.604088 8.828169 9.624484 29 C 11.998406 10.965799 8.714297 7.929078 8.602528 30 C 10.657409 9.593840 7.375627 6.555686 7.269584 31 C 14.328733 13.173646 10.977527 10.222674 10.978112 32 H 1.081353 3.131539 4.445793 5.193252 4.687891 33 H 3.148133 1.079632 2.841797 3.310986 3.992179 34 H 4.196648 3.428531 3.760614 2.779447 2.176674 35 H 5.495085 6.313544 6.126401 5.450581 3.886403 36 H 5.851212 5.211000 2.922393 2.195205 2.681742 37 H 9.641080 7.926995 6.531234 5.679859 6.846503 38 H 11.406469 9.821408 8.092061 7.322805 8.433571 39 H 13.566703 12.104982 10.185251 9.430281 10.424194 40 H 12.390200 11.512599 9.189661 8.428361 8.967885 41 H 9.951987 9.053575 6.769649 5.947183 6.518364 42 H 3.747942 3.337550 1.087786 2.181463 2.842962 43 H 4.128324 2.789495 1.092718 2.156352 3.474076 16 17 18 19 20 16 C 0.000000 17 C 1.388870 0.000000 18 C 2.434010 1.399433 0.000000 19 C 2.781184 2.384327 1.379391 0.000000 20 C 2.402343 2.741258 2.387798 1.366943 0.000000 21 C 3.575947 4.724946 5.027667 4.295535 3.008676 22 C 4.545624 5.741780 6.165568 5.535995 4.317863 23 C 6.511264 7.738324 8.339727 7.860631 6.698903 24 C 6.618540 7.743837 8.117671 7.471872 6.341832 25 C 7.927446 8.971001 9.227594 8.517667 7.456299 26 C 9.074027 10.162545 10.509352 9.854288 8.774509 27 C 10.299942 11.329626 11.587944 10.888154 9.860241 28 C 10.515482 11.439950 11.532323 10.750521 9.808008 29 C 9.551467 10.403142 10.383648 9.545222 8.654059 30 C 8.219539 9.124071 9.171816 8.355038 7.401103 31 C 11.876560 12.755972 12.788184 11.985449 11.091997 32 H 4.640378 4.713713 4.910314 4.908440 4.773773 33 H 4.003025 5.097251 6.033938 5.987240 5.069905 34 H 1.083517 2.132580 3.401748 3.863093 3.400652 35 H 3.401825 2.146404 1.089845 2.175545 3.390995 36 H 3.971990 4.904133 4.898572 3.934504 2.702838 37 H 7.372949 8.606784 9.286362 8.875799 7.729388 38 H 9.132858 10.292253 10.772222 10.195988 9.070854 39 H 11.197358 12.256188 12.572698 11.906707 10.862401 40 H 9.952837 10.702305 10.545029 9.652409 8.857051 41 H 7.524793 8.352184 8.288934 7.413886 6.509594 42 H 4.049082 5.000539 5.090857 4.175730 2.936400 43 H 4.385849 5.613273 6.100900 5.457451 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384008 0.000000 23 C 3.798900 2.429705 0.000000 24 C 3.529135 2.224284 1.400717 0.000000 25 C 4.803279 3.603174 2.549545 1.469590 0.000000 26 C 6.017320 4.726769 3.020276 2.506559 1.401970 27 C 7.216024 5.984782 4.403937 3.776167 2.422201 28 C 7.411040 6.328529 5.212062 4.262990 2.793620 29 C 6.470899 5.547515 4.963341 3.756131 2.422467 30 C 5.105478 4.162909 3.786990 2.477019 1.402690 31 C 8.790556 7.742588 6.616529 5.692879 4.223530 32 H 6.501447 7.733838 9.821324 9.944570 11.277541 33 H 4.635440 5.285688 6.666593 7.257048 8.706876 34 H 3.894441 4.639137 6.311870 6.646512 8.019507 35 H 6.067583 7.170850 9.302256 9.049280 10.103345 36 H 1.084613 2.091448 4.464416 3.868461 4.921169 37 H 4.847699 3.493987 1.082094 2.234587 2.934235 38 H 6.195620 4.838836 2.719232 2.743813 2.166935 39 H 8.151359 6.875349 5.063072 4.654775 3.407538 40 H 6.956566 6.192512 5.909136 4.626395 3.408204 41 H 4.477864 3.773685 4.057864 2.666287 2.149702 42 H 2.690742 3.866195 6.056856 5.867570 7.059460 43 H 2.820265 3.519410 5.223798 5.417781 6.738470 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401861 0.000000 29 C 2.794167 2.431528 1.402391 0.000000 30 C 2.419944 2.793662 2.410231 1.385907 0.000000 31 C 3.716853 2.450166 1.429911 2.452130 3.717370 32 H 12.420420 13.664170 13.870084 12.863138 11.538487 33 H 9.557575 10.913903 11.474895 10.785110 9.411738 34 H 9.054369 10.335037 10.688502 9.835957 8.483713 35 H 11.389762 12.425817 12.312657 11.139053 9.977903 36 H 6.241234 7.313381 7.305273 6.220443 4.923306 37 H 2.887707 4.217675 5.257587 5.292727 4.303234 38 H 1.085141 2.132302 3.387759 3.879158 3.410152 39 H 2.150583 1.084947 2.158374 3.413009 3.878574 40 H 3.879222 3.412939 2.158776 1.085084 2.150393 41 H 3.398697 3.878253 3.398027 2.148504 1.084676 42 H 8.225093 9.381071 9.523682 8.542356 7.259674 43 H 7.701785 8.964652 9.365485 8.597451 7.274033 31 32 33 34 35 31 C 0.000000 32 H 15.225198 0.000000 33 H 12.896139 4.163883 0.000000 34 H 12.076593 4.921831 3.519267 0.000000 35 H 13.527928 5.488459 6.994787 4.271816 0.000000 36 H 8.621917 6.661814 5.415031 4.527318 5.884799 37 H 6.589046 10.683185 7.294988 7.066254 10.235465 38 H 4.580401 12.427776 9.278581 8.987492 11.684801 39 H 2.670579 14.555068 11.632616 11.166459 13.417028 40 H 2.673297 13.200291 11.419000 10.336912 11.238072 41 H 4.597574 10.783743 8.981343 7.901938 9.073540 42 H 10.847623 4.590776 3.833075 4.505648 6.125193 43 H 10.743111 5.157639 2.779348 4.414048 7.179453 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589782 2.231150 0.000000 39 H 8.312626 4.667945 2.458146 0.000000 40 H 6.551033 6.316461 4.964171 4.306404 0.000000 41 H 4.122390 4.783269 4.303147 4.963183 2.484414 42 H 2.691240 7.032109 8.364359 10.294943 8.910453 43 H 3.393554 6.050289 7.616024 9.763086 9.161418 41 42 43 41 H 0.000000 42 H 6.561140 0.000000 43 H 6.802124 1.784661 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): 0.3396998 0.0578713 0.0550351 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 2815.7481350094 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7033033099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000010 -0.000015 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3027 2932. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2870 2048. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000690 -0.000000023 -0.000001075 2 9 -0.000001116 -0.000000304 0.000000278 3 9 -0.000000595 0.000000970 0.000000790 4 8 -0.000000830 0.000001328 -0.000000187 5 1 0.000001175 -0.000000028 0.000000260 6 7 -0.000001891 0.000000859 0.000000802 7 7 -0.000001624 0.000001042 -0.000000551 8 7 0.000000414 0.000001708 0.000000897 9 7 -0.000000284 -0.000000004 0.000001121 10 7 0.000000735 -0.000000831 0.000000785 11 6 0.000000674 0.000000586 -0.000000607 12 6 -0.000000072 -0.000000061 -0.000001636 13 6 0.000000805 0.000000955 -0.000001466 14 6 -0.000000873 -0.000003027 0.000001303 15 6 -0.000001088 0.000003886 -0.000002072 16 6 -0.000000495 -0.000001123 -0.000000014 17 6 -0.000000562 -0.000000450 0.000000569 18 6 -0.000001981 0.000000454 0.000000005 19 6 -0.000000723 -0.000000182 0.000000419 20 6 -0.000000835 -0.000001813 0.000000251 21 6 0.000000258 0.000001407 0.000000355 22 6 0.000001004 -0.000001186 -0.000000730 23 6 0.000000758 -0.000000571 0.000001441 24 6 0.000000957 0.000000374 -0.000001794 25 6 0.000000578 -0.000000820 0.000000469 26 6 0.000000741 -0.000000538 0.000000617 27 6 0.000001249 -0.000001479 -0.000000091 28 6 0.000000425 -0.000000002 0.000001159 29 6 0.000000525 -0.000000788 -0.000000239 30 6 0.000000284 0.000000246 0.000000612 31 6 0.000001086 -0.000001293 -0.000000724 32 1 -0.000001009 0.000001116 -0.000000096 33 1 0.000000434 0.000000774 -0.000000709 34 1 0.000000216 0.000000248 0.000000092 35 1 -0.000000679 -0.000000251 0.000000195 36 1 -0.000000794 -0.000000086 -0.000000126 37 1 0.000001088 -0.000000077 -0.000000266 38 1 0.000001140 -0.000000230 -0.000000012 39 1 0.000001293 -0.000000576 0.000000030 40 1 0.000000187 -0.000000745 0.000000338 41 1 0.000000085 -0.000000607 0.000000286 42 1 -0.000000821 0.000000444 -0.000000365 43 1 -0.000000527 0.000000696 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003886 RMS 0.000000938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001701 RMS 0.000000359 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -4.77D-10 DEPred=-3.92D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.73D-04 DXMaxT set to 3.86D-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 0 Eigenvalues --- 0.00040 0.00285 0.00565 0.00659 0.01065 Eigenvalues --- 0.01329 0.01447 0.01558 0.01601 0.01793 Eigenvalues --- 0.01825 0.01840 0.02016 0.02049 0.02062 Eigenvalues --- 0.02082 0.02123 0.02126 0.02128 0.02165 Eigenvalues --- 0.02166 0.02194 0.02199 0.02200 0.02278 Eigenvalues --- 0.02292 0.02330 0.02372 0.02455 0.02515 Eigenvalues --- 0.02562 0.03635 0.04633 0.05349 0.05470 Eigenvalues --- 0.05687 0.06301 0.06540 0.07288 0.07555 Eigenvalues --- 0.08099 0.08336 0.09422 0.12888 0.13236 Eigenvalues --- 0.15517 0.15775 0.15873 0.15911 0.15972 Eigenvalues --- 0.16001 0.16004 0.16008 0.16129 0.16134 Eigenvalues --- 0.16205 0.16411 0.19634 0.21357 0.22048 Eigenvalues --- 0.22968 0.23268 0.23329 0.23674 0.23947 Eigenvalues --- 0.24014 0.24395 0.24812 0.24924 0.25029 Eigenvalues --- 0.25094 0.25217 0.25660 0.25895 0.26583 Eigenvalues --- 0.27223 0.29254 0.33018 0.33314 0.34331 Eigenvalues --- 0.34445 0.34904 0.35046 0.35263 0.35295 Eigenvalues --- 0.35314 0.35386 0.35453 0.35589 0.35743 Eigenvalues --- 0.35907 0.35972 0.36464 0.39371 0.39891 Eigenvalues --- 0.40770 0.41284 0.41624 0.41992 0.42355 Eigenvalues --- 0.43753 0.44385 0.44738 0.45372 0.45843 Eigenvalues --- 0.46399 0.46514 0.46793 0.48469 0.49116 Eigenvalues --- 0.49744 0.51405 0.52147 0.52359 0.53529 Eigenvalues --- 0.54051 0.54275 0.56167 0.56617 0.59815 Eigenvalues --- 0.62495 0.67376 1.26791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.15658613D-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= 4.04484738D-04 Quartic linear search produced a step of 0.37955. Iteration 1 RMS(Cart)= 0.00012735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 -0.00000 0.00000 -0.00000 3.36146 R2 3.19469 0.00000 -0.00000 0.00000 0.00000 3.19469 R3 2.54593 0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 -0.00000 0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 0.00000 0.00000 0.00000 1.82707 R6 2.66790 -0.00000 -0.00000 0.00000 -0.00000 2.66790 R7 2.56910 0.00000 -0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 0.00000 -0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 -0.00000 0.00000 2.49466 R11 2.54544 0.00000 -0.00000 0.00000 0.00000 2.54545 R12 2.71808 -0.00000 -0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 -0.00000 -0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92594 0.00000 0.00000 0.00000 0.00001 2.92595 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 0.00000 -0.00000 0.00000 0.00000 2.78642 R23 2.64042 0.00000 -0.00000 -0.00000 -0.00000 2.64042 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.62458 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 0.00000 -0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 0.00000 -0.00000 0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 0.00000 -0.00000 0.00000 2.58315 R31 2.61540 -0.00000 -0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 -0.00000 0.00000 -0.00000 -0.00000 2.04486 R35 2.77712 0.00000 -0.00000 0.00000 0.00000 2.77712 R36 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R39 2.05062 -0.00000 0.00000 -0.00000 0.00000 2.05062 R40 2.64913 0.00000 -0.00000 0.00000 0.00000 2.64913 R41 2.05025 -0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65013 0.00000 -0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 -0.00000 0.00000 -0.00000 0.00000 2.70214 R44 2.61898 -0.00000 0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 -0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 0.00000 -0.00000 -0.00001 -0.00001 1.89927 A3 1.78693 0.00000 0.00000 0.00000 0.00000 1.78693 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 -0.00000 -0.00000 0.00000 0.00000 1.91657 A6 2.10804 0.00000 0.00000 -0.00000 -0.00000 2.10804 A7 2.24983 -0.00000 -0.00000 -0.00000 -0.00000 2.24983 A8 1.95650 -0.00000 -0.00000 0.00000 -0.00000 1.95650 A9 2.01169 0.00000 -0.00000 0.00000 0.00000 2.01169 A10 2.15061 0.00000 -0.00000 0.00000 0.00000 2.15061 A11 2.12086 -0.00000 0.00000 -0.00000 -0.00000 2.12086 A12 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 -0.00000 -0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93162 -0.00000 0.00000 -0.00000 -0.00000 1.93162 A16 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 0.00000 -0.00000 0.00000 -0.00000 1.91777 A18 1.92810 -0.00000 -0.00000 -0.00000 -0.00001 1.92809 A19 1.88894 -0.00000 0.00000 -0.00000 0.00000 1.88894 A20 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.96043 -0.00000 -0.00000 -0.00000 -0.00001 1.96042 A24 1.90509 -0.00000 -0.00000 -0.00001 -0.00001 1.90508 A25 1.95147 -0.00000 -0.00001 -0.00001 -0.00002 1.95145 A26 1.86707 0.00000 0.00001 0.00003 0.00004 1.86711 A27 2.08515 -0.00000 -0.00000 -0.00000 -0.00000 2.08515 A28 2.12152 0.00000 -0.00000 0.00000 0.00000 2.12152 A29 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A30 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A31 2.13205 -0.00000 0.00000 -0.00001 -0.00001 2.13204 A32 2.07155 0.00000 0.00000 0.00001 0.00001 2.07156 A33 2.06822 0.00000 -0.00000 0.00000 -0.00000 2.06822 A34 2.09137 0.00000 -0.00000 -0.00000 -0.00000 2.09137 A35 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 A37 2.07022 0.00000 0.00000 0.00000 0.00001 2.07023 A38 2.14873 0.00000 -0.00000 0.00000 -0.00000 2.14873 A39 2.10816 0.00000 0.00000 0.00000 0.00001 2.10817 A40 2.05983 0.00000 0.00000 0.00000 0.00000 2.05984 A41 2.10255 -0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11943 -0.00000 -0.00000 -0.00000 -0.00001 2.11943 A43 2.22334 -0.00000 -0.00000 -0.00001 -0.00001 2.22333 A44 2.04775 0.00000 0.00000 0.00000 0.00001 2.04775 A45 2.01209 0.00000 -0.00000 0.00000 0.00000 2.01210 A46 1.96708 0.00000 0.00000 -0.00000 0.00000 1.96708 A47 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 A48 2.11970 -0.00000 -0.00000 0.00000 0.00000 2.11970 A49 1.94894 -0.00000 -0.00000 0.00000 -0.00000 1.94894 A50 2.10253 0.00000 0.00000 -0.00000 -0.00000 2.10253 A51 2.23156 0.00000 0.00000 0.00000 0.00000 2.23156 A52 2.00110 0.00000 0.00000 0.00000 0.00000 2.00110 A53 2.09524 0.00000 -0.00000 -0.00000 -0.00000 2.09524 A54 2.18674 -0.00000 0.00000 0.00000 0.00000 2.18674 A55 2.12188 0.00000 -0.00000 0.00000 0.00000 2.12188 A56 2.07962 -0.00000 0.00000 -0.00000 0.00000 2.07962 A57 2.08168 -0.00000 -0.00000 -0.00000 -0.00000 2.08168 A58 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A59 2.10629 -0.00000 0.00000 0.00000 0.00000 2.10629 A60 2.07212 -0.00000 -0.00000 -0.00000 -0.00000 2.07212 A61 2.08825 -0.00000 0.00000 0.00000 0.00000 2.08825 A62 2.10231 0.00000 -0.00000 0.00000 -0.00000 2.10231 A63 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A64 2.09865 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A65 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A66 2.09333 0.00000 -0.00000 0.00000 0.00000 2.09333 A67 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A68 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 -0.00000 -0.00000 -0.00000 -0.00000 2.10295 A70 2.10514 0.00000 -0.00000 0.00000 0.00000 2.10514 A71 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A72 2.10038 0.00000 -0.00000 0.00000 0.00000 2.10038 A73 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D1 -0.00679 -0.00000 0.00000 -0.00001 -0.00001 -0.00679 D2 3.07904 -0.00000 0.00000 -0.00001 -0.00001 3.07903 D3 -0.00040 0.00000 -0.00000 0.00000 0.00000 -0.00040 D4 3.12413 0.00000 0.00000 0.00001 0.00001 3.12414 D5 -2.87963 -0.00000 0.00001 -0.00008 -0.00007 -2.87970 D6 -0.81810 -0.00000 0.00001 -0.00009 -0.00009 -0.81819 D7 1.28154 0.00000 0.00002 -0.00006 -0.00004 1.28149 D8 0.00390 -0.00000 -0.00000 -0.00000 -0.00001 0.00390 D9 3.13681 -0.00000 -0.00000 -0.00000 -0.00000 3.13681 D10 -0.01168 0.00000 -0.00000 0.00001 0.00000 -0.01167 D11 3.12935 0.00000 0.00000 -0.00000 0.00000 3.12935 D12 -0.01233 -0.00000 -0.00000 0.00000 -0.00000 -0.01234 D13 -3.02422 -0.00000 0.00001 -0.00000 0.00001 -3.02421 D14 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D15 -3.12786 -0.00000 0.00000 -0.00000 0.00000 -3.12786 D16 0.01593 -0.00000 0.00000 -0.00001 -0.00000 0.01593 D17 -3.12512 0.00000 -0.00000 0.00000 0.00000 -3.12512 D18 3.01424 -0.00000 -0.00001 0.00000 -0.00001 3.01422 D19 -0.12682 -0.00000 -0.00002 0.00001 -0.00001 -0.12683 D20 1.74611 -0.00000 -0.00001 0.00001 0.00000 1.74611 D21 -0.36344 0.00000 -0.00001 0.00001 0.00001 -0.36344 D22 -2.45194 -0.00000 -0.00001 0.00001 0.00000 -2.45194 D23 -1.23846 0.00000 0.00001 0.00000 0.00001 -1.23845 D24 2.93517 0.00000 0.00001 0.00001 0.00002 2.93519 D25 0.84668 -0.00000 0.00001 0.00000 0.00001 0.84669 D26 0.01234 0.00000 -0.00000 0.00001 0.00001 0.01234 D27 -3.07622 0.00000 -0.00000 0.00001 0.00001 -3.07621 D28 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D29 -3.13958 -0.00000 -0.00000 -0.00001 -0.00001 -3.13959 D30 1.20775 0.00000 -0.00000 -0.00001 -0.00001 1.20773 D31 -0.88532 0.00000 0.00000 -0.00000 -0.00000 -0.88532 D32 -2.94755 -0.00000 -0.00001 -0.00002 -0.00003 -2.94758 D33 -2.99458 0.00000 0.00000 -0.00001 -0.00001 -2.99459 D34 1.19554 0.00000 0.00000 -0.00000 -0.00000 1.19554 D35 -0.86669 -0.00000 -0.00000 -0.00003 -0.00003 -0.86672 D36 -0.89467 0.00000 0.00000 -0.00001 -0.00001 -0.89468 D37 -2.98773 -0.00000 0.00000 -0.00000 -0.00000 -2.98773 D38 1.23322 -0.00000 -0.00001 -0.00002 -0.00003 1.23319 D39 -0.08490 -0.00000 -0.00001 -0.00003 -0.00004 -0.08494 D40 -3.11747 -0.00000 -0.00001 -0.00002 -0.00003 -3.11750 D41 1.93050 -0.00000 -0.00001 -0.00004 -0.00005 1.93045 D42 -1.10207 -0.00000 -0.00001 -0.00003 -0.00004 -1.10211 D43 -2.23824 -0.00000 -0.00002 -0.00004 -0.00006 -2.23830 D44 1.01237 -0.00000 -0.00002 -0.00003 -0.00005 1.01232 D45 0.12994 0.00000 -0.00000 0.00010 0.00010 0.13005 D46 -3.01028 0.00000 -0.00001 0.00007 0.00007 -3.01021 D47 -1.92039 0.00000 0.00000 0.00012 0.00012 -1.92027 D48 1.22257 0.00000 -0.00000 0.00009 0.00009 1.22266 D49 2.27800 0.00000 0.00001 0.00012 0.00012 2.27813 D50 -0.86222 0.00000 0.00000 0.00009 0.00009 -0.86213 D51 -3.06245 0.00000 0.00000 0.00000 0.00001 -3.06244 D52 0.00813 -0.00000 -0.00000 0.00001 0.00001 0.00814 D53 -0.02674 -0.00000 -0.00000 -0.00001 -0.00001 -0.02675 D54 3.04384 -0.00000 -0.00000 0.00000 -0.00000 3.04384 D55 0.02529 -0.00000 0.00000 -0.00002 -0.00002 0.02527 D56 3.11092 -0.00000 -0.00000 -0.00001 -0.00001 3.11091 D57 -3.00811 -0.00000 0.00000 -0.00001 -0.00001 -3.00812 D58 0.07752 -0.00000 -0.00000 -0.00000 -0.00000 0.07752 D59 3.13809 0.00000 -0.00000 0.00000 0.00000 3.13809 D60 -0.05680 0.00000 0.00000 0.00001 0.00002 -0.05678 D61 0.06503 0.00000 0.00000 -0.00000 -0.00000 0.06503 D62 -3.12986 0.00000 0.00001 0.00000 0.00001 -3.12985 D63 -3.10545 -0.00000 -0.00000 0.00000 -0.00000 -3.10545 D64 0.09123 -0.00000 -0.00000 -0.00002 -0.00002 0.09121 D65 0.09014 -0.00000 -0.00001 -0.00001 -0.00001 0.09012 D66 -2.99638 -0.00000 -0.00001 -0.00003 -0.00003 -2.99641 D67 -0.03923 0.00000 0.00000 0.00000 0.00001 -0.03923 D68 3.04463 0.00000 0.00001 0.00002 0.00003 3.04466 D69 3.04016 0.00000 -0.00001 0.00001 0.00001 3.04016 D70 -0.04412 0.00000 -0.00000 0.00000 0.00000 -0.04412 D71 0.07174 -0.00000 -0.00001 -0.00003 -0.00004 0.07169 D72 -3.13016 -0.00000 -0.00001 -0.00003 -0.00004 -3.13021 D73 -3.07120 -0.00000 -0.00001 -0.00001 -0.00001 -3.07121 D74 0.01008 -0.00000 -0.00000 -0.00001 -0.00001 0.01007 D75 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00763 D76 3.13339 -0.00000 0.00000 0.00000 0.00000 3.13339 D77 -3.11534 0.00000 -0.00000 -0.00000 -0.00001 -3.11534 D78 0.01042 0.00000 -0.00000 0.00000 0.00000 0.01042 D79 -2.98299 -0.00000 -0.00001 -0.00007 -0.00009 -2.98308 D80 0.15641 -0.00000 -0.00001 -0.00007 -0.00009 0.15633 D81 0.17523 -0.00000 -0.00001 -0.00008 -0.00009 0.17514 D82 -2.96855 -0.00000 -0.00001 -0.00008 -0.00009 -2.96864 D83 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D84 0.01651 -0.00000 -0.00000 -0.00001 -0.00001 0.01650 D85 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00550 D86 -3.12289 -0.00000 -0.00000 -0.00001 -0.00001 -3.12290 D87 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D88 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D89 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D90 3.13841 -0.00000 0.00000 0.00000 0.00000 3.13841 D91 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D92 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 D93 3.12662 0.00000 0.00000 0.00001 0.00001 3.12663 D94 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01042 D95 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 3.13521 -0.00000 0.00000 0.00000 0.00000 3.13522 D98 -0.00429 -0.00000 0.00000 0.00000 0.00000 -0.00429 D99 0.00221 0.00000 -0.00000 -0.00000 -0.00000 0.00221 D100 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 -0.00000 0.00000 -0.00000 -0.00155 D103 0.00133 0.00000 -0.00000 -0.00000 -0.00000 0.00133 D104 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13858 0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D106 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000573 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-2.773810D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184253 5.327255 7.763826 2 9 0 -0.091187 7.406038 1.286736 3 9 0 2.995789 10.136911 4.854865 4 8 0 2.694557 5.903308 5.077564 5 1 0 1.744042 5.734044 5.026041 6 7 0 4.827325 6.201695 1.541942 7 7 0 4.811220 8.211992 2.581747 8 7 0 4.680991 7.209708 3.478956 9 7 0 1.876994 7.709042 8.781204 10 7 0 -0.081415 9.166756 15.977869 11 6 0 4.898769 7.555479 1.439805 12 6 0 4.680981 6.023251 2.841220 13 6 0 4.408532 7.491395 4.862881 14 6 0 2.904544 7.296011 5.174687 15 6 0 2.055784 8.087018 4.125207 16 6 0 1.302582 7.385092 3.180592 17 6 0 0.628518 8.093803 2.194525 18 6 0 0.631436 9.492924 2.165202 19 6 0 1.414146 10.162314 3.082808 20 6 0 2.130000 9.476759 4.024138 21 6 0 2.547441 7.824913 6.503942 22 6 0 2.193451 7.100933 7.629117 23 6 0 1.759366 5.486597 9.392340 24 6 0 1.643082 6.831180 9.767285 25 6 0 1.278256 7.310277 11.107831 26 6 0 1.209993 6.440152 12.204983 27 6 0 0.859719 6.913576 13.460386 28 6 0 0.573909 8.275072 13.633179 29 6 0 0.643607 9.155273 12.543643 30 6 0 0.994310 8.671359 11.293215 31 6 0 0.212600 8.767206 14.926201 32 1 0 5.026472 8.072688 0.498788 33 1 0 4.572870 5.083796 3.362124 34 1 0 1.278075 6.302237 3.151753 35 1 0 -0.021752 10.001503 1.456361 36 1 0 2.557458 8.902085 6.630367 37 1 0 1.596274 4.609780 10.005137 38 1 0 1.441854 5.386206 12.091092 39 1 0 0.809842 6.238649 14.308381 40 1 0 0.421661 10.208078 12.684171 41 1 0 1.051163 9.341744 10.442407 42 1 0 4.706808 8.519399 5.056583 43 1 0 4.980678 6.812504 5.499895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172981 0.000000 3 F 5.679211 5.451479 0.000000 4 O 2.794324 4.938516 4.250144 0.000000 5 H 2.802629 4.488432 4.580546 0.966842 0.000000 6 N 6.816327 5.070240 5.460395 4.139850 4.675925 7 N 6.486648 5.134220 3.488291 4.004920 4.639222 8 N 5.304474 5.255289 3.647129 2.864987 3.632730 9 N 2.608137 7.754521 4.749988 4.200718 4.244943 10 N 9.345883 14.796270 11.581520 11.712077 11.621461 11 C 7.233728 4.994540 4.684843 4.563060 5.111850 12 C 5.563282 5.205968 4.880249 2.993577 3.671878 13 C 4.248106 5.748353 2.999110 2.346448 3.195999 14 C 3.331435 4.909448 2.860301 1.411790 1.951564 15 C 4.568626 3.623553 2.370246 2.466496 2.538734 16 C 5.100791 2.351536 3.639044 2.780608 2.515258 17 C 6.410243 1.347248 4.105566 4.168777 3.851017 18 C 7.149030 2.376758 3.638567 5.061982 4.852985 19 C 6.773683 3.617867 2.375379 4.874180 4.847118 20 C 5.586286 4.088389 1.369488 3.768021 3.893672 21 C 2.820905 5.861489 2.875032 2.397657 2.683537 22 C 1.778810 6.748219 4.190153 2.862837 2.974283 23 C 1.690555 8.532855 6.613837 4.434582 4.373332 24 C 2.562910 8.675129 6.073676 4.894898 4.867576 25 C 3.991939 9.916574 7.073851 6.352132 6.299971 26 C 4.680983 11.037850 8.418986 7.300153 7.233327 27 C 6.059835 12.220658 9.434388 8.640542 8.562214 28 C 6.762554 12.394847 9.294662 9.128031 9.050352 29 C 6.314584 11.415678 8.100227 8.397857 8.332473 30 C 5.005556 10.144405 6.899718 7.013363 6.961852 31 C 8.186592 13.710582 10.538218 10.552614 10.467022 32 H 8.270211 5.220701 5.230688 5.577565 6.061321 33 H 5.013955 5.608340 5.499948 2.672526 3.345700 34 H 4.800309 2.563502 4.533857 2.423698 2.013187 35 H 8.154702 2.601929 4.546835 6.106279 5.837109 36 H 3.768743 6.148810 2.206657 3.379742 3.643074 37 H 2.425689 9.310054 7.683302 5.211566 5.106585 38 H 4.390884 11.097929 8.794708 7.143265 7.080061 39 H 6.749137 13.104880 10.456757 9.427226 9.342869 40 H 7.151151 11.748019 8.241919 9.030923 8.967309 41 H 4.957299 9.427525 5.969463 6.580663 6.544662 42 H 4.886945 6.202586 2.363180 3.300534 4.066585 43 H 3.892472 6.620181 3.925243 2.496267 3.444332 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188499 1.351486 0.000000 9 N 7.961374 6.877203 6.018769 0.000000 10 N 15.533297 14.293549 13.517891 7.599492 0.000000 11 C 1.359511 1.320115 2.079692 7.940456 15.451659 12 C 1.319615 2.207911 1.346992 6.781419 14.322485 13 C 3.587109 2.425900 1.438343 4.670044 12.104107 14 C 4.253405 3.346308 2.457380 3.772720 11.363291 15 C 4.231920 3.160747 2.842363 4.674734 12.092107 16 C 4.063178 3.654165 3.396090 5.639303 12.994617 17 C 4.651443 4.202251 4.342111 6.714989 13.843258 18 C 5.368997 4.391457 4.830934 6.964563 13.834895 19 C 5.450740 3.949042 4.421209 6.221293 13.019617 20 C 4.915578 3.296827 3.456052 5.081192 12.160516 21 C 5.696855 4.545123 3.752473 2.376730 9.923040 22 C 6.693252 5.793368 4.839786 1.340614 8.896308 23 C 8.458870 7.945173 6.817119 2.307940 7.765388 24 C 8.842620 7.973437 6.993945 1.340788 6.855666 25 C 10.263093 9.273027 8.353949 2.435301 5.386325 26 C 11.262433 10.426645 9.422505 3.711770 4.830815 27 C 12.581653 11.646675 10.691995 4.854107 3.507175 28 C 12.984162 11.836086 11.005061 5.055698 2.592705 29 C 12.135261 10.839657 10.112085 4.215302 3.509942 30 C 10.764691 9.522053 8.763029 2.831145 4.832038 31 C 14.388048 13.184882 12.386756 6.453751 1.162795 32 H 2.151382 2.098680 3.121777 8.868476 16.336751 33 H 2.151165 3.232864 2.131864 6.597431 14.053112 34 H 3.898561 4.056499 3.537006 5.833398 13.212227 35 H 6.161121 5.275080 5.831021 7.906575 14.545602 36 H 6.191645 4.684762 4.159919 2.551957 9.716455 37 H 9.197802 8.855424 7.672428 3.343986 7.697675 38 H 11.109050 10.476895 9.380088 4.066973 5.632046 39 H 13.383703 12.546675 11.541456 5.818123 3.486451 40 H 12.633695 11.194265 10.576772 4.857605 3.490829 41 H 10.165510 8.786601 8.137007 2.471297 5.652848 42 H 4.211767 2.496040 2.050576 4.747350 11.942389 43 H 4.007742 3.240813 2.081292 4.604740 11.872457 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458596 2.513322 0.000000 14 C 4.241887 3.196985 1.548346 0.000000 15 C 3.946706 3.577627 2.536602 1.564447 0.000000 16 C 3.998992 3.658328 3.533882 2.559420 1.397251 17 C 4.369719 4.596505 4.665997 3.833815 2.400972 18 C 4.742365 5.375355 5.054705 4.364682 2.801242 19 C 4.651628 5.278486 4.389625 3.848758 2.409387 20 C 4.246901 4.453483 3.136378 2.584442 1.395386 21 C 5.589886 4.605812 2.503592 1.474509 2.443114 22 C 6.770003 5.502105 3.565263 2.562798 3.642623 23 C 8.796530 7.193121 5.617232 4.730117 5.881559 24 C 8.970565 7.606047 5.668931 4.785322 5.794868 25 C 10.326614 9.031712 6.987906 6.152009 7.068586 26 C 11.434163 9.995080 8.077266 7.282105 8.289168 27 C 12.697257 11.320839 9.319068 8.542855 9.484361 28 C 12.957646 11.764570 9.603989 8.828165 9.624596 29 C 11.998373 10.965717 8.714198 7.929073 8.602644 30 C 10.657376 9.593760 7.375528 6.555681 7.269698 31 C 14.328689 13.173552 10.977428 10.222670 10.978226 32 H 1.081353 3.131540 4.445791 5.193249 4.687869 33 H 3.148133 1.079632 2.841798 3.310981 3.992163 34 H 4.196524 3.428415 3.760561 2.779434 2.176670 35 H 5.494983 6.313479 6.126372 5.450582 3.886405 36 H 5.851241 5.211014 2.922417 2.195209 2.681760 37 H 9.640982 7.926855 6.531103 5.679847 6.846599 38 H 11.406398 9.821298 8.091973 7.322805 8.433660 39 H 13.566636 12.104870 10.185156 9.430279 10.424292 40 H 12.390179 11.512526 9.189563 8.428356 8.968005 41 H 9.951967 9.053508 6.769551 5.947177 6.518482 42 H 3.747942 3.337552 1.087787 2.181463 2.842946 43 H 4.128323 2.789496 1.092718 2.156356 3.474069 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434011 1.399431 0.000000 19 C 2.781181 2.384323 1.379391 0.000000 20 C 2.402345 2.741259 2.387802 1.366943 0.000000 21 C 3.575999 4.725002 5.027723 4.295574 3.008701 22 C 4.545742 5.741916 6.165702 5.536090 4.317922 23 C 6.511432 7.738532 8.339928 7.860769 6.698982 24 C 6.618707 7.744046 8.117880 7.472021 6.341918 25 C 7.927629 8.971237 9.227835 8.517838 7.456395 26 C 9.074201 10.162773 10.509584 9.854453 8.774601 27 C 10.300127 11.329872 11.588198 10.888333 9.860340 28 C 10.515683 11.440220 11.532605 10.750721 9.808116 29 C 9.551676 10.403422 10.383940 9.545431 8.654172 30 C 8.219742 9.124337 9.172091 8.355237 7.401212 31 C 11.876768 12.756254 12.788478 11.985657 11.092108 32 H 4.640282 4.713595 4.910229 4.908421 4.773789 33 H 4.002962 5.097190 6.033899 5.987228 5.069911 34 H 1.083517 2.132585 3.401751 3.863090 3.400651 35 H 3.401829 2.146406 1.089845 2.175544 3.390998 36 H 3.972018 4.904164 4.898607 3.934528 2.702851 37 H 7.373129 8.607011 9.286581 8.875947 7.729470 38 H 9.133014 10.292455 10.772428 10.196134 9.070938 39 H 11.197536 12.256426 12.572944 11.906881 10.862497 40 H 9.953053 10.702598 10.545338 9.652631 8.857168 41 H 7.525002 8.352457 8.289219 7.414094 6.509708 42 H 4.049043 5.000496 5.090824 4.175713 2.936396 43 H 4.385819 5.613243 6.100879 5.457443 4.171628 21 22 23 24 25 21 C 0.000000 22 C 1.384006 0.000000 23 C 3.798898 2.429705 0.000000 24 C 3.529133 2.224283 1.400718 0.000000 25 C 4.803277 3.603173 2.549546 1.469590 0.000000 26 C 6.017325 4.726772 3.020272 2.506560 1.401970 27 C 7.216027 5.984784 4.403934 3.776167 2.422201 28 C 7.411038 6.328529 5.212065 4.262991 2.793621 29 C 6.470891 5.547513 4.963347 3.756131 2.422467 30 C 5.105469 4.162906 3.786998 2.477020 1.402690 31 C 8.790554 7.742588 6.616532 5.692880 4.223531 32 H 6.501451 7.733816 9.821258 9.944532 11.277508 33 H 4.635419 5.285613 6.666450 7.256934 8.706760 34 H 3.894484 4.639248 6.312039 6.646674 8.019684 35 H 6.067650 7.171007 9.302501 9.049535 10.103642 36 H 1.084612 2.091447 4.464415 3.868460 4.921168 37 H 4.847697 3.493986 1.082094 2.234588 2.934238 38 H 6.195632 4.838843 2.719220 2.743815 2.166937 39 H 8.151365 6.875353 5.063067 4.654775 3.407538 40 H 6.956554 6.192508 5.909145 4.626395 3.408204 41 H 4.477849 3.773680 4.057876 2.666288 2.149702 42 H 2.690730 3.866127 6.056739 5.867471 7.059359 43 H 2.820235 3.519291 5.223601 5.417612 6.738297 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410659 1.401861 0.000000 29 C 2.794167 2.431527 1.402391 0.000000 30 C 2.419944 2.793662 2.410231 1.385906 0.000000 31 C 3.716853 2.450167 1.429911 2.452130 3.717371 32 H 12.420374 13.664128 13.870058 12.863127 11.538474 33 H 9.557447 10.913775 11.474777 10.785005 9.411636 34 H 9.054537 10.335215 10.688696 9.836157 8.483906 35 H 11.390053 12.426137 12.313012 11.139418 9.978244 36 H 6.241244 7.313388 7.305271 6.220431 4.923293 37 H 2.887697 4.217669 5.257593 5.292740 4.303247 38 H 1.085141 2.132301 3.387758 3.879158 3.410152 39 H 2.150583 1.084947 2.158374 3.413008 3.878574 40 H 3.879222 3.412938 2.158775 1.085084 2.150393 41 H 3.398697 3.878253 3.398027 2.148503 1.084675 42 H 8.224999 9.380974 9.523579 8.542249 7.259567 43 H 7.701618 8.964482 9.365310 8.597275 7.273859 31 32 33 34 35 31 C 0.000000 32 H 15.225175 0.000000 33 H 12.896020 4.163883 0.000000 34 H 12.076793 4.921707 3.519166 0.000000 35 H 13.528303 5.488337 6.994736 4.271823 0.000000 36 H 8.621914 6.661846 5.415037 4.527338 5.884843 37 H 6.589052 10.683102 7.294823 7.066438 10.235734 38 H 4.580400 12.427718 9.278448 8.987643 11.685059 39 H 2.670580 14.555017 11.632481 11.166631 13.417341 40 H 2.673298 13.200293 11.418904 10.337119 11.238460 41 H 4.597574 10.783745 8.981255 7.902135 9.073888 42 H 10.847519 4.590777 3.833080 4.505596 6.125154 43 H 10.742936 5.157638 2.779353 4.414002 7.179428 36 37 38 39 40 36 H 0.000000 37 H 5.544081 0.000000 38 H 6.589802 2.231119 0.000000 39 H 8.312638 4.667933 2.458144 0.000000 40 H 6.551014 6.316477 4.964171 4.306404 0.000000 41 H 4.122363 4.783287 4.303148 4.963183 2.484414 42 H 2.691273 7.031980 8.364277 10.294850 8.910343 43 H 3.393569 6.050074 7.615870 9.762920 9.161244 41 42 43 41 H 0.000000 42 H 6.561028 0.000000 43 H 6.801953 1.784663 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): 0.3397083 0.0578707 0.0550345 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 2815.7473113454 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7024794410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000033 -0.000007 -0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2893. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2800 1217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3009 2899. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000571 -0.000000680 -0.000000695 2 9 -0.000001021 -0.000000257 0.000000464 3 9 0.000000273 0.000001227 0.000001338 4 8 -0.000001717 0.000000466 0.000000066 5 1 0.000001963 0.000000066 0.000000090 6 7 -0.000001036 0.000000385 0.000000461 7 7 -0.000001196 0.000000414 -0.000000577 8 7 0.000000563 0.000001726 0.000001098 9 7 0.000000000 0.000000062 0.000000939 10 7 0.000000659 -0.000000697 0.000001117 11 6 0.000000048 0.000001084 -0.000000751 12 6 -0.000000450 0.000000289 -0.000002051 13 6 0.000000323 0.000000806 -0.000001590 14 6 0.000000100 -0.000001775 0.000001052 15 6 -0.000000746 0.000003640 -0.000001297 16 6 -0.000000300 -0.000000218 0.000000396 17 6 -0.000000919 -0.000001155 -0.000000288 18 6 -0.000001507 0.000000746 -0.000000148 19 6 -0.000000260 -0.000000044 0.000000962 20 6 -0.000002645 -0.000002557 -0.000000575 21 6 -0.000000123 0.000001532 -0.000000423 22 6 0.000000400 -0.000000660 -0.000000783 23 6 0.000000749 -0.000000167 0.000001183 24 6 0.000000718 -0.000000088 -0.000000995 25 6 0.000000493 -0.000001012 0.000000636 26 6 0.000000914 -0.000000624 0.000000070 27 6 0.000001137 -0.000001425 0.000000315 28 6 0.000000387 -0.000000057 0.000001323 29 6 0.000000436 -0.000000403 -0.000000216 30 6 0.000000377 -0.000000082 0.000000470 31 6 0.000001189 -0.000001492 -0.000001153 32 1 -0.000001038 0.000001081 -0.000000151 33 1 0.000000439 0.000001088 -0.000000587 34 1 0.000000026 0.000000234 0.000000294 35 1 -0.000000919 -0.000000496 0.000000364 36 1 -0.000000552 -0.000000049 -0.000000108 37 1 0.000001116 -0.000000020 -0.000000341 38 1 0.000001106 -0.000000073 0.000000065 39 1 0.000001293 -0.000000516 -0.000000025 40 1 0.000000232 -0.000000837 0.000000351 41 1 0.000000072 -0.000000577 0.000000271 42 1 -0.000000649 0.000000310 -0.000000443 43 1 -0.000000507 0.000000805 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003640 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002129 RMS 0.000000375 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= -4.55D-10 DEPred=-2.77D-10 R= 1.64D+00 Trust test= 1.64D+00 RLast= 3.66D-04 DXMaxT set to 3.86D-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 0 Eigenvalues --- 0.00038 0.00252 0.00566 0.00638 0.01082 Eigenvalues --- 0.01331 0.01420 0.01547 0.01588 0.01793 Eigenvalues --- 0.01825 0.01839 0.02009 0.02029 0.02056 Eigenvalues --- 0.02062 0.02121 0.02126 0.02129 0.02165 Eigenvalues --- 0.02167 0.02195 0.02199 0.02201 0.02248 Eigenvalues --- 0.02291 0.02352 0.02372 0.02456 0.02520 Eigenvalues --- 0.02542 0.03649 0.04646 0.05348 0.05460 Eigenvalues --- 0.05708 0.06396 0.06536 0.07293 0.07465 Eigenvalues --- 0.08092 0.08336 0.09361 0.12893 0.13265 Eigenvalues --- 0.15690 0.15802 0.15883 0.15920 0.15973 Eigenvalues --- 0.16001 0.16005 0.16010 0.16128 0.16172 Eigenvalues --- 0.16213 0.16417 0.19534 0.21331 0.22049 Eigenvalues --- 0.22969 0.23290 0.23310 0.23693 0.23951 Eigenvalues --- 0.24012 0.24434 0.24812 0.24921 0.25035 Eigenvalues --- 0.25076 0.25218 0.25658 0.25894 0.26765 Eigenvalues --- 0.27135 0.29327 0.32996 0.33309 0.34342 Eigenvalues --- 0.34431 0.34905 0.35042 0.35265 0.35296 Eigenvalues --- 0.35316 0.35386 0.35459 0.35588 0.35744 Eigenvalues --- 0.35898 0.35974 0.36446 0.39224 0.39909 Eigenvalues --- 0.40689 0.41252 0.41662 0.42014 0.42353 Eigenvalues --- 0.43750 0.44507 0.44748 0.45377 0.45837 Eigenvalues --- 0.46387 0.46523 0.46798 0.48424 0.49121 Eigenvalues --- 0.49713 0.51415 0.52150 0.52460 0.53541 Eigenvalues --- 0.54020 0.54339 0.55963 0.56576 0.60059 Eigenvalues --- 0.64651 0.67469 1.26990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.80926960D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.79667789D-04 Quartic linear search produced a step of 0.12767. Iteration 1 RMS(Cart)= 0.00011334 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 3.36146 0.00000 -0.00000 -0.00000 -0.00000 3.36146 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 0.00000 0.00000 -0.00000 0.00000 2.54593 R4 2.58796 0.00000 -0.00000 0.00000 0.00000 2.58796 R5 1.82707 -0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66790 -0.00000 -0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 -0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 -0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 -0.00000 -0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 -0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 -0.00000 0.00001 0.00001 2.95638 R22 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 -0.00000 0.00000 0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 0.00000 2.58315 R31 2.61539 0.00000 -0.00000 0.00000 0.00000 2.61539 R32 2.04962 -0.00000 -0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 -0.00000 0.00000 -0.00000 0.00000 2.64697 R34 2.04486 -0.00000 -0.00000 -0.00000 -0.00000 2.04486 R35 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R36 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 0.00000 -0.00000 -0.00000 -0.00000 2.62043 R39 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R42 2.65013 0.00000 -0.00000 0.00000 0.00000 2.65013 R43 2.70214 -0.00000 0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 -0.00000 -0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 -0.00000 -0.00000 0.00000 0.00000 1.55106 A2 1.89927 0.00000 -0.00000 0.00000 0.00000 1.89927 A3 1.78693 0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 0.00000 -0.00000 0.00000 0.00000 1.78426 A5 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10804 0.00000 -0.00000 0.00000 0.00000 2.10804 A7 2.24983 0.00000 -0.00000 0.00000 0.00000 2.24983 A8 1.95650 0.00000 -0.00000 0.00000 0.00000 1.95651 A9 2.01169 -0.00000 0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12086 -0.00000 -0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 0.00000 -0.00000 0.00000 0.00000 1.92522 A13 2.21908 -0.00000 -0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A15 1.93162 0.00000 -0.00000 0.00000 0.00000 1.93163 A16 1.88018 -0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 0.00000 -0.00000 0.00000 0.00000 1.91777 A18 1.92809 -0.00000 -0.00000 -0.00000 -0.00000 1.92809 A19 1.88894 -0.00000 0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 0.00000 0.00000 -0.00000 0.00000 1.91746 A21 1.82875 -0.00000 -0.00000 0.00000 0.00000 1.82876 A22 1.95189 0.00000 -0.00000 0.00000 0.00000 1.95189 A23 1.96042 -0.00000 -0.00000 0.00000 -0.00000 1.96042 A24 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A25 1.95145 0.00000 -0.00000 0.00000 -0.00000 1.95145 A26 1.86711 -0.00000 0.00001 -0.00000 0.00000 1.86711 A27 2.08515 -0.00000 -0.00000 -0.00000 -0.00000 2.08515 A28 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A29 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A30 2.07746 0.00000 -0.00000 -0.00000 -0.00000 2.07746 A31 2.13204 -0.00000 -0.00000 -0.00000 -0.00000 2.13204 A32 2.07156 0.00000 0.00000 -0.00000 0.00000 2.07156 A33 2.06822 0.00000 -0.00000 0.00000 0.00000 2.06822 A34 2.09137 0.00000 -0.00000 0.00000 0.00000 2.09137 A35 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A36 2.06283 -0.00000 -0.00000 0.00000 0.00000 2.06283 A37 2.07023 -0.00000 0.00000 -0.00000 -0.00000 2.07023 A38 2.14873 0.00000 -0.00000 0.00000 0.00000 2.14873 A39 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A40 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 A41 2.10255 0.00000 0.00000 -0.00000 0.00000 2.10255 A42 2.11943 -0.00000 -0.00000 -0.00000 -0.00000 2.11943 A43 2.22333 -0.00000 -0.00000 -0.00000 -0.00000 2.22333 A44 2.04775 0.00000 0.00000 0.00000 0.00000 2.04776 A45 2.01210 0.00000 0.00000 0.00000 0.00000 2.01210 A46 1.96708 -0.00000 0.00000 -0.00000 -0.00000 1.96708 A47 2.19504 0.00000 -0.00000 0.00000 0.00000 2.19504 A48 2.11970 0.00000 0.00000 -0.00000 -0.00000 2.11970 A49 1.94894 0.00000 -0.00000 0.00000 0.00000 1.94894 A50 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A51 2.23156 -0.00000 0.00000 0.00000 0.00000 2.23157 A52 2.00110 0.00000 0.00000 -0.00000 -0.00000 2.00110 A53 2.09524 0.00000 -0.00000 -0.00000 -0.00000 2.09524 A54 2.18674 -0.00000 0.00000 0.00000 0.00000 2.18674 A55 2.12188 0.00000 0.00000 0.00000 0.00000 2.12189 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08168 -0.00000 -0.00000 -0.00000 -0.00000 2.08168 A58 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A59 2.10629 -0.00000 0.00000 0.00000 0.00000 2.10629 A60 2.07212 -0.00000 -0.00000 -0.00000 -0.00000 2.07212 A61 2.08825 -0.00000 0.00000 0.00000 0.00000 2.08825 A62 2.10231 0.00000 -0.00000 -0.00000 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-2.23830 0.00000 -0.00001 -0.00000 -0.00001 -2.23831 D44 1.01232 -0.00000 -0.00001 -0.00000 -0.00001 1.01231 D45 0.13005 -0.00000 0.00001 -0.00003 -0.00001 0.13003 D46 -3.01021 -0.00000 0.00001 -0.00002 -0.00001 -3.01022 D47 -1.92027 -0.00000 0.00002 -0.00003 -0.00001 -1.92028 D48 1.22266 -0.00000 0.00001 -0.00003 -0.00002 1.22264 D49 2.27813 0.00000 0.00002 -0.00003 -0.00001 2.27812 D50 -0.86213 0.00000 0.00001 -0.00002 -0.00001 -0.86214 D51 -3.06244 0.00000 0.00000 0.00001 0.00001 -3.06243 D52 0.00814 0.00000 0.00000 0.00000 0.00000 0.00815 D53 -0.02675 0.00000 -0.00000 0.00001 0.00001 -0.02674 D54 3.04384 0.00000 -0.00000 0.00000 0.00000 3.04384 D55 0.02527 -0.00000 -0.00000 -0.00000 -0.00000 0.02527 D56 3.11091 -0.00000 -0.00000 -0.00001 -0.00001 3.11090 D57 -3.00812 -0.00000 -0.00000 -0.00000 -0.00000 -3.00812 D58 0.07752 -0.00000 -0.00000 -0.00001 -0.00001 0.07751 D59 3.13809 0.00000 0.00000 0.00000 0.00000 3.13810 D60 -0.05678 0.00000 0.00000 0.00000 0.00000 -0.05678 D61 0.06503 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-0.00000 0.00000 0.00001 0.00001 3.13522 D98 -0.00429 0.00000 0.00000 0.00001 0.00001 -0.00428 D99 0.00221 0.00000 -0.00000 -0.00000 -0.00000 0.00221 D100 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 -0.00000 0.00000 0.00000 -0.00155 D103 0.00133 0.00000 -0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D106 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000688 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-1.158184D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184263 5.327256 7.763826 2 9 0 -0.091158 7.405929 1.286713 3 9 0 2.995688 10.136926 4.854864 4 8 0 2.694597 5.903313 5.077577 5 1 0 1.744089 5.734019 5.026037 6 7 0 4.827360 6.201741 1.541955 7 7 0 4.811190 8.212045 2.581746 8 7 0 4.681000 7.209765 3.478963 9 7 0 1.876976 7.709039 8.781205 10 7 0 -0.081354 9.166769 15.977886 11 6 0 4.898760 7.555528 1.439809 12 6 0 4.681027 6.023303 2.841235 13 6 0 4.408525 7.491453 4.862885 14 6 0 2.904542 7.296022 5.174691 15 6 0 2.055761 8.087000 4.125202 16 6 0 1.302593 7.385042 3.180584 17 6 0 0.628518 8.093723 2.194503 18 6 0 0.631398 9.492845 2.165167 19 6 0 1.414072 10.162266 3.082781 20 6 0 2.129931 9.476741 4.024129 21 6 0 2.547422 7.824920 6.503943 22 6 0 2.193441 7.100934 7.629117 23 6 0 1.759370 5.486593 9.392339 24 6 0 1.643070 6.831175 9.767286 25 6 0 1.278250 7.310270 11.107834 26 6 0 1.209800 6.440113 12.204950 27 6 0 0.859541 6.913542 13.460355 28 6 0 0.573934 8.275075 13.633190 29 6 0 0.643815 9.155307 12.543691 30 6 0 0.994500 8.671389 11.293259 31 6 0 0.212645 8.767214 14.926214 32 1 0 5.026441 8.072734 0.498788 33 1 0 4.572954 5.083847 3.362146 34 1 0 1.278125 6.302185 3.151751 35 1 0 -0.021791 10.001399 1.456308 36 1 0 2.557420 8.902093 6.630367 37 1 0 1.596301 4.609772 10.005136 38 1 0 1.441491 5.386134 12.091030 39 1 0 0.809518 6.238589 14.308320 40 1 0 0.422025 10.208142 12.684248 41 1 0 1.051494 9.341798 10.442481 42 1 0 4.706767 8.519467 5.056581 43 1 0 4.980689 6.812584 5.499907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172963 0.000000 3 F 5.679207 5.451483 0.000000 4 O 2.794319 4.938515 4.250145 0.000000 5 H 2.802623 4.488424 4.580545 0.966841 0.000000 6 N 6.816330 5.070210 5.460409 4.139850 4.675911 7 N 6.486656 5.134194 3.488306 4.004920 4.639211 8 N 5.304487 5.255277 3.647143 2.864992 3.632727 9 N 2.608136 7.754536 4.749980 4.200716 4.244956 10 N 9.345890 14.796324 11.581494 11.712079 11.621489 11 C 7.233732 4.994507 4.684859 4.563059 5.111837 12 C 5.563291 5.205952 4.880263 2.993581 3.671872 13 C 4.248123 5.748344 2.999117 2.346450 3.195999 14 C 3.331435 4.909447 2.860303 1.411788 1.951564 15 C 4.568620 3.623553 2.370246 2.466499 2.538733 16 C 5.100777 2.351537 3.639045 2.780607 2.515252 17 C 6.410229 1.347248 4.105568 4.168776 3.851011 18 C 7.149021 2.376759 3.638569 5.061981 4.852981 19 C 6.773676 3.617868 2.375380 4.874180 4.847115 20 C 5.586278 4.088391 1.369489 3.768021 3.893669 21 C 2.820907 5.861497 2.875026 2.397656 2.683546 22 C 1.778810 6.748222 4.190147 2.862833 2.974290 23 C 1.690555 8.532847 6.613831 4.434578 4.373334 24 C 2.562911 8.675137 6.073669 4.894896 4.867586 25 C 3.991942 9.916595 7.073841 6.352132 6.299987 26 C 4.680984 11.037807 8.419002 7.300153 7.233314 27 C 6.059838 12.220631 9.434395 8.640542 8.562209 28 C 6.762561 12.394888 9.294643 9.128033 9.050377 29 C 6.314591 11.415781 8.100182 8.397859 8.332523 30 C 5.005563 10.144506 6.899673 7.013365 6.961904 31 C 8.186599 13.710630 10.538195 10.552615 10.467049 32 H 8.270212 5.220659 5.230702 5.577561 6.061304 33 H 5.013968 5.608335 5.499962 2.672537 3.345703 34 H 4.800292 2.563504 4.533856 2.423695 2.013177 35 H 8.154695 2.601930 4.546837 6.106279 5.837107 36 H 3.768744 6.148829 2.206650 3.379741 3.643086 37 H 2.425686 9.310043 7.683295 5.211558 5.106584 38 H 4.390885 11.097831 8.794752 7.143268 7.080023 39 H 6.749138 13.104814 10.456779 9.427225 9.342848 40 H 7.151160 11.748172 8.241849 9.030924 8.967376 41 H 4.957308 9.427689 5.969387 6.580666 6.544740 42 H 4.886963 6.202576 2.363187 3.300535 4.066585 43 H 3.892497 6.620173 3.925246 2.496268 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351486 0.000000 9 N 7.961372 6.877203 6.018770 0.000000 10 N 15.533285 14.293532 13.517875 7.599490 0.000000 11 C 1.359511 1.320115 2.079693 7.940456 15.451645 12 C 1.319614 2.207911 1.346992 6.781419 14.322473 13 C 3.587109 2.425900 1.438343 4.670045 12.104088 14 C 4.253405 3.346307 2.457384 3.772720 11.363286 15 C 4.231917 3.160741 2.842366 4.674739 12.092117 16 C 4.063162 3.654148 3.396084 5.639312 12.994645 17 C 4.651418 4.202226 4.342100 6.715003 13.843301 18 C 5.368971 4.391429 4.830921 6.964581 13.834939 19 C 5.450728 3.949026 4.421204 6.221305 13.019640 20 C 4.915580 3.296827 3.456058 5.081194 12.160517 21 C 5.696854 4.545123 3.752476 2.376731 9.923034 22 C 6.693251 5.793370 4.839790 1.340615 8.896308 23 C 8.458872 7.945179 6.817129 2.307938 7.765397 24 C 8.842621 7.973442 6.993951 1.340788 6.855669 25 C 10.263092 9.273028 8.353950 2.435302 5.386326 26 C 11.262461 10.426688 9.422549 3.711782 4.830815 27 C 12.581673 11.646707 10.692029 4.854115 3.507175 28 C 12.984156 11.836078 11.005053 5.055697 2.592705 29 C 12.135229 10.839608 10.112037 4.215291 3.509943 30 C 10.764660 9.522006 8.762982 2.831130 4.832038 31 C 14.388038 13.184868 12.386743 6.453749 1.162795 32 H 2.151382 2.098679 3.121777 8.868475 16.336736 33 H 2.151163 3.232863 2.131864 6.597433 14.053104 34 H 3.898538 4.056479 3.536994 5.833405 13.212258 35 H 6.161087 5.275045 5.831003 7.906601 14.545665 36 H 6.191644 4.684760 4.159917 2.551958 9.716444 37 H 9.197800 8.855428 7.672435 3.343985 7.697694 38 H 11.109109 10.476981 9.380178 4.066998 5.632043 39 H 13.383740 12.546731 11.541513 5.818135 3.486451 40 H 12.633642 11.194183 10.576692 4.857586 3.490830 41 H 10.165455 8.786513 8.136919 2.471267 5.652848 42 H 4.211768 2.496042 2.050576 4.747350 11.942361 43 H 4.007745 3.240815 2.081292 4.604735 11.872427 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458596 2.513322 0.000000 14 C 4.241886 3.196988 1.548348 0.000000 15 C 3.946700 3.577630 2.536602 1.564450 0.000000 16 C 3.998972 3.658320 3.533875 2.559419 1.397251 17 C 4.369690 4.596491 4.665988 3.833815 2.400972 18 C 4.742333 5.375340 5.054695 4.364682 2.801240 19 C 4.651612 5.278480 4.389619 3.848758 2.409384 20 C 4.246902 4.453488 3.136378 2.584443 1.395384 21 C 5.589885 4.605814 2.503593 1.474509 2.443118 22 C 6.770003 5.502107 3.565269 2.562797 3.642624 23 C 8.796533 7.193128 5.617245 4.730117 5.881556 24 C 8.970567 7.606051 5.668937 4.785323 5.794870 25 C 10.326615 9.031713 6.987907 6.152009 7.068592 26 C 11.434196 9.995114 8.077319 7.282120 8.289163 27 C 12.697282 11.320865 9.319107 8.542865 9.484357 28 C 12.957639 11.764564 9.603978 8.828164 9.624605 29 C 11.998335 10.965682 8.714140 7.929059 8.602664 30 C 10.657339 9.593725 7.375468 6.555667 7.269721 31 C 14.328677 13.173542 10.977412 10.222667 10.978235 32 H 1.081353 3.131539 4.445790 5.193247 4.687859 33 H 3.148132 1.079632 2.841799 3.310987 3.992172 34 H 4.196500 3.428401 3.760550 2.779430 2.176669 35 H 5.494941 6.313459 6.126360 5.450583 3.886404 36 H 5.851240 5.211013 2.922411 2.195210 2.681770 37 H 9.640982 7.926858 6.531113 5.679844 6.846594 38 H 11.406467 9.821369 8.092079 7.322836 8.433649 39 H 13.566681 12.104915 10.185223 9.430295 10.424282 40 H 12.390115 11.512466 9.189467 8.428332 8.968033 41 H 9.951900 9.053444 6.769440 5.947150 6.518519 42 H 3.747944 3.337553 1.087787 2.181463 2.842943 43 H 4.128326 2.789498 1.092717 2.156355 3.474069 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434011 1.399432 0.000000 19 C 2.781181 2.384324 1.379391 0.000000 20 C 2.402345 2.741260 2.387803 1.366943 0.000000 21 C 3.576004 4.725010 5.027733 4.295581 3.008702 22 C 4.545742 5.741920 6.165709 5.536094 4.317920 23 C 6.511425 7.738527 8.339928 7.860767 6.698976 24 C 6.618711 7.744054 8.117892 7.472028 6.341916 25 C 7.927640 8.971255 9.227857 8.517852 7.456396 26 C 9.074177 10.162744 10.509566 9.854446 8.774599 27 C 10.300111 11.329855 11.588189 10.888331 9.860337 28 C 10.515706 11.440254 11.532641 10.750741 9.808118 29 C 9.551732 10.403503 10.384019 9.545473 8.654178 30 C 8.219800 9.124418 9.172170 8.355280 7.401220 31 C 11.876793 12.756293 12.788519 11.985679 11.092109 32 H 4.640258 4.713557 4.910188 4.908399 4.773786 33 H 4.002964 5.097187 6.033894 5.987229 5.069920 34 H 1.083516 2.132586 3.401751 3.863089 3.400649 35 H 3.401829 2.146406 1.089845 2.175544 3.390999 36 H 3.972031 4.904183 4.898628 3.934545 2.702858 37 H 7.373119 8.607003 9.286579 8.875944 7.729462 38 H 9.132961 10.292386 10.772376 10.196114 9.070938 39 H 11.197499 12.256380 12.572911 11.906866 10.862491 40 H 9.953136 10.702717 10.545452 9.652690 8.857176 41 H 7.525097 8.352588 8.289344 7.414163 6.509722 42 H 4.049035 5.000486 5.090813 4.175705 2.936394 43 H 4.385813 5.613235 6.100871 5.457437 4.171627 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529134 2.224285 1.400718 0.000000 25 C 4.803278 3.603175 2.549549 1.469591 0.000000 26 C 6.017342 4.726783 3.020267 2.506564 1.401971 27 C 7.216039 5.984792 4.403934 3.776171 2.422202 28 C 7.411036 6.328531 5.212073 4.262994 2.793623 29 C 6.470873 5.547506 4.963360 3.756132 2.422468 30 C 5.105451 4.162899 3.787011 2.477020 1.402690 31 C 8.790549 7.742588 6.616541 5.692883 4.223532 32 H 6.501449 7.733814 9.821259 9.944532 11.277507 33 H 4.635423 5.285619 6.666460 7.256940 8.706763 34 H 3.894487 4.639247 6.312030 6.646677 8.019694 35 H 6.067662 7.171019 9.302504 9.049554 10.103674 36 H 1.084612 2.091448 4.464416 3.868462 4.921168 37 H 4.847696 3.493985 1.082094 2.234589 2.934244 38 H 6.195668 4.838867 2.719205 2.743823 2.166938 39 H 8.151384 6.875365 5.063061 4.654779 3.407539 40 H 6.956524 6.192496 5.909161 4.626395 3.408205 41 H 4.477812 3.773662 4.057892 2.666286 2.149702 42 H 2.690728 3.866133 6.056754 5.867478 7.059359 43 H 2.820231 3.519295 5.223617 5.417617 6.738294 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431527 1.402391 0.000000 30 C 2.419943 2.793661 2.410231 1.385906 0.000000 31 C 3.716853 2.450167 1.429910 2.452130 3.717370 32 H 12.420404 13.664150 13.870050 12.863089 11.538438 33 H 9.557481 10.913801 11.474774 10.784975 9.411607 34 H 9.054508 10.335196 10.688720 9.836218 8.483969 35 H 11.390034 12.426131 12.313063 11.139522 9.978345 36 H 6.241266 7.313403 7.305265 6.220402 4.923262 37 H 2.887683 4.217667 5.257610 5.292767 4.303273 38 H 1.085141 2.132298 3.387757 3.879157 3.410152 39 H 2.150582 1.084947 2.158374 3.413008 3.878573 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398696 3.878252 3.398027 2.148503 1.084675 42 H 8.225063 9.381021 9.523563 8.542170 7.259487 43 H 7.701685 8.964530 9.365291 8.597193 7.273775 31 32 33 34 35 31 C 0.000000 32 H 15.225162 0.000000 33 H 12.896013 4.163882 0.000000 34 H 12.076821 4.921680 3.519163 0.000000 35 H 13.528360 5.488282 6.994727 4.271825 0.000000 36 H 8.621905 6.661844 5.415039 4.527348 5.884868 37 H 6.589070 10.683100 7.294828 7.066426 10.235737 38 H 4.580397 12.427782 9.278516 8.987578 11.684998 39 H 2.670580 14.555058 11.632524 11.166588 13.417303 40 H 2.673298 13.200230 11.418853 10.337210 11.238610 41 H 4.597573 10.783680 8.981201 7.902237 9.074046 42 H 10.847496 4.590778 3.833080 4.505585 6.125140 43 H 10.742909 5.157641 2.779353 4.413992 7.179417 36 37 38 39 40 36 H 0.000000 37 H 5.544081 0.000000 38 H 6.589849 2.231067 0.000000 39 H 8.312664 4.667919 2.458139 0.000000 40 H 6.550966 6.316511 4.964170 4.306404 0.000000 41 H 4.122301 4.783320 4.303149 4.963182 2.484412 42 H 2.691263 7.031992 8.364405 10.294932 8.910215 43 H 3.393556 6.050087 7.616009 9.763007 9.161113 41 42 43 41 H 0.000000 42 H 6.560881 0.000000 43 H 6.801804 1.784663 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): 0.3397098 0.0578704 0.0550345 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 2815.7473759531 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7025440759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000141 -0.000085 0.000047 Rot= 1.000000 0.000001 -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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3373 2676. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2468 1721. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 -0.000000461 -0.000000401 2 9 -0.000000761 -0.000000164 0.000000420 3 9 -0.000000209 0.000001010 0.000000994 4 8 -0.000000777 0.000000215 -0.000000263 5 1 0.000001081 0.000000091 0.000000073 6 7 -0.000000541 0.000000555 0.000000192 7 7 -0.000000768 0.000000636 -0.000000541 8 7 -0.000000185 0.000001213 0.000000353 9 7 -0.000000015 0.000000010 0.000000094 10 7 0.000000768 -0.000000851 0.000000741 11 6 -0.000000606 0.000001299 -0.000000504 12 6 -0.000000347 0.000000435 -0.000001256 13 6 -0.000000110 0.000000498 -0.000000873 14 6 0.000000032 -0.000000321 0.000000785 15 6 -0.000000565 0.000001709 -0.000000504 16 6 -0.000000275 0.000000027 0.000000164 17 6 -0.000000952 -0.000000816 -0.000000170 18 6 -0.000001422 0.000000368 0.000000278 19 6 -0.000000532 0.000000044 0.000000720 20 6 -0.000001779 -0.000001382 -0.000000905 21 6 -0.000000114 0.000000538 -0.000000329 22 6 0.000000741 -0.000000011 -0.000000422 23 6 0.000000895 -0.000000209 0.000000446 24 6 0.000000601 -0.000000189 -0.000000250 25 6 0.000000518 -0.000000652 0.000000443 26 6 0.000000961 -0.000000596 -0.000000030 27 6 0.000001013 -0.000000812 0.000000390 28 6 0.000000594 -0.000000478 0.000000773 29 6 0.000000386 -0.000000527 0.000000123 30 6 0.000000413 -0.000000368 0.000000271 31 6 0.000000975 -0.000001189 -0.000000417 32 1 -0.000000967 0.000001033 -0.000000266 33 1 0.000000220 0.000000877 -0.000000430 34 1 -0.000000159 0.000000142 0.000000230 35 1 -0.000001097 -0.000000388 0.000000325 36 1 -0.000000557 -0.000000026 -0.000000097 37 1 0.000001046 -0.000000277 -0.000000109 38 1 0.000001165 -0.000000299 -0.000000011 39 1 0.000001288 -0.000000585 0.000000041 40 1 0.000000206 -0.000000801 0.000000369 41 1 0.000000071 -0.000000518 0.000000221 42 1 -0.000000545 0.000000444 -0.000000454 43 1 -0.000000229 0.000000775 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 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 0.000001341 RMS 0.000000195 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 DE= -9.28D-11 DEPred=-1.16D-10 R= 8.01D-01 Trust test= 8.01D-01 RLast= 3.56D-04 DXMaxT set to 3.86D-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 0 Eigenvalues --- 0.00038 0.00245 0.00566 0.00629 0.01082 Eigenvalues --- 0.01332 0.01403 0.01541 0.01577 0.01794 Eigenvalues --- 0.01824 0.01836 0.01962 0.02019 0.02053 Eigenvalues --- 0.02062 0.02122 0.02128 0.02135 0.02165 Eigenvalues --- 0.02167 0.02195 0.02198 0.02200 0.02248 Eigenvalues --- 0.02289 0.02345 0.02374 0.02456 0.02505 Eigenvalues --- 0.02527 0.03637 0.04653 0.05344 0.05484 Eigenvalues --- 0.05716 0.06383 0.06537 0.07300 0.07439 Eigenvalues --- 0.08102 0.08336 0.09303 0.12870 0.13258 Eigenvalues --- 0.15698 0.15839 0.15882 0.15892 0.15968 Eigenvalues --- 0.16001 0.16005 0.16014 0.16066 0.16164 Eigenvalues --- 0.16217 0.16450 0.19455 0.21292 0.22050 Eigenvalues --- 0.22968 0.23294 0.23320 0.23697 0.23947 Eigenvalues --- 0.24005 0.24424 0.24822 0.24903 0.25011 Eigenvalues --- 0.25056 0.25253 0.25632 0.25894 0.26781 Eigenvalues --- 0.27068 0.29362 0.32969 0.33321 0.34357 Eigenvalues --- 0.34419 0.34905 0.35041 0.35266 0.35296 Eigenvalues --- 0.35317 0.35386 0.35459 0.35586 0.35741 Eigenvalues --- 0.35895 0.35980 0.36414 0.38802 0.39950 Eigenvalues --- 0.40705 0.41208 0.41602 0.42014 0.42350 Eigenvalues --- 0.43757 0.44530 0.44739 0.45365 0.45777 Eigenvalues --- 0.46380 0.46529 0.46777 0.48175 0.49013 Eigenvalues --- 0.49397 0.51412 0.52149 0.52495 0.53512 Eigenvalues --- 0.54010 0.54489 0.55638 0.56582 0.60126 Eigenvalues --- 0.63238 0.66556 1.26831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.16060988D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.79062781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36146 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 -0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 -0.00000 0.00000 -0.00000 -0.00000 2.04486 R35 2.77712 0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R39 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R42 2.65013 0.00000 0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 -0.00000 0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 -0.00000 0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 0.00000 0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 0.00000 0.00000 0.00000 0.00000 1.78693 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10804 0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 -0.00000 0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 -0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 -0.00000 0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82876 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90508 -0.00000 0.00000 -0.00001 -0.00001 1.90507 A25 1.95145 0.00000 0.00000 -0.00001 -0.00001 1.95144 A26 1.86711 0.00000 0.00000 0.00002 0.00002 1.86713 A27 2.08515 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A28 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A29 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A30 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A31 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A32 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 A33 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A34 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A35 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A37 2.07023 -0.00000 0.00000 0.00000 0.00000 2.07023 A38 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A39 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A40 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 A41 2.10255 -0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11943 0.00000 0.00000 -0.00000 -0.00000 2.11943 A43 2.22333 -0.00000 0.00000 -0.00000 -0.00000 2.22333 A44 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A45 2.01210 0.00000 0.00000 0.00000 0.00000 2.01210 A46 1.96708 -0.00000 0.00000 -0.00000 -0.00000 1.96708 A47 2.19504 0.00000 0.00000 -0.00000 -0.00000 2.19504 A48 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A49 1.94894 0.00000 0.00000 0.00000 0.00000 1.94895 A50 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A51 2.23157 -0.00000 0.00000 0.00000 0.00000 2.23157 A52 2.00110 0.00000 0.00000 -0.00000 -0.00000 2.00110 A53 2.09524 0.00000 0.00000 -0.00000 -0.00000 2.09524 A54 2.18674 -0.00000 0.00000 0.00000 0.00000 2.18674 A55 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08168 -0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10470 0.00000 0.00000 0.00000 0.00000 2.10471 A59 2.10629 -0.00000 0.00000 0.00000 0.00000 2.10629 A60 2.07212 -0.00000 0.00000 -0.00000 -0.00000 2.07211 A61 2.08825 -0.00000 0.00000 0.00000 0.00000 2.08825 A62 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A63 2.09261 -0.00000 0.00000 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0.00000 0.00000 0.01235 D27 -3.07621 0.00000 0.00000 0.00000 0.00000 -3.07621 D28 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D29 -3.13960 -0.00000 0.00000 -0.00001 -0.00001 -3.13961 D30 1.20773 0.00000 0.00000 -0.00001 -0.00001 1.20772 D31 -0.88532 0.00000 0.00000 -0.00000 -0.00000 -0.88532 D32 -2.94758 0.00000 0.00000 -0.00002 -0.00002 -2.94760 D33 -2.99459 0.00000 0.00000 -0.00001 -0.00001 -2.99460 D34 1.19554 0.00000 0.00000 -0.00000 -0.00000 1.19554 D35 -0.86672 -0.00000 0.00000 -0.00002 -0.00002 -0.86674 D36 -0.89468 -0.00000 0.00000 -0.00001 -0.00001 -0.89469 D37 -2.98773 -0.00000 0.00000 -0.00000 -0.00000 -2.98774 D38 1.23319 -0.00000 0.00000 -0.00002 -0.00002 1.23317 D39 -0.08494 0.00000 0.00000 -0.00002 -0.00002 -0.08496 D40 -3.11751 0.00000 0.00000 -0.00001 -0.00001 -3.11751 D41 1.93045 -0.00000 0.00000 -0.00002 -0.00002 1.93042 D42 -1.10212 -0.00000 0.00000 -0.00002 -0.00002 -1.10213 D43 -2.23831 0.00000 0.00000 -0.00002 -0.00002 -2.23833 D44 1.01231 0.00000 0.00000 -0.00002 -0.00002 1.01230 D45 0.13003 0.00000 0.00000 0.00005 0.00005 0.13008 D46 -3.01022 0.00000 0.00000 0.00003 0.00003 -3.01019 D47 -1.92028 0.00000 0.00000 0.00006 0.00006 -1.92022 D48 1.22264 0.00000 0.00000 0.00004 0.00004 1.22269 D49 2.27812 0.00000 0.00000 0.00006 0.00006 2.27818 D50 -0.86214 0.00000 0.00000 0.00004 0.00004 -0.86210 D51 -3.06243 0.00000 0.00000 0.00001 0.00001 -3.06243 D52 0.00815 0.00000 0.00000 0.00001 0.00001 0.00816 D53 -0.02674 0.00000 0.00000 -0.00000 -0.00000 -0.02674 D54 3.04384 0.00000 0.00000 0.00000 0.00000 3.04384 D55 0.02527 -0.00000 0.00000 -0.00002 -0.00002 0.02525 D56 3.11090 -0.00000 0.00000 -0.00001 -0.00001 3.11088 D57 -3.00812 -0.00000 0.00000 -0.00001 -0.00001 -3.00813 D58 0.07751 -0.00000 0.00000 -0.00001 -0.00001 0.07750 D59 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D60 -0.05678 0.00000 0.00000 0.00001 0.00001 -0.05677 D61 0.06503 0.00000 0.00000 -0.00000 -0.00000 0.06503 D62 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12984 D63 -3.10545 -0.00000 0.00000 -0.00000 -0.00000 -3.10546 D64 0.09120 -0.00000 0.00000 -0.00001 -0.00001 0.09118 D65 0.09011 -0.00000 0.00000 -0.00001 -0.00001 0.09011 D66 -2.99642 -0.00000 0.00000 -0.00002 -0.00002 -2.99644 D67 -0.03922 0.00000 0.00000 0.00000 0.00000 -0.03922 D68 3.04466 0.00000 0.00000 0.00001 0.00001 3.04468 D69 3.04016 0.00000 0.00000 0.00001 0.00001 3.04017 D70 -0.04411 0.00000 0.00000 0.00000 0.00000 -0.04411 D71 0.07168 -0.00000 0.00000 -0.00002 -0.00002 0.07166 D72 -3.13021 -0.00000 0.00000 -0.00002 -0.00002 -3.13023 D73 -3.07122 -0.00000 0.00000 -0.00001 -0.00001 -3.07123 D74 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D75 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00763 D76 3.13341 -0.00000 0.00000 0.00001 0.00001 3.13341 D77 -3.11536 0.00000 0.00000 -0.00001 -0.00001 -3.11537 D78 0.01041 0.00000 0.00000 -0.00000 -0.00000 0.01041 D79 -2.98324 -0.00000 0.00000 -0.00013 -0.00013 -2.98338 D80 0.15616 -0.00000 0.00000 -0.00013 -0.00013 0.15603 D81 0.17496 -0.00000 0.00000 -0.00014 -0.00014 0.17481 D82 -2.96882 -0.00000 0.00000 -0.00014 -0.00014 -2.96897 D83 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D84 0.01649 -0.00000 0.00000 -0.00001 -0.00001 0.01647 D85 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D87 3.13859 0.00000 0.00000 0.00001 0.00001 3.13859 D88 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D89 -0.00514 -0.00000 0.00000 0.00000 0.00000 -0.00514 D90 3.13841 -0.00000 0.00000 0.00000 0.00000 3.13842 D91 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D92 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13909 D93 3.12664 -0.00000 0.00000 0.00001 0.00001 3.12665 D94 -0.01041 -0.00000 0.00000 0.00001 0.00001 -0.01041 D95 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D97 3.13522 -0.00000 0.00000 0.00001 0.00001 3.13523 D98 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D99 0.00221 0.00000 0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D106 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000430 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-6.097362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184295 5.327269 7.763832 2 9 0 -0.091060 7.405873 1.286583 3 9 0 2.995562 10.136956 4.854865 4 8 0 2.694551 5.903335 5.077576 5 1 0 1.744045 5.734027 5.026045 6 7 0 4.827401 6.201741 1.542017 7 7 0 4.811180 8.212060 2.581779 8 7 0 4.680980 7.209790 3.479007 9 7 0 1.876919 7.709043 8.781205 10 7 0 -0.081268 9.166749 15.977929 11 6 0 4.898788 7.555528 1.439853 12 6 0 4.681038 6.023319 2.841295 13 6 0 4.408464 7.491494 4.862917 14 6 0 2.904474 7.296047 5.174687 15 6 0 2.055718 8.087005 4.125163 16 6 0 1.302608 7.385025 3.180515 17 6 0 0.628562 8.093687 2.194400 18 6 0 0.631419 9.492808 2.165051 19 6 0 1.414037 10.162249 3.082700 20 6 0 2.129864 9.476745 4.024087 21 6 0 2.547328 7.824944 6.503933 22 6 0 2.193396 7.100948 7.629115 23 6 0 1.759424 5.486596 9.392352 24 6 0 1.643069 6.831174 9.767294 25 6 0 1.278259 7.310262 11.107850 26 6 0 1.209714 6.440082 12.204942 27 6 0 0.859472 6.913508 13.460353 28 6 0 0.573980 8.275061 13.633220 29 6 0 0.643954 9.155315 12.543744 30 6 0 0.994619 8.671400 11.293307 31 6 0 0.212713 8.767197 14.926251 32 1 0 5.026487 8.072723 0.498829 33 1 0 4.572964 5.083869 3.362216 34 1 0 1.278166 6.302168 3.151692 35 1 0 -0.021735 10.001345 1.456150 36 1 0 2.557276 8.902117 6.630348 37 1 0 1.596414 4.609769 10.005156 38 1 0 1.441305 5.386084 12.090999 39 1 0 0.809373 6.238536 14.308299 40 1 0 0.422252 10.208165 12.684325 41 1 0 1.051686 9.341826 10.442547 42 1 0 4.706684 8.519516 5.056605 43 1 0 4.980621 6.812644 5.499965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173047 0.000000 3 F 5.679201 5.451486 0.000000 4 O 2.794313 4.938510 4.250147 0.000000 5 H 2.802633 4.488458 4.580543 0.966841 0.000000 6 N 6.816282 5.070152 5.460449 4.139840 4.675927 7 N 6.486619 5.134144 3.488354 4.004914 4.639224 8 N 5.304437 5.255240 3.647179 2.864987 3.632738 9 N 2.608136 7.754626 4.749976 4.200711 4.244947 10 N 9.345896 14.796501 11.581482 11.712076 11.621494 11 C 7.233693 4.994444 4.684906 4.563051 5.111852 12 C 5.563235 5.205911 4.880297 2.993573 3.671886 13 C 4.248071 5.748323 2.999137 2.346450 3.196002 14 C 3.331429 4.909445 2.860305 1.411788 1.951563 15 C 4.568653 3.623553 2.370247 2.466498 2.538747 16 C 5.100836 2.351537 3.639047 2.780603 2.515282 17 C 6.410300 1.347248 4.105571 4.168772 3.851040 18 C 7.149090 2.376759 3.638571 5.061979 4.853005 19 C 6.773723 3.617868 2.375380 4.874177 4.847128 20 C 5.586305 4.088392 1.369490 3.768020 3.893676 21 C 2.820907 5.861524 2.875020 2.397655 2.683533 22 C 1.778811 6.748292 4.190141 2.862828 2.974284 23 C 1.690555 8.532961 6.613824 4.434571 4.373339 24 C 2.562912 8.675250 6.073664 4.894891 4.867584 25 C 3.991944 9.916727 7.073835 6.352128 6.299986 26 C 4.680985 11.037905 8.419012 7.300149 7.233297 27 C 6.059840 12.220746 9.434401 8.640539 8.562196 28 C 6.762566 12.395048 9.294634 9.128031 9.050380 29 C 6.314598 11.415975 8.100157 8.397856 8.332540 30 C 5.005570 10.144692 6.899649 7.013362 6.961923 31 C 8.186604 13.710800 10.538183 10.552612 10.467052 32 H 8.270178 5.220588 5.230752 5.577553 6.061321 33 H 5.013901 5.608304 5.499989 2.672531 3.345715 34 H 4.800348 2.563508 4.533855 2.423685 2.013214 35 H 8.154778 2.601930 4.546838 6.106278 5.837134 36 H 3.768745 6.148842 2.206640 3.379739 3.643065 37 H 2.425684 9.310171 7.683287 5.211551 5.106594 38 H 4.390885 11.097888 8.794779 7.143268 7.079993 39 H 6.749138 13.104905 10.456792 9.427221 9.342825 40 H 7.151167 11.748399 8.241811 9.030921 8.967403 41 H 4.957316 9.427909 5.969345 6.580664 6.544774 42 H 4.886918 6.202550 2.363207 3.300534 4.066585 43 H 3.892412 6.620156 3.925259 2.496271 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263348 0.000000 8 N 2.188500 1.351486 0.000000 9 N 7.961353 6.877194 6.018747 0.000000 10 N 15.533250 14.293506 13.517831 7.599489 0.000000 11 C 1.359511 1.320115 2.079693 7.940447 15.451622 12 C 1.319614 2.207911 1.346993 6.781392 14.322425 13 C 3.587108 2.425899 1.438342 4.670014 12.104035 14 C 4.253404 3.346309 2.457386 3.772719 11.363284 15 C 4.231913 3.160735 2.842362 4.674779 12.092172 16 C 4.063127 3.654114 3.396057 5.639375 12.994747 17 C 4.651378 4.202187 4.342071 6.715084 13.843446 18 C 5.368943 4.391399 4.830900 6.964666 13.835094 19 C 5.450723 3.949018 4.421198 6.221370 13.019750 20 C 4.915590 3.296838 3.456066 5.081233 12.160573 21 C 5.696852 4.545127 3.752474 2.376731 9.923032 22 C 6.693230 5.793356 4.839765 1.340615 8.896309 23 C 8.458822 7.945142 6.817077 2.307938 7.765404 24 C 8.842587 7.973419 6.993913 1.340788 6.855671 25 C 10.263059 9.273007 8.353912 2.435302 5.386328 26 C 11.262435 10.426684 9.422531 3.711792 4.830815 27 C 12.581645 11.646700 10.692005 4.854122 3.507175 28 C 12.984122 11.836055 11.005012 5.055697 2.592705 29 C 12.135190 10.839570 10.111979 4.215283 3.509943 30 C 10.764621 9.521967 8.762924 2.831119 4.832038 31 C 14.388003 13.184843 12.386700 6.453748 1.162795 32 H 2.151383 2.098679 3.121777 8.868472 16.336725 33 H 2.151163 3.232863 2.131865 6.597396 14.053042 34 H 3.898488 4.056437 3.536956 5.833457 13.212352 35 H 6.161046 5.275003 5.830974 7.906704 14.545864 36 H 6.191656 4.684781 4.159933 2.551960 9.716441 37 H 9.197738 8.855380 7.672371 3.343985 7.697707 38 H 11.109094 10.476997 9.380182 4.067018 5.632040 39 H 13.383716 12.546734 11.541501 5.818145 3.486451 40 H 12.633598 11.194132 10.576621 4.857573 3.490831 41 H 10.165411 8.786458 8.136845 2.471244 5.652848 42 H 4.211767 2.496040 2.050576 4.747324 11.942307 43 H 4.007746 3.240815 2.081293 4.604675 11.872332 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513322 0.000000 14 C 4.241886 3.196988 1.548350 0.000000 15 C 3.946695 3.577627 2.536598 1.564450 0.000000 16 C 3.998935 3.658292 3.533858 2.559417 1.397250 17 C 4.369644 4.596462 4.665971 3.833813 2.400972 18 C 4.742299 5.375320 5.054681 4.364682 2.801240 19 C 4.651605 5.278476 4.389612 3.848757 2.409382 20 C 4.246914 4.453497 3.136379 2.584443 1.395382 21 C 5.589888 4.605809 2.503587 1.474510 2.443134 22 C 6.769989 5.502079 3.565236 2.562794 3.642657 23 C 8.796495 7.193069 5.617189 4.730111 5.881599 24 C 8.970545 7.606008 5.668894 4.785321 5.794915 25 C 10.326594 9.031669 6.987862 6.152008 7.068642 26 C 11.434187 9.995082 8.077302 7.282127 8.289205 27 C 12.697270 11.320830 9.319084 8.542870 9.484402 28 C 12.957619 11.764519 9.603930 8.828162 9.624659 29 C 11.998305 10.965627 8.714066 7.929050 8.602725 30 C 10.657309 9.593670 7.375393 6.555657 7.269782 31 C 14.328656 13.173495 10.977361 10.222664 10.978290 32 H 1.081353 3.131540 4.445789 5.193247 4.687853 33 H 3.148132 1.079632 2.841799 3.310988 3.992172 34 H 4.196451 3.428358 3.760526 2.779422 2.176666 35 H 5.494892 6.313430 6.126343 5.450583 3.886405 36 H 5.851257 5.211023 2.922425 2.195212 2.681775 37 H 9.640933 7.926786 6.531048 5.679837 6.846638 38 H 11.406471 9.821352 8.092093 7.322854 8.433684 39 H 13.566675 12.104887 10.185215 9.430304 10.424321 40 H 12.390077 11.512404 9.189376 8.428317 8.968099 41 H 9.951862 9.053381 6.769340 5.947132 6.518589 42 H 3.747943 3.337553 1.087787 2.181463 2.842934 43 H 4.128326 2.789499 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434011 1.399432 0.000000 19 C 2.781179 2.384323 1.379392 0.000000 20 C 2.402344 2.741261 2.387804 1.366943 0.000000 21 C 3.576026 4.725036 5.027760 4.295600 3.008714 22 C 4.545794 5.741983 6.165773 5.536141 4.317948 23 C 6.511500 7.738623 8.340024 7.860836 6.699014 24 C 6.618786 7.744152 8.117994 7.472103 6.341959 25 C 7.927725 8.971368 9.227977 8.517940 7.456445 26 C 9.074240 10.162829 10.509660 9.854521 8.774645 27 C 10.300183 11.329953 11.588297 10.888413 9.860385 28 C 10.515802 11.440388 11.532783 10.750844 9.808173 29 C 9.551849 10.403664 10.384186 9.545591 8.654236 30 C 8.219915 9.124574 9.172332 8.355394 7.401278 31 C 11.876893 12.756433 12.788669 11.985786 11.092165 32 H 4.640220 4.713507 4.910149 4.908391 4.773798 33 H 4.002944 5.097167 6.033881 5.987227 5.069928 34 H 1.083516 2.132588 3.401752 3.863087 3.400647 35 H 3.401831 2.146406 1.089845 2.175545 3.391001 36 H 3.972040 4.904195 4.898644 3.934556 2.702864 37 H 7.373201 8.607110 9.286686 8.876018 7.729503 38 H 9.133002 10.292441 10.772444 10.196174 9.070981 39 H 11.197557 12.256460 12.573003 11.906940 10.862537 40 H 9.953269 10.702902 10.545644 9.652822 8.857237 41 H 7.525233 8.352773 8.289533 7.414293 6.509785 42 H 4.049014 5.000464 5.090793 4.175692 2.936390 43 H 4.385800 5.613221 6.100859 5.457430 4.171626 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803279 3.603177 2.549551 1.469592 0.000000 26 C 6.017355 4.726792 3.020262 2.506566 1.401971 27 C 7.216048 5.984799 4.403933 3.776173 2.422203 28 C 7.411035 6.328532 5.212080 4.262997 2.793625 29 C 6.470861 5.547501 4.963371 3.756133 2.422469 30 C 5.105438 4.162893 3.787021 2.477020 1.402691 31 C 8.790547 7.742589 6.616547 5.692885 4.223534 32 H 6.501453 7.733805 9.821228 9.944517 11.277495 33 H 4.635415 5.285582 6.666388 7.256886 8.706707 34 H 3.894501 4.639291 6.312100 6.646744 8.019770 35 H 6.067695 7.171095 9.302623 9.049678 10.103822 36 H 1.084612 2.091448 4.464417 3.868464 4.921170 37 H 4.847695 3.493985 1.082093 2.234591 2.934249 38 H 6.195695 4.838885 2.719191 2.743829 2.166940 39 H 8.151399 6.875374 5.063057 4.654781 3.407539 40 H 6.956504 6.192487 5.909174 4.626395 3.408206 41 H 4.477785 3.773650 4.057906 2.666285 2.149702 42 H 2.690726 3.866104 6.056703 5.867438 7.059317 43 H 2.820215 3.519237 5.223523 5.417536 6.738211 26 27 28 29 30 26 C 0.000000 27 C 1.386671 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450167 1.429910 2.452131 3.717370 32 H 12.420401 13.664147 13.870039 12.863071 11.538419 33 H 9.557435 10.913751 11.474716 10.784909 9.411542 34 H 9.054560 10.335257 10.688808 9.836327 8.484076 35 H 11.390153 12.426269 12.313243 11.139733 9.978546 36 H 6.241285 7.313417 7.305264 6.220383 4.923242 37 H 2.887671 4.217663 5.257621 5.292788 4.303293 38 H 1.085141 2.132295 3.387756 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398026 2.148502 1.084675 42 H 8.225057 9.381006 9.523514 8.542088 7.259403 43 H 7.701640 8.964476 9.365201 8.597071 7.273651 31 32 33 34 35 31 C 0.000000 32 H 15.225151 0.000000 33 H 12.895953 4.163883 0.000000 34 H 12.076912 4.921632 3.519129 0.000000 35 H 13.528552 5.488223 6.994707 4.271828 0.000000 36 H 8.621902 6.661863 5.415044 4.527351 5.884889 37 H 6.589083 10.683057 7.294743 7.066504 10.235869 38 H 4.580395 12.427790 9.278484 8.987605 11.685082 39 H 2.670579 14.555059 11.632480 11.166633 13.417421 40 H 2.673299 13.200205 11.418780 10.337336 11.238853 41 H 4.597573 10.783654 8.981129 7.902366 9.074278 42 H 10.847444 4.590776 3.833081 4.505560 6.125116 43 H 10.742816 5.157641 2.779355 4.413972 7.179402 36 37 38 39 40 36 H 0.000000 37 H 5.544081 0.000000 38 H 6.589886 2.231023 0.000000 39 H 8.312687 4.667906 2.458135 0.000000 40 H 6.550934 6.316537 4.964169 4.306403 0.000000 41 H 4.122258 4.783347 4.303150 4.963181 2.484412 42 H 2.691283 7.031931 8.364436 10.294937 8.910107 43 H 3.393562 6.049980 7.616007 9.762974 9.160968 41 42 43 41 H 0.000000 42 H 6.560760 0.000000 43 H 6.801648 1.784663 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): 0.3397135 0.0578701 0.0550342 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 2815.7465811144 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017491952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000092 -0.000047 0.000019 Rot= 1.000000 0.000001 -0.000000 -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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3060 2909. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3229 1120. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000000387 -0.000000137 2 9 -0.000000650 -0.000000138 0.000000472 3 9 -0.000000277 0.000000711 0.000000601 4 8 -0.000000490 0.000000164 -0.000000103 5 1 0.000000740 0.000000068 -0.000000051 6 7 -0.000000360 0.000000611 -0.000000196 7 7 -0.000000669 0.000000711 -0.000000556 8 7 -0.000000109 0.000000979 0.000000170 9 7 0.000000286 -0.000000127 0.000000282 10 7 0.000000794 -0.000000878 0.000000645 11 6 -0.000000725 0.000001150 -0.000000371 12 6 -0.000000369 0.000000635 -0.000001119 13 6 -0.000000328 0.000000540 -0.000000710 14 6 0.000000102 0.000000009 0.000000381 15 6 -0.000000316 0.000000918 -0.000000039 16 6 -0.000000361 0.000000105 0.000000087 17 6 -0.000001013 -0.000000580 -0.000000216 18 6 -0.000001101 0.000000095 0.000000264 19 6 -0.000000776 0.000000120 0.000000508 20 6 -0.000001704 -0.000000693 -0.000000424 21 6 -0.000000194 0.000000313 -0.000000452 22 6 0.000000160 -0.000000068 -0.000000095 23 6 0.000000850 -0.000000033 0.000000128 24 6 0.000000486 -0.000000289 -0.000000039 25 6 0.000000561 -0.000000579 0.000000242 26 6 0.000001030 -0.000000548 -0.000000137 27 6 0.000000998 -0.000000727 0.000000331 28 6 0.000000686 -0.000000612 0.000000512 29 6 0.000000378 -0.000000497 0.000000183 30 6 0.000000380 -0.000000561 0.000000199 31 6 0.000000876 -0.000001071 -0.000000125 32 1 -0.000000989 0.000000984 -0.000000303 33 1 0.000000182 0.000000873 -0.000000402 34 1 -0.000000243 0.000000001 0.000000183 35 1 -0.000001241 -0.000000337 0.000000408 36 1 -0.000000409 0.000000129 -0.000000018 37 1 0.000001087 -0.000000214 -0.000000165 38 1 0.000001169 -0.000000318 0.000000009 39 1 0.000001291 -0.000000635 0.000000063 40 1 0.000000191 -0.000000754 0.000000373 41 1 0.000000067 -0.000000466 0.000000239 42 1 -0.000000455 0.000000631 -0.000000348 43 1 -0.000000094 0.000000762 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001704 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000914 RMS 0.000000126 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 27 DE= -3.91D-11 DEPred=-6.10D-11 R= 6.41D-01 Trust test= 6.41D-01 RLast= 3.19D-04 DXMaxT set to 3.86D-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 0 Eigenvalues --- 0.00039 0.00241 0.00565 0.00627 0.01082 Eigenvalues --- 0.01332 0.01394 0.01525 0.01572 0.01794 Eigenvalues --- 0.01824 0.01835 0.01942 0.02019 0.02054 Eigenvalues --- 0.02062 0.02123 0.02128 0.02137 0.02166 Eigenvalues --- 0.02167 0.02195 0.02197 0.02200 0.02242 Eigenvalues --- 0.02289 0.02350 0.02372 0.02456 0.02495 Eigenvalues --- 0.02528 0.03633 0.04656 0.05348 0.05496 Eigenvalues --- 0.05722 0.06389 0.06544 0.07304 0.07443 Eigenvalues --- 0.08102 0.08336 0.09280 0.12824 0.13252 Eigenvalues --- 0.15664 0.15848 0.15858 0.15880 0.15966 Eigenvalues --- 0.16001 0.16005 0.16017 0.16025 0.16164 Eigenvalues --- 0.16222 0.16471 0.19425 0.21233 0.22051 Eigenvalues --- 0.22968 0.23298 0.23319 0.23700 0.23918 Eigenvalues --- 0.23995 0.24422 0.24819 0.24884 0.24978 Eigenvalues --- 0.25057 0.25239 0.25637 0.25892 0.26582 Eigenvalues --- 0.27056 0.29366 0.33030 0.33321 0.34341 Eigenvalues --- 0.34418 0.34902 0.35047 0.35264 0.35297 Eigenvalues --- 0.35316 0.35386 0.35456 0.35583 0.35742 Eigenvalues --- 0.35887 0.35980 0.36385 0.38560 0.39920 Eigenvalues --- 0.40675 0.41202 0.41567 0.42003 0.42349 Eigenvalues --- 0.43761 0.44384 0.44742 0.45362 0.45677 Eigenvalues --- 0.46386 0.46528 0.46783 0.47814 0.48850 Eigenvalues --- 0.49292 0.51402 0.52154 0.52503 0.53477 Eigenvalues --- 0.54003 0.54522 0.55181 0.56584 0.59976 Eigenvalues --- 0.60692 0.66418 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.10966279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89520 0.10480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 -0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 -0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 -0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 -0.00000 0.00000 0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 -0.00000 -0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 -0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 0.00000 -0.00000 0.00000 2.71807 R13 2.53339 0.00000 -0.00000 0.00000 0.00000 2.53339 R14 2.53372 0.00000 -0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 -0.00000 0.00000 0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 0.00000 -0.00000 0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 -0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 -0.00000 0.00000 0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 0.00000 0.00000 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-0.01041 D95 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 -0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 0.00000 -0.00000 0.00000 0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 D105 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.951359D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184286 5.327269 7.763831 2 9 0 -0.091059 7.405879 1.286581 3 9 0 2.995568 10.136955 4.854867 4 8 0 2.694545 5.903335 5.077577 5 1 0 1.744040 5.734029 5.026044 6 7 0 4.827398 6.201738 1.542016 7 7 0 4.811184 8.212056 2.581780 8 7 0 4.680980 7.209786 3.479007 9 7 0 1.876918 7.709044 8.781206 10 7 0 -0.081267 9.166746 15.977931 11 6 0 4.898789 7.555524 1.439854 12 6 0 4.681033 6.023315 2.841294 13 6 0 4.408463 7.491490 4.862917 14 6 0 2.904473 7.296047 5.174688 15 6 0 2.055720 8.087007 4.125162 16 6 0 1.302608 7.385029 3.180515 17 6 0 0.628565 8.093692 2.194398 18 6 0 0.631429 9.492813 2.165048 19 6 0 1.414048 10.162253 3.082697 20 6 0 2.129869 9.476747 4.024087 21 6 0 2.547326 7.824944 6.503933 22 6 0 2.193391 7.100949 7.629115 23 6 0 1.759418 5.486597 9.392352 24 6 0 1.643067 6.831175 9.767295 25 6 0 1.278259 7.310263 11.107851 26 6 0 1.209734 6.440086 12.204946 27 6 0 0.859493 6.913511 13.460358 28 6 0 0.573981 8.275060 13.633221 29 6 0 0.643935 9.155312 12.543742 30 6 0 0.994600 8.671397 11.293304 31 6 0 0.212714 8.767195 14.926253 32 1 0 5.026490 8.072720 0.498830 33 1 0 4.572957 5.083865 3.362214 34 1 0 1.278161 6.302172 3.151693 35 1 0 -0.021722 10.001352 1.456144 36 1 0 2.557276 8.902117 6.630347 37 1 0 1.596404 4.609771 10.005156 38 1 0 1.441343 5.386091 12.091006 39 1 0 0.809410 6.238541 14.308306 40 1 0 0.422217 10.208158 12.684321 41 1 0 1.051651 9.341821 10.442541 42 1 0 4.706686 8.519511 5.056606 43 1 0 4.980618 6.812638 5.499966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173046 0.000000 3 F 5.679202 5.451487 0.000000 4 O 2.794312 4.938510 4.250148 0.000000 5 H 2.802632 4.488458 4.580544 0.966841 0.000000 6 N 6.816283 5.070150 5.460450 4.139842 4.675927 7 N 6.486620 5.134145 3.488355 4.004916 4.639225 8 N 5.304438 5.255239 3.647180 2.864989 3.632739 9 N 2.608137 7.754627 4.749975 4.200710 4.244947 10 N 9.345895 14.796503 11.581484 11.712075 11.621494 11 C 7.233695 4.994444 4.684907 4.563053 5.111854 12 C 5.563236 5.205908 4.880297 2.993575 3.671886 13 C 4.248072 5.748322 2.999137 2.346451 3.196002 14 C 3.331429 4.909445 2.860305 1.411788 1.951563 15 C 4.568653 3.623553 2.370247 2.466499 2.538747 16 C 5.100835 2.351537 3.639047 2.780603 2.515282 17 C 6.410300 1.347248 4.105572 4.168772 3.851040 18 C 7.149091 2.376759 3.638571 5.061979 4.853005 19 C 6.773725 3.617868 2.375381 4.874177 4.847128 20 C 5.586306 4.088392 1.369491 3.768020 3.893677 21 C 2.820908 5.861523 2.875019 2.397654 2.683533 22 C 1.778811 6.748291 4.190140 2.862828 2.974284 23 C 1.690555 8.532961 6.613824 4.434571 4.373340 24 C 2.562912 8.675251 6.073663 4.894890 4.867585 25 C 3.991944 9.916729 7.073835 6.352127 6.299987 26 C 4.680985 11.037913 8.419009 7.300148 7.233300 27 C 6.059839 12.220753 9.434399 8.640538 8.562199 28 C 6.762566 12.395050 9.294635 9.128030 9.050380 29 C 6.314597 11.415971 8.100161 8.397856 8.332538 30 C 5.005569 10.144688 6.899653 7.013362 6.961920 31 C 8.186603 13.710802 10.538185 10.552611 10.467052 32 H 8.270179 5.220588 5.230752 5.577555 6.061322 33 H 5.013903 5.608301 5.499989 2.672532 3.345715 34 H 4.800345 2.563509 4.533856 2.423684 2.013212 35 H 8.154780 2.601930 4.546839 6.106278 5.837135 36 H 3.768746 6.148841 2.206639 3.379739 3.643065 37 H 2.425684 9.310172 7.683287 5.211550 5.106594 38 H 4.390884 11.097900 8.794773 7.143266 7.079998 39 H 6.749137 13.104917 10.456789 9.427220 9.342829 40 H 7.151167 11.748391 8.241817 9.030921 8.967399 41 H 4.957315 9.427898 5.969352 6.580664 6.544769 42 H 4.886919 6.202550 2.363207 3.300535 4.066585 43 H 3.892413 6.620155 3.925259 2.496271 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351486 0.000000 9 N 7.961354 6.877195 6.018748 0.000000 10 N 15.533251 14.293508 13.517832 7.599489 0.000000 11 C 1.359511 1.320115 2.079693 7.940448 15.451624 12 C 1.319614 2.207911 1.346993 6.781393 14.322426 13 C 3.587108 2.425899 1.438342 4.670015 12.104036 14 C 4.253405 3.346310 2.457387 3.772719 11.363284 15 C 4.231912 3.160735 2.842363 4.674780 12.092174 16 C 4.063126 3.654115 3.396057 5.639376 12.994748 17 C 4.651375 4.202186 4.342070 6.715086 13.843449 18 C 5.368938 4.391395 4.830897 6.964670 13.835100 19 C 5.450719 3.949015 4.421196 6.221373 13.019756 20 C 4.915589 3.296838 3.456066 5.081234 12.160576 21 C 5.696853 4.545128 3.752475 2.376731 9.923033 22 C 6.693231 5.793357 4.839766 1.340615 8.896309 23 C 8.458824 7.945143 6.817078 2.307938 7.765402 24 C 8.842588 7.973420 6.993913 1.340788 6.855671 25 C 10.263060 9.273008 8.353913 2.435302 5.386327 26 C 11.262432 10.426680 9.422526 3.711791 4.830815 27 C 12.581643 11.646696 10.692001 4.854121 3.507175 28 C 12.984123 11.836056 11.005013 5.055697 2.592705 29 C 12.135194 10.839575 10.111984 4.215284 3.509943 30 C 10.764626 9.521973 8.762930 2.831121 4.832038 31 C 14.388004 13.184845 12.386701 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336727 33 H 2.151163 3.232863 2.131865 6.597397 14.053043 34 H 3.898490 4.056439 3.536958 5.833456 13.212350 35 H 6.161039 5.274999 5.830971 7.906708 14.545873 36 H 6.191657 4.684783 4.159934 2.551960 9.716442 37 H 9.197739 8.855381 7.672372 3.343985 7.697704 38 H 11.109088 10.476988 9.380172 4.067015 5.632040 39 H 13.383712 12.546728 11.541494 5.818144 3.486450 40 H 12.633605 11.194141 10.576630 4.857575 3.490831 41 H 10.165418 8.786469 8.136855 2.471247 5.652848 42 H 4.211767 2.496040 2.050575 4.747324 11.942309 43 H 4.007747 3.240816 2.081293 4.604675 11.872331 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196989 1.548350 0.000000 15 C 3.946695 3.577627 2.536597 1.564450 0.000000 16 C 3.998935 3.658290 3.533857 2.559416 1.397250 17 C 4.369642 4.596458 4.665969 3.833813 2.400972 18 C 4.742294 5.375316 5.054679 4.364681 2.801240 19 C 4.651601 5.278473 4.389611 3.848757 2.409382 20 C 4.246914 4.453496 3.136379 2.584443 1.395382 21 C 5.589889 4.605811 2.503588 1.474509 2.443134 22 C 6.769991 5.502080 3.565238 2.562794 3.642657 23 C 8.796496 7.193070 5.617190 4.730111 5.881599 24 C 8.970545 7.606008 5.668894 4.785320 5.794916 25 C 10.326595 9.031670 6.987862 6.152008 7.068643 26 C 11.434183 9.995079 8.077296 7.282125 8.289207 27 C 12.697268 11.320827 9.319079 8.542869 9.484404 28 C 12.957620 11.764520 9.603930 8.828162 9.624661 29 C 11.998310 10.965631 8.714072 7.929052 8.602726 30 C 10.657314 9.593675 7.375400 6.555659 7.269783 31 C 14.328657 13.173496 10.977362 10.222665 10.978291 32 H 1.081353 3.131539 4.445789 5.193248 4.687853 33 H 3.148132 1.079632 2.841799 3.310988 3.992171 34 H 4.196454 3.428359 3.760526 2.779421 2.176666 35 H 5.494885 6.313424 6.126341 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195212 2.681775 37 H 9.640934 7.926787 6.531049 5.679836 6.846639 38 H 11.406464 9.821345 8.092081 7.322850 8.433687 39 H 13.566670 12.104882 10.185207 9.430302 10.424324 40 H 12.390085 11.512411 9.189385 8.428320 8.968099 41 H 9.951870 9.053389 6.769352 5.947136 6.518588 42 H 3.747942 3.337553 1.087787 2.181463 2.842933 43 H 4.128327 2.789501 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434011 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576025 4.725035 5.027760 4.295601 3.008714 22 C 4.545794 5.741983 6.165775 5.536143 4.317948 23 C 6.511500 7.738625 8.340027 7.860838 6.699015 24 C 6.618786 7.744154 8.117998 7.472106 6.341960 25 C 7.927726 8.971371 9.227982 8.517944 7.456447 26 C 9.074244 10.162837 10.509669 9.854527 8.774646 27 C 10.300187 11.329961 11.588306 10.888420 9.860387 28 C 10.515804 11.440391 11.532789 10.750849 9.808175 29 C 9.551847 10.403663 10.384188 9.545595 8.654238 30 C 8.219912 9.124572 9.172332 8.355397 7.401279 31 C 11.876894 12.756436 12.788675 11.985792 11.092167 32 H 4.640221 4.713505 4.910143 4.908386 4.773798 33 H 4.002942 5.097163 6.033877 5.987224 5.069927 34 H 1.083516 2.132588 3.401753 3.863087 3.400647 35 H 3.401830 2.146406 1.089845 2.175545 3.391000 36 H 3.972039 4.904194 4.898644 3.934556 2.702863 37 H 7.373201 8.607111 9.286688 8.876020 7.729503 38 H 9.133009 10.292452 10.772454 10.196180 9.070982 39 H 11.197563 12.256470 12.573015 11.906948 10.862539 40 H 9.953265 10.702898 10.545644 9.652824 8.857239 41 H 7.525227 8.352766 8.289529 7.414293 6.509786 42 H 4.049014 5.000462 5.090790 4.175689 2.936389 43 H 4.385799 5.613220 6.100857 5.457428 4.171626 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803279 3.603177 2.549551 1.469592 0.000000 26 C 6.017353 4.726791 3.020262 2.506566 1.401971 27 C 7.216048 5.984798 4.403932 3.776173 2.422203 28 C 7.411036 6.328532 5.212079 4.262996 2.793625 29 C 6.470864 5.547502 4.963369 3.756133 2.422469 30 C 5.105440 4.162894 3.787019 2.477020 1.402691 31 C 8.790548 7.742589 6.616546 5.692884 4.223533 32 H 6.501454 7.733806 9.821228 9.944517 11.277495 33 H 4.635416 5.285584 6.666390 7.256886 8.706708 34 H 3.894499 4.639288 6.312099 6.646742 8.019769 35 H 6.067696 7.171097 9.302627 9.049683 10.103829 36 H 1.084612 2.091449 4.464418 3.868464 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934248 38 H 6.195691 4.838882 2.719192 2.743829 2.166940 39 H 8.151397 6.875373 5.063057 4.654781 3.407539 40 H 6.956508 6.192489 5.909172 4.626395 3.408205 41 H 4.477790 3.773652 4.057904 2.666284 2.149701 42 H 2.690727 3.866106 6.056703 5.867438 7.059317 43 H 2.820216 3.519237 5.223522 5.417535 6.738209 26 27 28 29 30 26 C 0.000000 27 C 1.386671 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793661 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420398 13.664144 13.870040 12.863075 11.538424 33 H 9.557432 10.913749 11.474716 10.784912 9.411546 34 H 9.054562 10.335259 10.688807 9.836322 8.484071 35 H 11.390165 12.426281 12.313251 11.139736 9.978547 36 H 6.241283 7.313416 7.305265 6.220387 4.923246 37 H 2.887671 4.217663 5.257619 5.292784 4.303289 38 H 1.085141 2.132296 3.387756 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225050 9.381001 9.523515 8.542096 7.259411 43 H 7.701631 8.964468 9.365200 8.597076 7.273657 31 32 33 34 35 31 C 0.000000 32 H 15.225153 0.000000 33 H 12.895954 4.163882 0.000000 34 H 12.076911 4.921635 3.519129 0.000000 35 H 13.528560 5.488216 6.994701 4.271828 0.000000 36 H 8.621904 6.661864 5.415045 4.527348 5.884889 37 H 6.589080 10.683058 7.294744 7.066502 10.235872 38 H 4.580395 12.427783 9.278477 8.987611 11.685096 39 H 2.670579 14.555055 11.632476 11.166638 13.417437 40 H 2.673299 13.200213 11.418786 10.337328 11.238852 41 H 4.597573 10.783662 8.981136 7.902356 9.074274 42 H 10.847445 4.590776 3.833081 4.505559 6.125114 43 H 10.742816 5.157642 2.779357 4.413971 7.179400 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589881 2.231029 0.000000 39 H 8.312685 4.667907 2.458136 0.000000 40 H 6.550940 6.316533 4.964169 4.306403 0.000000 41 H 4.122265 4.783342 4.303149 4.963181 2.484412 42 H 2.691285 7.031932 8.364423 10.294928 8.910120 43 H 3.393563 6.049980 7.615990 9.762962 9.160978 41 42 43 41 H 0.000000 42 H 6.560775 0.000000 43 H 6.801661 1.784663 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): 0.3397137 0.0578701 0.0550342 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 2815.7464815085 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016495808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000018 0.000010 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2320 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 120. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2798 1290. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000601 -0.000000152 -0.000000186 2 9 -0.000000651 -0.000000152 0.000000376 3 9 -0.000000649 0.000000481 0.000000301 4 8 -0.000000087 0.000000213 -0.000000139 5 1 0.000000402 0.000000034 -0.000000060 6 7 -0.000000370 0.000000724 -0.000000282 7 7 -0.000000659 0.000000696 -0.000000405 8 7 -0.000000311 0.000000833 -0.000000115 9 7 0.000000188 -0.000000106 -0.000000120 10 7 0.000000838 -0.000000946 0.000000477 11 6 -0.000000778 0.000001172 -0.000000385 12 6 -0.000000271 0.000000744 -0.000000646 13 6 -0.000000316 0.000000539 -0.000000540 14 6 -0.000000049 0.000000265 0.000000250 15 6 -0.000000488 0.000000522 -0.000000074 16 6 -0.000000353 0.000000093 0.000000153 17 6 -0.000000897 -0.000000388 -0.000000005 18 6 -0.000001092 0.000000048 0.000000354 19 6 -0.000000896 -0.000000037 0.000000419 20 6 -0.000001173 -0.000000254 -0.000000272 21 6 -0.000000129 0.000000127 -0.000000246 22 6 0.000000346 0.000000062 -0.000000117 23 6 0.000000823 -0.000000224 0.000000005 24 6 0.000000545 -0.000000254 0.000000144 25 6 0.000000582 -0.000000434 0.000000181 26 6 0.000000975 -0.000000537 0.000000023 27 6 0.000000969 -0.000000582 0.000000281 28 6 0.000000723 -0.000000687 0.000000349 29 6 0.000000392 -0.000000612 0.000000281 30 6 0.000000355 -0.000000494 0.000000215 31 6 0.000000823 -0.000000956 0.000000124 32 1 -0.000000954 0.000000988 -0.000000355 33 1 0.000000137 0.000000775 -0.000000413 34 1 -0.000000235 0.000000023 0.000000107 35 1 -0.000001268 -0.000000270 0.000000390 36 1 -0.000000373 0.000000051 -0.000000005 37 1 0.000001061 -0.000000356 -0.000000044 38 1 0.000001179 -0.000000435 -0.000000019 39 1 0.000001279 -0.000000669 0.000000080 40 1 0.000000198 -0.000000734 0.000000373 41 1 0.000000086 -0.000000454 0.000000227 42 1 -0.000000482 0.000000601 -0.000000335 43 1 -0.000000026 0.000000742 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000064 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 DE= -8.46D-11 DEPred=-5.95D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 4.09D-05 DXMaxT set to 3.86D-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 0 Eigenvalues --- 0.00030 0.00273 0.00565 0.00626 0.01080 Eigenvalues --- 0.01331 0.01377 0.01521 0.01569 0.01794 Eigenvalues --- 0.01824 0.01835 0.01930 0.02019 0.02055 Eigenvalues --- 0.02062 0.02123 0.02128 0.02144 0.02166 Eigenvalues --- 0.02167 0.02195 0.02195 0.02200 0.02240 Eigenvalues --- 0.02289 0.02349 0.02371 0.02456 0.02482 Eigenvalues --- 0.02529 0.03646 0.04660 0.05349 0.05512 Eigenvalues --- 0.05728 0.06382 0.06552 0.07310 0.07541 Eigenvalues --- 0.08110 0.08336 0.09274 0.12764 0.13249 Eigenvalues --- 0.15605 0.15833 0.15878 0.15902 0.15964 Eigenvalues --- 0.16001 0.16004 0.16007 0.16024 0.16163 Eigenvalues --- 0.16227 0.16513 0.19371 0.21241 0.22055 Eigenvalues --- 0.22970 0.23307 0.23343 0.23708 0.23857 Eigenvalues --- 0.23987 0.24428 0.24807 0.24856 0.24957 Eigenvalues --- 0.25058 0.25253 0.25623 0.25890 0.26371 Eigenvalues --- 0.27057 0.29373 0.33129 0.33325 0.34350 Eigenvalues --- 0.34431 0.34900 0.35042 0.35264 0.35297 Eigenvalues --- 0.35315 0.35387 0.35452 0.35582 0.35741 Eigenvalues --- 0.35884 0.35981 0.36367 0.38174 0.39895 Eigenvalues --- 0.40668 0.41191 0.41515 0.42012 0.42349 Eigenvalues --- 0.43764 0.44166 0.44736 0.45342 0.45579 Eigenvalues --- 0.46381 0.46518 0.46763 0.47326 0.48738 Eigenvalues --- 0.49264 0.51388 0.52153 0.52503 0.53424 Eigenvalues --- 0.53961 0.54552 0.54752 0.56616 0.58788 Eigenvalues --- 0.60287 0.66403 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.71744587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10396 0.89604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 -0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 -0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 -0.00000 0.00000 0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 -0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 -0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 -0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 -0.00000 0.00000 0.00000 2.53340 R14 2.53372 0.00000 0.00000 -0.00000 0.00000 2.53372 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 -0.00000 0.00000 0.00000 2.92596 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 -0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 -0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 -0.00000 0.00000 0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 0.00000 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1.78693 A4 1.78426 0.00000 -0.00000 0.00000 0.00000 1.78426 A5 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 0.00000 -0.00000 0.00000 0.00000 2.24983 A8 1.95651 0.00000 0.00000 -0.00000 0.00000 1.95651 A9 2.01169 -0.00000 -0.00000 0.00000 -0.00000 2.01169 A10 2.15061 0.00000 -0.00000 0.00000 0.00000 2.15061 A11 2.12085 0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 0.00000 -0.00000 0.00000 0.00000 1.92522 A13 2.21908 0.00000 -0.00000 0.00000 0.00000 2.21908 A14 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 0.00000 -0.00000 0.00000 0.00000 1.93163 A16 1.88018 -0.00000 0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 0.00000 -0.00000 0.00000 0.00000 1.91777 A18 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 -0.00000 -0.00000 0.00000 -0.00000 1.82875 A22 1.95189 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13341 D77 -3.11537 0.00000 -0.00000 0.00000 -0.00000 -3.11537 D78 0.01041 0.00000 -0.00000 0.00000 -0.00000 0.01041 D79 -2.98336 -0.00000 -0.00002 0.00000 -0.00002 -2.98338 D80 0.15605 -0.00000 -0.00002 0.00000 -0.00002 0.15603 D81 0.17483 -0.00000 -0.00002 -0.00000 -0.00002 0.17481 D82 -2.96895 -0.00000 -0.00002 -0.00000 -0.00002 -2.96896 D83 -3.13829 0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D84 0.01647 -0.00000 -0.00000 -0.00000 -0.00000 0.01647 D85 0.00549 0.00000 -0.00000 0.00000 -0.00000 0.00549 D86 -3.12293 -0.00000 -0.00000 0.00000 -0.00000 -3.12293 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D89 -0.00514 0.00000 0.00000 -0.00000 0.00000 -0.00514 D90 3.13842 -0.00000 0.00000 -0.00000 0.00000 3.13842 D91 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13909 D93 3.12665 -0.00000 0.00000 -0.00000 0.00000 3.12665 D94 -0.01041 0.00000 0.00000 -0.00000 0.00000 -0.01041 D95 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 -0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 -0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.352644D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184289 5.327270 7.763832 2 9 0 -0.091055 7.405870 1.286576 3 9 0 2.995558 10.136957 4.854867 4 8 0 2.694547 5.903336 5.077578 5 1 0 1.744042 5.734028 5.026044 6 7 0 4.827401 6.201742 1.542019 7 7 0 4.811181 8.212060 2.581780 8 7 0 4.680980 7.209790 3.479009 9 7 0 1.876916 7.709044 8.781206 10 7 0 -0.081261 9.166746 15.977933 11 6 0 4.898789 7.555528 1.439855 12 6 0 4.681036 6.023319 2.841296 13 6 0 4.408461 7.491495 4.862918 14 6 0 2.904471 7.296048 5.174688 15 6 0 2.055717 8.087006 4.125161 16 6 0 1.302610 7.385025 3.180513 17 6 0 0.628566 8.093685 2.194394 18 6 0 0.631427 9.492806 2.165042 19 6 0 1.414041 10.162249 3.082693 20 6 0 2.129862 9.476746 4.024085 21 6 0 2.547322 7.824945 6.503932 22 6 0 2.193390 7.100949 7.629115 23 6 0 1.759420 5.486597 9.392352 24 6 0 1.643066 6.831175 9.767295 25 6 0 1.278259 7.310262 11.107852 26 6 0 1.209717 6.440082 12.204944 27 6 0 0.859478 6.913507 13.460355 28 6 0 0.573983 8.275060 13.633223 29 6 0 0.643954 9.155314 12.543747 30 6 0 0.994618 8.671399 11.293309 31 6 0 0.212718 8.767195 14.926255 32 1 0 5.026489 8.072723 0.498831 33 1 0 4.572963 5.083870 3.362218 34 1 0 1.278166 6.302168 3.151692 35 1 0 -0.021723 10.001342 1.456136 36 1 0 2.557268 8.902119 6.630347 37 1 0 1.596410 4.609770 10.005156 38 1 0 1.441310 5.386084 12.091000 39 1 0 0.809381 6.238535 14.308301 40 1 0 0.422251 10.208164 12.684329 41 1 0 1.051682 9.341826 10.442549 42 1 0 4.706681 8.519518 5.056606 43 1 0 4.980617 6.812646 5.499968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173047 0.000000 3 F 5.679201 5.451487 0.000000 4 O 2.794311 4.938510 4.250148 0.000000 5 H 2.802632 4.488458 4.580544 0.966840 0.000000 6 N 6.816282 5.070147 5.460452 4.139842 4.675927 7 N 6.486620 5.134142 3.488358 4.004916 4.639225 8 N 5.304437 5.255238 3.647182 2.864989 3.632739 9 N 2.608137 7.754630 4.749975 4.200710 4.244948 10 N 9.345895 14.796511 11.581482 11.712075 11.621496 11 C 7.233694 4.994441 4.684909 4.563053 5.111853 12 C 5.563235 5.205906 4.880299 2.993575 3.671886 13 C 4.248072 5.748321 2.999138 2.346451 3.196002 14 C 3.331429 4.909444 2.860305 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100836 2.351538 3.639047 2.780602 2.515282 17 C 6.410301 1.347248 4.105573 4.168772 3.851041 18 C 7.149092 2.376759 3.638572 5.061979 4.853006 19 C 6.773726 3.617869 2.375381 4.874177 4.847129 20 C 5.586306 4.088393 1.369491 3.768020 3.893677 21 C 2.820908 5.861524 2.875019 2.397654 2.683533 22 C 1.778811 6.748293 4.190140 2.862827 2.974284 23 C 1.690555 8.532964 6.613824 4.434570 4.373340 24 C 2.562912 8.675254 6.073663 4.894890 4.867585 25 C 3.991944 9.916734 7.073835 6.352127 6.299988 26 C 4.680985 11.037912 8.419011 7.300148 7.233299 27 C 6.059840 12.220754 9.434400 8.640537 8.562198 28 C 6.762566 12.395057 9.294634 9.128030 9.050381 29 C 6.314598 11.415984 8.100157 8.397856 8.332542 30 C 5.005570 10.144700 6.899649 7.013362 6.961924 31 C 8.186604 13.710810 10.538183 10.552611 10.467054 32 H 8.270179 5.220584 5.230754 5.577555 6.061321 33 H 5.013902 5.608300 5.499991 2.672532 3.345716 34 H 4.800345 2.563509 4.533856 2.423683 2.013212 35 H 8.154782 2.601930 4.546839 6.106277 5.837135 36 H 3.768746 6.148842 2.206638 3.379739 3.643065 37 H 2.425684 9.310174 7.683287 5.211549 5.106594 38 H 4.390884 11.097894 8.794778 7.143266 7.079994 39 H 6.749138 13.104914 10.456792 9.427219 9.342827 40 H 7.151167 11.748408 8.241811 9.030921 8.967405 41 H 4.957316 9.427916 5.969345 6.580664 6.544776 42 H 4.886919 6.202548 2.363208 3.300535 4.066585 43 H 3.892412 6.620154 3.925259 2.496271 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351486 0.000000 9 N 7.961354 6.877195 6.018747 0.000000 10 N 15.533250 14.293506 13.517830 7.599489 0.000000 11 C 1.359511 1.320115 2.079693 7.940448 15.451623 12 C 1.319613 2.207911 1.346993 6.781392 14.322424 13 C 3.587108 2.425899 1.438342 4.670014 12.104034 14 C 4.253405 3.346310 2.457387 3.772719 11.363284 15 C 4.231912 3.160735 2.842362 4.674781 12.092176 16 C 4.063124 3.654113 3.396056 5.639378 12.994753 17 C 4.651372 4.202184 4.342069 6.715089 13.843456 18 C 5.368935 4.391393 4.830896 6.964673 13.835108 19 C 5.450717 3.949014 4.421195 6.221376 13.019761 20 C 4.915589 3.296838 3.456066 5.081235 12.160578 21 C 5.696853 4.545128 3.752475 2.376732 9.923032 22 C 6.693230 5.793357 4.839766 1.340615 8.896309 23 C 8.458822 7.945142 6.817077 2.307938 7.765403 24 C 8.842587 7.973419 6.993912 1.340788 6.855671 25 C 10.263059 9.273007 8.353912 2.435302 5.386327 26 C 11.262434 10.426683 9.422529 3.711792 4.830815 27 C 12.581644 11.646699 10.692003 4.854122 3.507175 28 C 12.984122 11.836055 11.005011 5.055697 2.592704 29 C 12.135191 10.839571 10.111979 4.215283 3.509943 30 C 10.764622 9.521968 8.762924 2.831120 4.832038 31 C 14.388003 13.184843 12.386699 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336726 33 H 2.151163 3.232863 2.131865 6.597396 14.053041 34 H 3.898488 4.056438 3.536956 5.833457 13.212354 35 H 6.161035 5.274995 5.830969 7.906713 14.545882 36 H 6.191657 4.684783 4.159935 2.551960 9.716442 37 H 9.197737 8.855380 7.672371 3.343985 7.697706 38 H 11.109092 10.476995 9.380179 4.067018 5.632040 39 H 13.383714 12.546732 11.541498 5.818145 3.486450 40 H 12.633600 11.194133 10.576622 4.857573 3.490832 41 H 10.165413 8.786461 8.136846 2.471244 5.652848 42 H 4.211767 2.496040 2.050575 4.747323 11.942306 43 H 4.007748 3.240816 2.081293 4.604672 11.872327 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196989 1.548350 0.000000 15 C 3.946694 3.577627 2.536597 1.564450 0.000000 16 C 3.998933 3.658289 3.533856 2.559416 1.397250 17 C 4.369639 4.596456 4.665968 3.833813 2.400972 18 C 4.742291 5.375314 5.054678 4.364681 2.801240 19 C 4.651599 5.278472 4.389610 3.848757 2.409382 20 C 4.246914 4.453496 3.136379 2.584443 1.395382 21 C 5.589889 4.605811 2.503588 1.474509 2.443134 22 C 6.769990 5.502079 3.565237 2.562794 3.642658 23 C 8.796495 7.193069 5.617189 4.730111 5.881600 24 C 8.970545 7.606007 5.668893 4.785320 5.794917 25 C 10.326594 9.031669 6.987861 6.152008 7.068645 26 C 11.434186 9.995081 8.077300 7.282126 8.289208 27 C 12.697270 11.320829 9.319082 8.542870 9.484405 28 C 12.957619 11.764518 9.603928 8.828162 9.624663 29 C 11.998306 10.965627 8.714066 7.929050 8.602729 30 C 10.657311 9.593671 7.375393 6.555658 7.269786 31 C 14.328656 13.173494 10.977359 10.222664 10.978294 32 H 1.081353 3.131539 4.445789 5.193248 4.687853 33 H 3.148132 1.079632 2.841799 3.310989 3.992172 34 H 4.196452 3.428357 3.760525 2.779420 2.176666 35 H 5.494881 6.313421 6.126339 5.450583 3.886404 36 H 5.851259 5.211025 2.922427 2.195212 2.681775 37 H 9.640932 7.926785 6.531048 5.679836 6.846640 38 H 11.406469 9.821350 8.092090 7.322853 8.433687 39 H 13.566674 12.104885 10.185212 9.430304 10.424325 40 H 12.390079 11.512405 9.189376 8.428318 8.968103 41 H 9.951864 9.053383 6.769341 5.947133 6.518593 42 H 3.747942 3.337553 1.087787 2.181463 2.842933 43 H 4.128328 2.789502 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434011 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725036 5.027762 4.295602 3.008714 22 C 4.545795 5.741985 6.165777 5.536144 4.317949 23 C 6.511502 7.738627 8.340030 7.860840 6.699015 24 C 6.618789 7.744157 8.118001 7.472109 6.341961 25 C 7.927729 8.971376 9.227987 8.517948 7.456449 26 C 9.074244 10.162837 10.509670 9.854529 8.774648 27 C 10.300188 11.329962 11.588309 10.888422 9.860389 28 C 10.515808 11.440397 11.532796 10.750854 9.808177 29 C 9.551854 10.403673 10.384199 9.545601 8.654241 30 C 8.219920 9.124582 9.172343 8.355403 7.401282 31 C 11.876898 12.756443 12.788682 11.985796 11.092169 32 H 4.640218 4.713502 4.910140 4.908384 4.773797 33 H 4.002942 5.097162 6.033876 5.987224 5.069927 34 H 1.083516 2.132588 3.401753 3.863087 3.400647 35 H 3.401830 2.146406 1.089845 2.175545 3.391001 36 H 3.972039 4.904196 4.898645 3.934558 2.702864 37 H 7.373203 8.607113 9.286691 8.876022 7.729504 38 H 9.133006 10.292448 10.772452 10.196181 9.070983 39 H 11.197562 12.256469 12.573014 11.906949 10.862540 40 H 9.953274 10.702912 10.545657 9.652832 8.857242 41 H 7.525238 8.352781 8.289543 7.414302 6.509789 42 H 4.049012 5.000461 5.090789 4.175688 2.936389 43 H 4.385798 5.613219 6.100856 5.457428 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803279 3.603177 2.549551 1.469592 0.000000 26 C 6.017355 4.726792 3.020261 2.506567 1.401971 27 C 7.216049 5.984799 4.403932 3.776173 2.422203 28 C 7.411036 6.328532 5.212079 4.262997 2.793625 29 C 6.470862 5.547502 4.963370 3.756133 2.422469 30 C 5.105438 4.162894 3.787021 2.477020 1.402691 31 C 8.790548 7.742589 6.616547 5.692884 4.223533 32 H 6.501454 7.733806 9.821228 9.944517 11.277495 33 H 4.635416 5.285583 6.666388 7.256885 8.706706 34 H 3.894499 4.639289 6.312100 6.646744 8.019771 35 H 6.067697 7.171100 9.302630 9.049688 10.103835 36 H 1.084612 2.091449 4.464418 3.868464 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934248 38 H 6.195695 4.838885 2.719191 2.743829 2.166940 39 H 8.151399 6.875374 5.063056 4.654781 3.407539 40 H 6.956505 6.192487 5.909173 4.626395 3.408205 41 H 4.477786 3.773650 4.057906 2.666284 2.149701 42 H 2.690727 3.866105 6.056703 5.867437 7.059316 43 H 2.820215 3.519235 5.223520 5.417533 6.738207 26 27 28 29 30 26 C 0.000000 27 C 1.386671 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420400 13.664146 13.870040 12.863072 11.538421 33 H 9.557433 10.913749 11.474714 10.784908 9.411542 34 H 9.054561 10.335259 10.688810 9.836329 8.484078 35 H 11.390166 12.426284 12.313259 11.139749 9.978560 36 H 6.241286 7.313418 7.305265 6.220384 4.923243 37 H 2.887670 4.217662 5.257621 5.292786 4.303292 38 H 1.085141 2.132295 3.387756 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225055 9.381004 9.523513 8.542088 7.259403 43 H 7.701635 8.964470 9.365196 8.597067 7.273647 31 32 33 34 35 31 C 0.000000 32 H 15.225152 0.000000 33 H 12.895951 4.163882 0.000000 34 H 12.076914 4.921633 3.519128 0.000000 35 H 13.528569 5.488211 6.994700 4.271828 0.000000 36 H 8.621903 6.661864 5.415045 4.527348 5.884891 37 H 6.589081 10.683057 7.294742 7.066503 10.235876 38 H 4.580394 12.427789 9.278482 8.987606 11.685094 39 H 2.670579 14.555058 11.632478 11.166635 13.417437 40 H 2.673299 13.200207 11.418780 10.337338 11.238870 41 H 4.597573 10.783656 8.981130 7.902367 9.074292 42 H 10.847442 4.590775 3.833081 4.505558 6.125112 43 H 10.742811 5.157642 2.779357 4.413970 7.179399 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589886 2.231023 0.000000 39 H 8.312687 4.667906 2.458135 0.000000 40 H 6.550935 6.316536 4.964169 4.306403 0.000000 41 H 4.122259 4.783345 4.303149 4.963181 2.484412 42 H 2.691285 7.031931 8.364434 10.294935 8.910107 43 H 3.393563 6.049978 7.616001 9.762968 9.160965 41 42 43 41 H 0.000000 42 H 6.560761 0.000000 43 H 6.801646 1.784663 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): 0.3397139 0.0578700 0.0550342 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 2815.7464579572 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016260302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000014 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 446. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2422 2201. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2833. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2622 2451. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.11D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000585 -0.000000127 -0.000000089 2 9 -0.000000640 -0.000000153 0.000000362 3 9 -0.000000701 0.000000446 0.000000235 4 8 0.000000042 0.000000210 -0.000000148 5 1 0.000000291 0.000000036 -0.000000065 6 7 -0.000000350 0.000000784 -0.000000296 7 7 -0.000000629 0.000000770 -0.000000441 8 7 -0.000000347 0.000000784 -0.000000149 9 7 0.000000169 -0.000000161 -0.000000040 10 7 0.000000842 -0.000000958 0.000000447 11 6 -0.000000814 0.000001120 -0.000000349 12 6 -0.000000257 0.000000716 -0.000000627 13 6 -0.000000347 0.000000544 -0.000000453 14 6 -0.000000082 0.000000275 0.000000148 15 6 -0.000000453 0.000000342 0.000000018 16 6 -0.000000383 0.000000077 0.000000119 17 6 -0.000000897 -0.000000342 0.000000027 18 6 -0.000001094 -0.000000065 0.000000337 19 6 -0.000000936 0.000000124 0.000000371 20 6 -0.000001061 -0.000000160 -0.000000192 21 6 -0.000000117 0.000000082 -0.000000214 22 6 0.000000331 0.000000051 -0.000000073 23 6 0.000000821 -0.000000164 -0.000000064 24 6 0.000000547 -0.000000295 0.000000135 25 6 0.000000606 -0.000000441 0.000000141 26 6 0.000000982 -0.000000497 -0.000000018 27 6 0.000000988 -0.000000578 0.000000235 28 6 0.000000736 -0.000000721 0.000000305 29 6 0.000000384 -0.000000614 0.000000281 30 6 0.000000356 -0.000000548 0.000000201 31 6 0.000000806 -0.000000918 0.000000205 32 1 -0.000000950 0.000000984 -0.000000358 33 1 0.000000118 0.000000753 -0.000000401 34 1 -0.000000239 0.000000007 0.000000091 35 1 -0.000001286 -0.000000239 0.000000383 36 1 -0.000000360 0.000000081 0.000000005 37 1 0.000001075 -0.000000310 -0.000000076 38 1 0.000001187 -0.000000425 -0.000000011 39 1 0.000001289 -0.000000674 0.000000097 40 1 0.000000180 -0.000000719 0.000000376 41 1 0.000000072 -0.000000445 0.000000232 42 1 -0.000000471 0.000000641 -0.000000323 43 1 0.000000003 0.000000728 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 RMS 0.000000525 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 0.000000044 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 29 DE= 2.23D-11 DEPred=-5.35D-12 R=-4.16D+00 Trust test=-4.16D+00 RLast= 3.55D-05 DXMaxT set to 1.93D-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 0 Eigenvalues --- 0.00037 0.00236 0.00567 0.00629 0.01072 Eigenvalues --- 0.01332 0.01350 0.01500 0.01567 0.01794 Eigenvalues --- 0.01825 0.01837 0.01918 0.02018 0.02054 Eigenvalues --- 0.02062 0.02123 0.02128 0.02138 0.02166 Eigenvalues --- 0.02167 0.02187 0.02195 0.02200 0.02249 Eigenvalues --- 0.02288 0.02361 0.02372 0.02456 0.02471 Eigenvalues --- 0.02530 0.03646 0.04652 0.05355 0.05514 Eigenvalues --- 0.05731 0.06293 0.06550 0.07302 0.07686 Eigenvalues --- 0.08110 0.08336 0.09269 0.12677 0.13245 Eigenvalues --- 0.15361 0.15804 0.15869 0.15887 0.15966 Eigenvalues --- 0.15997 0.16002 0.16006 0.16032 0.16156 Eigenvalues --- 0.16223 0.16508 0.19342 0.21089 0.22056 Eigenvalues --- 0.22968 0.23337 0.23340 0.23698 0.23721 Eigenvalues --- 0.23975 0.24392 0.24720 0.24849 0.24957 Eigenvalues --- 0.25058 0.25236 0.25609 0.25879 0.26106 Eigenvalues --- 0.27022 0.29477 0.33192 0.33315 0.34321 Eigenvalues --- 0.34433 0.34903 0.35047 0.35261 0.35296 Eigenvalues --- 0.35314 0.35388 0.35450 0.35577 0.35756 Eigenvalues --- 0.35858 0.35981 0.36331 0.37478 0.39924 Eigenvalues --- 0.40601 0.41181 0.41487 0.42024 0.42349 Eigenvalues --- 0.43695 0.43828 0.44751 0.45280 0.45473 Eigenvalues --- 0.46272 0.46455 0.46660 0.46896 0.48657 Eigenvalues --- 0.49227 0.51383 0.52141 0.52465 0.53187 Eigenvalues --- 0.53836 0.54214 0.54950 0.56750 0.57661 Eigenvalues --- 0.60336 0.66287 1.26273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.27446962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.67313307D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53340 0.00000 0.00000 0.00000 0.00000 2.53340 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 -0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R42 2.65013 0.00000 0.00000 0.00000 0.00000 2.65013 R43 2.70214 -0.00000 0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 0.00000 0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 0.00000 0.00000 0.00000 0.00000 1.78693 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 -0.00000 0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 A12 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 -0.00000 0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90507 -0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 0.00000 0.00000 -0.00000 -0.00000 1.95144 A26 1.86713 0.00000 0.00000 0.00000 0.00000 1.86713 A27 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A28 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A29 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A30 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A31 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A32 2.07156 -0.00000 0.00000 0.00000 0.00000 2.07156 A33 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A34 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A35 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A36 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A37 2.07023 -0.00000 0.00000 -0.00000 -0.00000 2.07023 A38 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A39 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A40 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 A41 2.10255 -0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A43 2.22333 0.00000 0.00000 -0.00000 -0.00000 2.22333 A44 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A45 2.01210 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A64 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A65 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A67 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A68 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A72 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D2 3.07903 0.00000 0.00000 0.00000 0.00000 3.07903 D3 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12417 0.00000 0.00000 0.00000 0.00000 3.12417 D5 -2.87971 0.00000 0.00000 0.00000 0.00000 -2.87971 D6 -0.81821 -0.00000 0.00000 -0.00000 -0.00000 -0.81822 D7 1.28149 0.00000 0.00000 0.00000 0.00000 1.28149 D8 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01167 D11 3.12936 -0.00000 0.00000 0.00000 0.00000 3.12936 D12 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D13 -3.02420 0.00000 0.00000 0.00000 0.00000 -3.02420 D14 0.00522 -0.00000 0.00000 -0.00000 -0.00000 0.00522 D15 -3.12786 0.00000 0.00000 0.00000 0.00000 -3.12786 D16 0.01593 0.00000 0.00000 0.00000 0.00000 0.01593 D17 -3.12512 -0.00000 0.00000 -0.00000 -0.00000 -3.12512 D18 3.01421 -0.00000 0.00000 -0.00000 -0.00000 3.01421 D19 -0.12685 -0.00000 0.00000 -0.00000 -0.00000 -0.12685 D20 1.74610 0.00000 0.00000 0.00000 0.00000 1.74610 D21 -0.36345 0.00000 0.00000 0.00000 0.00000 -0.36344 D22 -2.45194 0.00000 0.00000 0.00000 0.00000 -2.45194 D23 -1.23844 0.00000 0.00000 0.00000 0.00000 -1.23844 D24 2.93520 0.00000 0.00000 0.00000 0.00000 2.93520 D25 0.84670 0.00000 0.00000 0.00000 0.00000 0.84670 D26 0.01234 0.00000 0.00000 0.00000 0.00000 0.01235 D27 -3.07621 0.00000 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D82 -2.96896 -0.00000 0.00000 -0.00001 -0.00001 -2.96897 D83 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D84 0.01647 -0.00000 0.00000 -0.00000 -0.00000 0.01647 D85 0.00549 0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D89 -0.00514 -0.00000 0.00000 0.00000 0.00000 -0.00514 D90 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D91 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 D93 3.12665 -0.00000 0.00000 0.00000 0.00000 3.12665 D94 -0.01041 -0.00000 0.00000 0.00000 0.00000 -0.01041 D95 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D97 3.13523 -0.00000 0.00000 0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D99 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.201775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184289 5.327270 7.763832 2 9 0 -0.091046 7.405865 1.286566 3 9 0 2.995549 10.136959 4.854868 4 8 0 2.694544 5.903337 5.077578 5 1 0 1.744040 5.734028 5.026044 6 7 0 4.827402 6.201743 1.542023 7 7 0 4.811181 8.212061 2.581783 8 7 0 4.680978 7.209792 3.479012 9 7 0 1.876911 7.709044 8.781206 10 7 0 -0.081254 9.166745 15.977937 11 6 0 4.898790 7.555529 1.439858 12 6 0 4.681035 6.023321 2.841300 13 6 0 4.408457 7.491498 4.862920 14 6 0 2.904466 7.296050 5.174688 15 6 0 2.055714 8.087006 4.125158 16 6 0 1.302611 7.385024 3.180508 17 6 0 0.628571 8.093682 2.194385 18 6 0 0.631431 9.492803 2.165032 19 6 0 1.414041 10.162247 3.082686 20 6 0 2.129859 9.476746 4.024081 21 6 0 2.547316 7.824947 6.503932 22 6 0 2.193386 7.100950 7.629115 23 6 0 1.759423 5.486597 9.392353 24 6 0 1.643065 6.831175 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209713 6.440080 12.204944 27 6 0 0.859475 6.913505 13.460356 28 6 0 0.573987 8.275059 13.633225 29 6 0 0.643962 9.155315 12.543751 30 6 0 0.994624 8.671400 11.293312 31 6 0 0.212724 8.767193 14.926258 32 1 0 5.026492 8.072724 0.498834 33 1 0 4.572961 5.083872 3.362222 34 1 0 1.278168 6.302167 3.151689 35 1 0 -0.021716 10.001338 1.456122 36 1 0 2.557258 8.902120 6.630345 37 1 0 1.596416 4.609770 10.005158 38 1 0 1.441301 5.386081 12.090999 39 1 0 0.809375 6.238532 14.308301 40 1 0 0.422264 10.208165 12.684334 41 1 0 1.051691 9.341827 10.442553 42 1 0 4.706675 8.519521 5.056608 43 1 0 4.980612 6.812650 5.499973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173052 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938510 4.250148 0.000000 5 H 2.802634 4.488460 4.580543 0.966840 0.000000 6 N 6.816279 5.070138 5.460454 4.139841 4.675926 7 N 6.486618 5.134138 3.488361 4.004916 4.639225 8 N 5.304434 5.255234 3.647185 2.864988 3.632739 9 N 2.608137 7.754637 4.749974 4.200709 4.244948 10 N 9.345896 14.796525 11.581481 11.712075 11.621498 11 C 7.233692 4.994434 4.684912 4.563052 5.111853 12 C 5.563232 5.205899 4.880301 2.993574 3.671885 13 C 4.248069 5.748319 2.999140 2.346450 3.196002 14 C 3.331428 4.909444 2.860305 1.411788 1.951563 15 C 4.568656 3.623553 2.370247 2.466499 2.538748 16 C 5.100840 2.351538 3.639048 2.780602 2.515283 17 C 6.410307 1.347248 4.105573 4.168772 3.851042 18 C 7.149098 2.376759 3.638572 5.061979 4.853007 19 C 6.773730 3.617869 2.375381 4.874177 4.847129 20 C 5.586309 4.088393 1.369492 3.768020 3.893677 21 C 2.820908 5.861526 2.875018 2.397654 2.683532 22 C 1.778811 6.748298 4.190139 2.862826 2.974285 23 C 1.690555 8.532972 6.613823 4.434569 4.373342 24 C 2.562912 8.675263 6.073662 4.894889 4.867587 25 C 3.991944 9.916744 7.073834 6.352126 6.299990 26 C 4.680985 11.037920 8.419011 7.300148 7.233300 27 C 6.059840 12.220764 9.434400 8.640537 8.562199 28 C 6.762567 12.395070 9.294633 9.128029 9.050383 29 C 6.314599 11.415998 8.100155 8.397855 8.332544 30 C 5.005570 10.144714 6.899647 7.013362 6.961927 31 C 8.186604 13.710823 10.538182 10.552611 10.467056 32 H 8.270177 5.220577 5.230757 5.577555 6.061321 33 H 5.013897 5.608294 5.499992 2.672531 3.345714 34 H 4.800348 2.563509 4.533856 2.423683 2.013212 35 H 8.154788 2.601929 4.546840 6.106278 5.837137 36 H 3.768746 6.148843 2.206637 3.379738 3.643064 37 H 2.425684 9.310183 7.683286 5.211549 5.106596 38 H 4.390885 11.097900 8.794779 7.143266 7.079994 39 H 6.749138 13.104923 10.456792 9.427219 9.342827 40 H 7.151168 11.748425 8.241809 9.030921 8.967408 41 H 4.957317 9.427931 5.969342 6.580663 6.544779 42 H 4.886916 6.202546 2.363210 3.300534 4.066585 43 H 3.892407 6.620152 3.925260 2.496271 3.444333 6 7 8 9 10 6 N 0.000000 7 N 2.263348 0.000000 8 N 2.188500 1.351486 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533247 14.293504 13.517827 7.599489 0.000000 11 C 1.359511 1.320115 2.079693 7.940447 15.451621 12 C 1.319613 2.207911 1.346993 6.781390 14.322421 13 C 3.587108 2.425899 1.438342 4.670012 12.104030 14 C 4.253404 3.346310 2.457387 3.772719 11.363284 15 C 4.231910 3.160734 2.842362 4.674784 12.092181 16 C 4.063119 3.654111 3.396053 5.639382 12.994761 17 C 4.651365 4.202181 4.342066 6.715095 13.843468 18 C 5.368929 4.391389 4.830892 6.964680 13.835121 19 C 5.450713 3.949011 4.421193 6.221382 13.019771 20 C 4.915588 3.296838 3.456066 5.081239 12.160583 21 C 5.696852 4.545128 3.752475 2.376732 9.923033 22 C 6.693228 5.793356 4.839764 1.340615 8.896310 23 C 8.458819 7.945140 6.817073 2.307938 7.765404 24 C 8.842585 7.973418 6.993910 1.340788 6.855671 25 C 10.263057 9.273006 8.353909 2.435303 5.386328 26 C 11.262432 10.426683 9.422527 3.711793 4.830815 27 C 12.581642 11.646698 10.692002 4.854123 3.507174 28 C 12.984120 11.836053 11.005009 5.055697 2.592704 29 C 12.135188 10.839568 10.111975 4.215282 3.509943 30 C 10.764620 9.521966 8.762921 2.831119 4.832038 31 C 14.388000 13.184841 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336725 33 H 2.151163 3.232863 2.131864 6.597394 14.053036 34 H 3.898483 4.056436 3.536954 5.833460 13.212361 35 H 6.161027 5.274990 5.830965 7.906722 14.545900 36 H 6.191658 4.684785 4.159936 2.551961 9.716442 37 H 9.197733 8.855377 7.672367 3.343985 7.697707 38 H 11.109091 10.476996 9.380179 4.067019 5.632040 39 H 13.383712 12.546732 11.541497 5.818146 3.486450 40 H 12.633597 11.194130 10.576617 4.857573 3.490832 41 H 10.165410 8.786458 8.136842 2.471243 5.652848 42 H 4.211767 2.496039 2.050575 4.747322 11.942302 43 H 4.007749 3.240816 2.081293 4.604668 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196989 1.548350 0.000000 15 C 3.946693 3.577625 2.536596 1.564450 0.000000 16 C 3.998929 3.658284 3.533855 2.559416 1.397250 17 C 4.369633 4.596451 4.665967 3.833813 2.400972 18 C 4.742285 5.375309 5.054676 4.364681 2.801240 19 C 4.651595 5.278468 4.389609 3.848757 2.409381 20 C 4.246912 4.453495 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769989 5.502077 3.565235 2.562794 3.642660 23 C 8.796493 7.193065 5.617185 4.730110 5.881604 24 C 8.970543 7.606005 5.668890 4.785320 5.794921 25 C 10.326593 9.031666 6.987859 6.152008 7.068649 26 C 11.434185 9.995078 8.077299 7.282127 8.289211 27 C 12.697269 11.320826 9.319080 8.542870 9.484409 28 C 12.957617 11.764515 9.603925 8.828162 9.624667 29 C 11.998304 10.965623 8.714061 7.929050 8.602734 30 C 10.657309 9.593667 7.375389 6.555657 7.269791 31 C 14.328654 13.173490 10.977356 10.222664 10.978298 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310988 3.992170 34 H 4.196449 3.428352 3.760523 2.779420 2.176665 35 H 5.494873 6.313415 6.126337 5.450583 3.886404 36 H 5.851260 5.211025 2.922428 2.195212 2.681775 37 H 9.640930 7.926781 6.531044 5.679836 6.846643 38 H 11.406469 9.821349 8.092090 7.322855 8.433690 39 H 13.566673 12.104882 10.185211 9.430304 10.424328 40 H 12.390077 11.512401 9.189370 8.428317 8.968108 41 H 9.951861 9.053379 6.769335 5.947132 6.518598 42 H 3.747942 3.337553 1.087787 2.181463 2.842932 43 H 4.128328 2.789503 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434011 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008715 22 C 4.545799 5.741990 6.165782 5.536149 4.317952 23 C 6.511507 7.738634 8.340037 7.860846 6.699019 24 C 6.618794 7.744165 8.118010 7.472115 6.341965 25 C 7.927735 8.971385 9.227997 8.517956 7.456453 26 C 9.074249 10.162844 10.509679 9.854536 8.774652 27 C 10.300194 11.329970 11.588319 10.888430 9.860393 28 C 10.515815 11.440408 11.532808 10.750863 9.808182 29 C 9.551862 10.403685 10.384212 9.545611 8.654246 30 C 8.219928 9.124594 9.172356 8.355413 7.401287 31 C 11.876906 12.756454 12.788695 11.985806 11.092174 32 H 4.640215 4.713496 4.910133 4.908380 4.773796 33 H 4.002937 5.097157 6.033871 5.987221 5.069926 34 H 1.083516 2.132588 3.401753 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904197 4.898647 3.934559 2.702865 37 H 7.373208 8.607121 9.286699 8.876029 7.729507 38 H 9.133010 10.292454 10.772459 10.196187 9.070987 39 H 11.197567 12.256477 12.573024 11.906956 10.862545 40 H 9.953283 10.702926 10.545672 9.652843 8.857247 41 H 7.525247 8.352794 8.289558 7.414313 6.509795 42 H 4.049011 5.000459 5.090787 4.175687 2.936388 43 H 4.385797 5.613217 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429706 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017356 4.726793 3.020261 2.506567 1.401971 27 C 7.216050 5.984800 4.403933 3.776174 2.422203 28 C 7.411036 6.328533 5.212080 4.262997 2.793625 29 C 6.470862 5.547502 4.963371 3.756133 2.422469 30 C 5.105438 4.162894 3.787021 2.477020 1.402691 31 C 8.790548 7.742589 6.616547 5.692885 4.223533 32 H 6.501454 7.733805 9.821226 9.944516 11.277494 33 H 4.635415 5.285580 6.666383 7.256881 8.706703 34 H 3.894500 4.639291 6.312104 6.646748 8.019776 35 H 6.067700 7.171107 9.302640 9.049698 10.103848 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934248 38 H 6.195697 4.838886 2.719190 2.743830 2.166940 39 H 8.151400 6.875375 5.063056 4.654782 3.407539 40 H 6.956504 6.192487 5.909174 4.626395 3.408206 41 H 4.477785 3.773650 4.057906 2.666284 2.149701 42 H 2.690727 3.866103 6.056700 5.867435 7.059314 43 H 2.820214 3.519231 5.223514 5.417528 6.738201 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420400 13.664145 13.870039 12.863071 11.538419 33 H 9.557430 10.913746 11.474711 10.784904 9.411538 34 H 9.054564 10.335263 10.688816 9.836336 8.484084 35 H 11.390178 12.426296 12.313275 11.139766 9.978576 36 H 6.241287 7.313419 7.305265 6.220384 4.923242 37 H 2.887669 4.217662 5.257621 5.292788 4.303293 38 H 1.085141 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225055 9.381003 9.523510 8.542083 7.259398 43 H 7.701631 8.964466 9.365190 8.597059 7.273639 31 32 33 34 35 31 C 0.000000 32 H 15.225150 0.000000 33 H 12.895947 4.163883 0.000000 34 H 12.076920 4.921630 3.519123 0.000000 35 H 13.528586 5.488202 6.994694 4.271828 0.000000 36 H 8.621903 6.661865 5.415045 4.527348 5.884894 37 H 6.589082 10.683055 7.294737 7.066507 10.235886 38 H 4.580394 12.427789 9.278480 8.987608 11.685103 39 H 2.670579 14.555058 11.632475 11.166638 13.417448 40 H 2.673299 13.200206 11.418776 10.337346 11.238889 41 H 4.597573 10.783655 8.981125 7.902375 9.074310 42 H 10.847439 4.590775 3.833081 4.505556 6.125109 43 H 10.742805 5.157643 2.779358 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589889 2.231021 0.000000 39 H 8.312689 4.667906 2.458135 0.000000 40 H 6.550933 6.316537 4.964169 4.306403 0.000000 41 H 4.122257 4.783346 4.303149 4.963181 2.484412 42 H 2.691287 7.031927 8.364435 10.294935 8.910101 43 H 3.393564 6.049971 7.616000 9.762965 9.160955 41 42 43 41 H 0.000000 42 H 6.560754 0.000000 43 H 6.801636 1.784663 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): 0.3397144 0.0578700 0.0550342 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 2815.7464496220 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016176807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000005 -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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3307 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2780 1231. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 -0.000000051 -0.000000051 2 9 -0.000000702 -0.000000215 0.000000284 3 9 -0.000000793 0.000000335 0.000000056 4 8 0.000000060 0.000000206 -0.000000157 5 1 0.000000219 0.000000005 -0.000000049 6 7 -0.000000368 0.000000806 -0.000000416 7 7 -0.000000673 0.000000805 -0.000000387 8 7 -0.000000334 0.000000789 -0.000000292 9 7 0.000000301 -0.000000235 -0.000000020 10 7 0.000000844 -0.000000978 0.000000392 11 6 -0.000000760 0.000001004 -0.000000272 12 6 -0.000000210 0.000000743 -0.000000532 13 6 -0.000000300 0.000000631 -0.000000295 14 6 -0.000000178 0.000000343 0.000000078 15 6 -0.000000465 0.000000152 0.000000018 16 6 -0.000000329 0.000000094 0.000000223 17 6 -0.000000823 -0.000000286 0.000000158 18 6 -0.000001135 -0.000000259 0.000000207 19 6 -0.000000970 0.000000533 0.000000328 20 6 -0.000000882 -0.000000229 0.000000120 21 6 -0.000000137 0.000000052 -0.000000098 22 6 0.000000186 0.000000094 -0.000000081 23 6 0.000000844 -0.000000201 -0.000000130 24 6 0.000000495 -0.000000240 0.000000076 25 6 0.000000619 -0.000000427 0.000000114 26 6 0.000000978 -0.000000490 0.000000013 27 6 0.000001006 -0.000000568 0.000000162 28 6 0.000000733 -0.000000709 0.000000267 29 6 0.000000386 -0.000000657 0.000000318 30 6 0.000000344 -0.000000521 0.000000207 31 6 0.000000813 -0.000000895 0.000000248 32 1 -0.000000964 0.000000975 -0.000000369 33 1 0.000000101 0.000000744 -0.000000434 34 1 -0.000000235 -0.000000007 0.000000046 35 1 -0.000001315 -0.000000179 0.000000382 36 1 -0.000000328 0.000000020 0.000000020 37 1 0.000001085 -0.000000286 -0.000000084 38 1 0.000001191 -0.000000430 -0.000000015 39 1 0.000001293 -0.000000694 0.000000100 40 1 0.000000170 -0.000000709 0.000000363 41 1 0.000000067 -0.000000439 0.000000240 42 1 -0.000000452 0.000000643 -0.000000310 43 1 0.000000014 0.000000731 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001315 RMS 0.000000522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000043 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 30 DE= 2.18D-11 DEPred=-1.20D-12 R=-1.82D+01 Trust test=-1.82D+01 RLast= 2.00D-05 DXMaxT set to 9.66D-02 ITU= -1 -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 0 Eigenvalues --- 0.00042 0.00235 0.00565 0.00628 0.01068 Eigenvalues --- 0.01325 0.01350 0.01497 0.01567 0.01793 Eigenvalues --- 0.01826 0.01840 0.01929 0.02018 0.02055 Eigenvalues --- 0.02062 0.02123 0.02128 0.02137 0.02165 Eigenvalues --- 0.02167 0.02174 0.02195 0.02200 0.02250 Eigenvalues --- 0.02292 0.02367 0.02379 0.02454 0.02470 Eigenvalues --- 0.02530 0.03657 0.04649 0.05360 0.05500 Eigenvalues --- 0.05735 0.06282 0.06550 0.07299 0.07672 Eigenvalues --- 0.08086 0.08335 0.09303 0.12632 0.13277 Eigenvalues --- 0.15175 0.15764 0.15864 0.15894 0.15967 Eigenvalues --- 0.15996 0.16002 0.16006 0.16040 0.16160 Eigenvalues --- 0.16218 0.16476 0.19239 0.21134 0.22055 Eigenvalues --- 0.22971 0.23313 0.23399 0.23526 0.23712 Eigenvalues --- 0.23969 0.24365 0.24687 0.24845 0.24954 Eigenvalues --- 0.25060 0.25224 0.25606 0.25859 0.25999 Eigenvalues --- 0.27013 0.29525 0.33107 0.33360 0.34335 Eigenvalues --- 0.34452 0.34909 0.35059 0.35262 0.35296 Eigenvalues --- 0.35312 0.35388 0.35456 0.35584 0.35756 Eigenvalues --- 0.35860 0.35983 0.36394 0.37197 0.39888 Eigenvalues --- 0.40563 0.41208 0.41481 0.42049 0.42351 Eigenvalues --- 0.43304 0.43768 0.44763 0.45266 0.45442 Eigenvalues --- 0.46103 0.46440 0.46643 0.46856 0.48624 Eigenvalues --- 0.49229 0.51384 0.52098 0.52340 0.52966 Eigenvalues --- 0.53766 0.54106 0.55024 0.56778 0.57272 Eigenvalues --- 0.60443 0.66319 1.26216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.33961650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.20404401D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 -0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53340 -0.00000 0.00000 0.00000 0.00000 2.53340 R14 2.53372 -0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 -0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 -0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R42 2.65013 -0.00000 0.00000 0.00000 0.00000 2.65013 R43 2.70214 -0.00000 0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 -0.00000 0.00000 0.00000 0.00000 2.61898 R45 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 -0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A3 1.78693 -0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 -0.00000 0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 -0.00000 0.00000 -0.00000 -0.00000 1.91777 A18 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A19 1.88893 0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 0.00000 0.00000 0.00000 0.00000 1.82875 A22 1.95189 -0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A24 1.90507 -0.00000 0.00000 0.00000 0.00000 1.90507 A25 1.95144 0.00000 0.00000 0.00000 0.00000 1.95144 A26 1.86713 -0.00000 0.00000 -0.00000 -0.00000 1.86713 A27 2.08514 -0.00000 0.00000 0.00000 0.00000 2.08514 A28 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A29 2.07149 0.00000 0.00000 -0.00000 -0.00000 2.07149 A30 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A31 2.13204 -0.00000 0.00000 0.00000 0.00000 2.13204 A32 2.07156 -0.00000 0.00000 -0.00000 -0.00000 2.07156 A33 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A34 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A35 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A36 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A37 2.07023 -0.00000 0.00000 -0.00000 -0.00000 2.07023 A38 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A39 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A40 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 A41 2.10255 -0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A43 2.22333 -0.00000 0.00000 0.00000 0.00000 2.22333 A44 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 A45 2.01210 -0.00000 0.00000 -0.00000 -0.00000 2.01210 A46 1.96708 -0.00000 0.00000 0.00000 0.00000 1.96708 A47 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A48 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A49 1.94895 0.00000 0.00000 -0.00000 -0.00000 1.94895 A50 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A51 2.23157 -0.00000 0.00000 -0.00000 -0.00000 2.23157 A52 2.00110 -0.00000 0.00000 0.00000 0.00000 2.00110 A53 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A54 2.18674 -0.00000 0.00000 -0.00000 -0.00000 2.18674 A55 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10471 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A59 2.10629 0.00000 0.00000 -0.00000 -0.00000 2.10629 A60 2.07211 0.00000 0.00000 0.00000 0.00000 2.07212 A61 2.08825 0.00000 0.00000 -0.00000 -0.00000 2.08825 A62 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A64 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A65 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A68 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 -0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A71 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A73 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D2 3.07903 -0.00000 0.00000 -0.00000 -0.00000 3.07903 D3 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12417 -0.00000 0.00000 -0.00000 -0.00000 3.12417 D5 -2.87971 0.00000 0.00000 0.00000 0.00000 -2.87971 D6 -0.81822 0.00000 0.00000 0.00000 0.00000 -0.81821 D7 1.28149 -0.00000 0.00000 0.00000 0.00000 1.28149 D8 0.00389 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0.13009 0.00000 0.00000 -0.00000 -0.00000 0.13009 D46 -3.01019 0.00000 0.00000 -0.00000 -0.00000 -3.01019 D47 -1.92022 -0.00000 0.00000 -0.00000 -0.00000 -1.92022 D48 1.22269 -0.00000 0.00000 -0.00000 -0.00000 1.22269 D49 2.27818 -0.00000 0.00000 -0.00000 -0.00000 2.27818 D50 -0.86209 -0.00000 0.00000 -0.00000 -0.00000 -0.86210 D51 -3.06242 -0.00000 0.00000 -0.00000 -0.00000 -3.06243 D52 0.00816 0.00000 0.00000 -0.00000 -0.00000 0.00816 D53 -0.02674 -0.00000 0.00000 0.00000 0.00000 -0.02674 D54 3.04385 0.00000 0.00000 0.00000 0.00000 3.04385 D55 0.02525 0.00000 0.00000 0.00000 0.00000 0.02525 D56 3.11088 0.00000 0.00000 0.00000 0.00000 3.11088 D57 -3.00813 0.00000 0.00000 -0.00000 -0.00000 -3.00813 D58 0.07750 0.00000 0.00000 -0.00000 -0.00000 0.07750 D59 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D60 -0.05677 0.00000 0.00000 -0.00000 -0.00000 -0.05677 D61 0.06503 -0.00000 0.00000 -0.00000 -0.00000 0.06503 D62 -3.12984 -0.00000 0.00000 -0.00000 -0.00000 -3.12984 D63 -3.10546 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0.17486 D82 -2.96897 0.00000 0.00000 0.00005 0.00005 -2.96892 D83 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D84 0.01647 0.00000 0.00000 0.00001 0.00001 0.01648 D85 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12293 0.00000 0.00000 0.00001 0.00001 -3.12293 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D89 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D90 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D91 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13908 D93 3.12665 0.00000 0.00000 -0.00000 -0.00000 3.12665 D94 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D95 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.543939D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184280 5.327269 7.763831 2 9 0 -0.091059 7.405892 1.286582 3 9 0 2.995580 10.136954 4.854870 4 8 0 2.694538 5.903335 5.077577 5 1 0 1.744033 5.734033 5.026043 6 7 0 4.827388 6.201732 1.542014 7 7 0 4.811188 8.212048 2.581781 8 7 0 4.680978 7.209778 3.479007 9 7 0 1.876920 7.709045 8.781206 10 7 0 -0.081272 9.166742 15.977931 11 6 0 4.898788 7.555518 1.439854 12 6 0 4.681023 6.023308 2.841292 13 6 0 4.408463 7.491483 4.862917 14 6 0 2.904472 7.296046 5.174688 15 6 0 2.055723 8.087011 4.125163 16 6 0 1.302608 7.385036 3.180515 17 6 0 0.628569 8.093702 2.194398 18 6 0 0.631442 9.492823 2.165046 19 6 0 1.414063 10.162260 3.082696 20 6 0 2.129879 9.476749 4.024087 21 6 0 2.547327 7.824944 6.503933 22 6 0 2.193391 7.100949 7.629115 23 6 0 1.759414 5.486598 9.392352 24 6 0 1.643067 6.831177 9.767295 25 6 0 1.278260 7.310264 11.107851 26 6 0 1.209765 6.440091 12.204952 27 6 0 0.859523 6.913515 13.460364 28 6 0 0.573979 8.275059 13.633221 29 6 0 0.643903 9.155306 12.543737 30 6 0 0.994570 8.671392 11.293299 31 6 0 0.212710 8.767192 14.926253 32 1 0 5.026492 8.072715 0.498831 33 1 0 4.572942 5.083859 3.362212 34 1 0 1.278154 6.302180 3.151696 35 1 0 -0.021705 10.001365 1.456140 36 1 0 2.557279 8.902117 6.630348 37 1 0 1.596396 4.609773 10.005155 38 1 0 1.441401 5.386102 12.091016 39 1 0 0.809464 6.238550 14.308317 40 1 0 0.422162 10.208148 12.684311 41 1 0 1.051598 9.341812 10.442532 42 1 0 4.706690 8.519502 5.056606 43 1 0 4.980615 6.812628 5.499966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173047 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938510 4.250147 0.000000 5 H 2.802634 4.488457 4.580544 0.966840 0.000000 6 N 6.816282 5.070146 5.460449 4.139842 4.675926 7 N 6.486620 5.134146 3.488356 4.004917 4.639226 8 N 5.304437 5.255239 3.647180 2.864989 3.632739 9 N 2.608137 7.754627 4.749974 4.200709 4.244948 10 N 9.345893 14.796501 11.581486 11.712074 11.621492 11 C 7.233694 4.994443 4.684906 4.563054 5.111853 12 C 5.563235 5.205904 4.880297 2.993574 3.671884 13 C 4.248071 5.748322 2.999137 2.346451 3.196002 14 C 3.331428 4.909445 2.860305 1.411788 1.951563 15 C 4.568655 3.623553 2.370247 2.466499 2.538748 16 C 5.100836 2.351538 3.639047 2.780603 2.515281 17 C 6.410302 1.347248 4.105573 4.168772 3.851040 18 C 7.149093 2.376760 3.638572 5.061979 4.853006 19 C 6.773728 3.617870 2.375381 4.874178 4.847130 20 C 5.586307 4.088392 1.369492 3.768020 3.893677 21 C 2.820908 5.861522 2.875018 2.397653 2.683533 22 C 1.778812 6.748291 4.190139 2.862826 2.974284 23 C 1.690555 8.532963 6.613823 4.434570 4.373341 24 C 2.562912 8.675252 6.073662 4.894889 4.867585 25 C 3.991943 9.916729 7.073835 6.352126 6.299987 26 C 4.680984 11.037923 8.419005 7.300146 7.233305 27 C 6.059839 12.220762 9.434396 8.640536 8.562202 28 C 6.762565 12.395049 9.294636 9.128028 9.050379 29 C 6.314596 11.415961 8.100166 8.397854 8.332533 30 C 5.005568 10.144677 6.899658 7.013361 6.961915 31 C 8.186602 13.710801 10.538186 10.552609 10.467051 32 H 8.270179 5.220587 5.230752 5.577556 6.061322 33 H 5.013901 5.608297 5.499988 2.672531 3.345712 34 H 4.800344 2.563509 4.533856 2.423683 2.013209 35 H 8.154784 2.601929 4.546840 6.106278 5.837136 36 H 3.768746 6.148839 2.206638 3.379738 3.643064 37 H 2.425685 9.310173 7.683286 5.211549 5.106595 38 H 4.390884 11.097918 8.794764 7.143263 7.080006 39 H 6.749137 13.104932 10.456784 9.427218 9.342835 40 H 7.151165 11.748373 8.241826 9.030920 8.967392 41 H 4.957314 9.427878 5.969362 6.580662 6.544760 42 H 4.886918 6.202549 2.363206 3.300534 4.066585 43 H 3.892411 6.620154 3.925258 2.496271 3.444333 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351486 0.000000 9 N 7.961354 6.877195 6.018748 0.000000 10 N 15.533252 14.293511 13.517834 7.599490 0.000000 11 C 1.359511 1.320115 2.079693 7.940448 15.451626 12 C 1.319613 2.207911 1.346993 6.781393 14.322427 13 C 3.587108 2.425899 1.438342 4.670015 12.104039 14 C 4.253404 3.346311 2.457387 3.772718 11.363284 15 C 4.231910 3.160736 2.842362 4.674780 12.092175 16 C 4.063123 3.654116 3.396056 5.639375 12.994747 17 C 4.651369 4.202186 4.342069 6.715086 13.843449 18 C 5.368931 4.391393 4.830894 6.964672 13.835103 19 C 5.450713 3.949012 4.421193 6.221376 13.019761 20 C 4.915586 3.296837 3.456064 5.081235 12.160579 21 C 5.696853 4.545128 3.752475 2.376731 9.923034 22 C 6.693230 5.793357 4.839765 1.340615 8.896310 23 C 8.458823 7.945142 6.817076 2.307938 7.765400 24 C 8.842587 7.973419 6.993912 1.340787 6.855670 25 C 10.263060 9.273008 8.353913 2.435303 5.386327 26 C 11.262427 10.426673 9.422519 3.711789 4.830815 27 C 12.581639 11.646691 10.691996 4.854120 3.507174 28 C 12.984124 11.836058 11.005014 5.055698 2.592704 29 C 12.135198 10.839583 10.111992 4.215286 3.509943 30 C 10.764630 9.521981 8.762937 2.831124 4.832038 31 C 14.388005 13.184847 12.386702 6.453749 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336729 33 H 2.151163 3.232863 2.131864 6.597397 14.053043 34 H 3.898490 4.056443 3.536959 5.833453 13.212346 35 H 6.161029 5.274995 5.830967 7.906712 14.545878 36 H 6.191657 4.684783 4.159935 2.551960 9.716445 37 H 9.197739 8.855381 7.672372 3.343985 7.697700 38 H 11.109077 10.476975 9.380157 4.067012 5.632040 39 H 13.383705 12.546719 11.541484 5.818142 3.486450 40 H 12.633613 11.194154 10.576642 4.857578 3.490831 41 H 10.165427 8.786483 8.136869 2.471252 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942313 43 H 4.007749 3.240816 2.081293 4.604674 11.872334 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946694 3.577624 2.536597 1.564450 0.000000 16 C 3.998935 3.658287 3.533856 2.559416 1.397250 17 C 4.369639 4.596454 4.665969 3.833813 2.400972 18 C 4.742288 5.375309 5.054677 4.364681 2.801239 19 C 4.651595 5.278468 4.389609 3.848757 2.409382 20 C 4.246911 4.453493 3.136378 2.584443 1.395381 21 C 5.589889 4.605810 2.503589 1.474509 2.443133 22 C 6.769990 5.502079 3.565237 2.562793 3.642657 23 C 8.796495 7.193069 5.617188 4.730110 5.881601 24 C 8.970544 7.606007 5.668893 4.785319 5.794917 25 C 10.326595 9.031670 6.987862 6.152007 7.068644 26 C 11.434178 9.995073 8.077288 7.282122 8.289209 27 C 12.697263 11.320823 9.319073 8.542867 9.484407 28 C 12.957621 11.764521 9.603932 8.828162 9.624661 29 C 11.998316 10.965637 8.714081 7.929054 8.602725 30 C 10.657320 9.593681 7.375409 6.555661 7.269781 31 C 14.328658 13.173496 10.977364 10.222665 10.978292 32 H 1.081353 3.131539 4.445789 5.193248 4.687852 33 H 3.148132 1.079632 2.841799 3.310987 3.992169 34 H 4.196457 3.428358 3.760526 2.779420 2.176666 35 H 5.494877 6.313416 6.126338 5.450583 3.886404 36 H 5.851258 5.211024 2.922428 2.195211 2.681773 37 H 9.640934 7.926787 6.531048 5.679836 6.846640 38 H 11.406452 9.821333 8.092064 7.322845 8.433690 39 H 13.566663 12.104874 10.185196 9.430299 10.424327 40 H 12.390095 11.512420 9.189401 8.428324 8.968097 41 H 9.951881 9.053400 6.769370 5.947140 6.518584 42 H 3.747941 3.337553 1.087787 2.181463 2.842932 43 H 4.128328 2.789503 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434011 1.399432 0.000000 19 C 2.781180 2.384325 1.379393 0.000000 20 C 2.402343 2.741262 2.387804 1.366943 0.000000 21 C 3.576024 4.725035 5.027761 4.295602 3.008714 22 C 4.545793 5.741984 6.165776 5.536145 4.317949 23 C 6.511501 7.738627 8.340030 7.860842 6.699016 24 C 6.618787 7.744156 8.118001 7.472109 6.341961 25 C 7.927726 8.971373 9.227985 8.517948 7.456449 26 C 9.074249 10.162845 10.509679 9.854534 8.774648 27 C 10.300191 11.329968 11.588316 10.888427 9.860390 28 C 10.515803 11.440392 11.532792 10.750854 9.808178 29 C 9.551841 10.403656 10.384185 9.545596 8.654241 30 C 8.219906 9.124565 9.172329 8.355397 7.401281 31 C 11.876893 12.756436 12.788678 11.985796 11.092170 32 H 4.640220 4.713503 4.910137 4.908381 4.773795 33 H 4.002938 5.097158 6.033871 5.987220 5.069924 34 H 1.083516 2.132588 3.401752 3.863088 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972037 4.904193 4.898643 3.934557 2.702863 37 H 7.373202 8.607113 9.286691 8.876024 7.729505 38 H 9.133018 10.292466 10.772468 10.196189 9.070983 39 H 11.197571 12.256482 12.573028 11.906957 10.862542 40 H 9.953255 10.702886 10.545636 9.652823 8.857241 41 H 7.525215 8.352751 8.289518 7.414290 6.509787 42 H 4.049013 5.000461 5.090788 4.175687 2.936388 43 H 4.385799 5.613219 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549550 1.469592 0.000000 26 C 6.017351 4.726790 3.020263 2.506566 1.401971 27 C 7.216046 5.984797 4.403932 3.776173 2.422203 28 C 7.411037 6.328533 5.212077 4.262996 2.793624 29 C 6.470867 5.547504 4.963367 3.756133 2.422469 30 C 5.105444 4.162896 3.787017 2.477020 1.402691 31 C 8.790549 7.742589 6.616544 5.692884 4.223533 32 H 6.501454 7.733805 9.821228 9.944517 11.277495 33 H 4.635415 5.285582 6.666388 7.256885 8.706707 34 H 3.894497 4.639286 6.312097 6.646740 8.019766 35 H 6.067697 7.171100 9.302632 9.049688 10.103834 36 H 1.084611 2.091448 4.464418 3.868464 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934246 38 H 6.195686 4.838879 2.719195 2.743828 2.166939 39 H 8.151394 6.875371 5.063058 4.654781 3.407539 40 H 6.956513 6.192491 5.909169 4.626395 3.408205 41 H 4.477796 3.773655 4.057901 2.666284 2.149701 42 H 2.690727 3.866105 6.056702 5.867437 7.059318 43 H 2.820216 3.519236 5.223520 5.417533 6.738209 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793661 2.410231 1.385906 0.000000 31 C 3.716852 2.450166 1.429909 2.452130 3.717370 32 H 12.420392 13.664140 13.870041 12.863081 11.538429 33 H 9.557426 10.913744 11.474716 10.784917 9.411551 34 H 9.054565 10.335261 10.688803 9.836312 8.484061 35 H 11.390178 12.426293 12.313256 11.139733 9.978543 36 H 6.241280 7.313415 7.305267 6.220392 4.923251 37 H 2.887673 4.217663 5.257616 5.292779 4.303285 38 H 1.085141 2.132296 3.387756 3.879156 3.410152 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225041 9.380994 9.523518 8.542108 7.259424 43 H 7.701619 8.964458 9.365201 8.597088 7.273669 31 32 33 34 35 31 C 0.000000 32 H 15.225154 0.000000 33 H 12.895954 4.163882 0.000000 34 H 12.076906 4.921638 3.519126 0.000000 35 H 13.528565 5.488207 6.994694 4.271828 0.000000 36 H 8.621905 6.661863 5.415045 4.527345 5.884890 37 H 6.589076 10.683058 7.294744 7.066501 10.235877 38 H 4.580395 12.427773 9.278466 8.987619 11.685115 39 H 2.670579 14.555047 11.632468 11.166643 13.417454 40 H 2.673299 13.200222 11.418794 10.337315 11.238843 41 H 4.597573 10.783672 8.981145 7.902340 9.074261 42 H 10.847449 4.590774 3.833081 4.505559 6.125111 43 H 10.742817 5.157642 2.779359 4.413971 7.179398 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589874 2.231037 0.000000 39 H 8.312681 4.667909 2.458136 0.000000 40 H 6.550948 6.316526 4.964169 4.306403 0.000000 41 H 4.122275 4.783336 4.303149 4.963181 2.484412 42 H 2.691287 7.031931 8.364403 10.294915 8.910140 43 H 3.393565 6.049979 7.615967 9.762946 9.160997 41 42 43 41 H 0.000000 42 H 6.560799 0.000000 43 H 6.801684 1.784663 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): 0.3397140 0.0578701 0.0550342 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 2815.7465709757 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017390237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000042 0.000024 -0.000013 Rot= 1.000000 -0.000000 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3060 2909. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2110 1831. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000637 -0.000000062 -0.000000136 2 9 -0.000000639 -0.000000158 0.000000367 3 9 -0.000000823 0.000000330 0.000000065 4 8 0.000000257 0.000000206 -0.000000177 5 1 0.000000067 -0.000000001 -0.000000042 6 7 -0.000000389 0.000000855 -0.000000405 7 7 -0.000000689 0.000000790 -0.000000298 8 7 -0.000000394 0.000000687 -0.000000322 9 7 0.000000211 -0.000000113 -0.000000062 10 7 0.000000861 -0.000000997 0.000000344 11 6 -0.000000745 0.000000976 -0.000000406 12 6 -0.000000187 0.000000849 -0.000000406 13 6 -0.000000283 0.000000559 -0.000000402 14 6 -0.000000092 0.000000367 -0.000000140 15 6 -0.000000479 -0.000000038 0.000000068 16 6 -0.000000514 -0.000000022 0.000000010 17 6 -0.000000735 0.000000080 0.000000191 18 6 -0.000000968 -0.000000039 0.000000454 19 6 -0.000001261 -0.000000354 0.000000046 20 6 -0.000000833 0.000000400 0.000000034 21 6 -0.000000097 0.000000038 -0.000000116 22 6 0.000000181 -0.000000034 0.000000134 23 6 0.000000800 -0.000000238 -0.000000065 24 6 0.000000563 -0.000000326 0.000000089 25 6 0.000000620 -0.000000411 0.000000082 26 6 0.000000949 -0.000000520 0.000000111 27 6 0.000001003 -0.000000615 0.000000142 28 6 0.000000745 -0.000000726 0.000000235 29 6 0.000000405 -0.000000642 0.000000297 30 6 0.000000333 -0.000000449 0.000000211 31 6 0.000000771 -0.000000833 0.000000395 32 1 -0.000000954 0.000000978 -0.000000365 33 1 0.000000098 0.000000725 -0.000000443 34 1 -0.000000210 -0.000000018 0.000000054 35 1 -0.000001220 -0.000000254 0.000000468 36 1 -0.000000345 0.000000189 0.000000021 37 1 0.000001085 -0.000000322 -0.000000057 38 1 0.000001181 -0.000000460 -0.000000024 39 1 0.000001279 -0.000000702 0.000000110 40 1 0.000000183 -0.000000686 0.000000370 41 1 0.000000088 -0.000000429 0.000000221 42 1 -0.000000465 0.000000712 -0.000000270 43 1 0.000000000 0.000000708 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000046 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 31 DE= -1.73D-11 DEPred=-3.54D-12 R= 4.88D+00 Trust test= 4.88D+00 RLast= 1.08D-04 DXMaxT set to 9.66D-02 ITU= 0 -1 -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 0 Eigenvalues --- 0.00027 0.00269 0.00566 0.00634 0.01062 Eigenvalues --- 0.01334 0.01371 0.01506 0.01569 0.01793 Eigenvalues --- 0.01826 0.01844 0.01948 0.02018 0.02056 Eigenvalues --- 0.02062 0.02123 0.02125 0.02128 0.02165 Eigenvalues --- 0.02167 0.02170 0.02195 0.02200 0.02248 Eigenvalues --- 0.02292 0.02367 0.02390 0.02454 0.02473 Eigenvalues --- 0.02533 0.03680 0.04653 0.05364 0.05491 Eigenvalues --- 0.05737 0.06282 0.06546 0.07308 0.07638 Eigenvalues --- 0.08070 0.08335 0.09326 0.12623 0.13233 Eigenvalues --- 0.15129 0.15748 0.15867 0.15891 0.15967 Eigenvalues --- 0.15997 0.16002 0.16007 0.16046 0.16153 Eigenvalues --- 0.16226 0.16448 0.19360 0.21201 0.22053 Eigenvalues --- 0.22971 0.23264 0.23399 0.23554 0.23718 Eigenvalues --- 0.23967 0.24392 0.24698 0.24853 0.24959 Eigenvalues --- 0.25061 0.25222 0.25612 0.25854 0.26008 Eigenvalues --- 0.27044 0.29613 0.32941 0.33364 0.34348 Eigenvalues --- 0.34444 0.34911 0.35050 0.35265 0.35295 Eigenvalues --- 0.35312 0.35388 0.35462 0.35594 0.35753 Eigenvalues --- 0.35876 0.35987 0.36457 0.37571 0.39901 Eigenvalues --- 0.40550 0.41240 0.41545 0.42073 0.42355 Eigenvalues --- 0.43332 0.43803 0.44782 0.45305 0.45450 Eigenvalues --- 0.46037 0.46445 0.46663 0.46846 0.48559 Eigenvalues --- 0.49230 0.51389 0.52053 0.52282 0.52904 Eigenvalues --- 0.53748 0.54090 0.55215 0.56757 0.57421 Eigenvalues --- 0.60556 0.66370 1.26260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.83149796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25266 0.74734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 -0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 -0.00000 -0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 -0.00000 0.00000 -0.00000 2.58796 R5 1.82706 0.00000 0.00000 -0.00000 0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 0.00000 2.66789 R7 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 0.00000 -0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 -0.00000 0.00000 -0.00000 2.71807 R13 2.53340 -0.00000 -0.00000 -0.00000 -0.00000 2.53340 R14 2.53372 0.00000 0.00000 -0.00000 0.00000 2.53372 R15 2.19736 -0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04346 0.00000 -0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R21 2.95638 0.00000 -0.00000 0.00000 -0.00000 2.95638 R22 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 0.00000 -0.00000 0.00000 2.64042 R24 2.63689 0.00000 0.00000 -0.00000 0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 0.00000 -0.00000 0.00000 0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 -0.00000 0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 0.00000 -0.00000 2.05951 R30 2.58315 -0.00000 -0.00000 0.00000 -0.00000 2.58315 R31 2.61539 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.07750 D59 3.13810 -0.00000 -0.00000 0.00000 -0.00000 3.13810 D60 -0.05677 -0.00000 0.00000 -0.00000 -0.00000 -0.05677 D61 0.06503 -0.00000 0.00000 -0.00000 -0.00000 0.06503 D62 -3.12984 -0.00000 0.00000 -0.00000 -0.00000 -3.12984 D63 -3.10546 0.00000 0.00000 0.00000 0.00000 -3.10546 D64 0.09118 -0.00000 -0.00000 0.00000 0.00000 0.09118 D65 0.09010 0.00000 -0.00000 0.00000 0.00000 0.09010 D66 -2.99644 0.00000 -0.00000 0.00000 0.00000 -2.99644 D67 -0.03922 -0.00000 0.00000 -0.00000 -0.00000 -0.03922 D68 3.04468 0.00000 0.00000 -0.00000 0.00000 3.04468 D69 3.04017 0.00000 -0.00000 0.00000 -0.00000 3.04017 D70 -0.04410 -0.00000 -0.00000 0.00000 -0.00000 -0.04410 D71 0.07166 -0.00000 -0.00000 0.00000 -0.00000 0.07166 D72 -3.13024 -0.00000 -0.00000 0.00000 -0.00000 -3.13024 D73 -3.07123 -0.00000 -0.00000 0.00000 -0.00000 -3.07123 D74 0.01006 -0.00000 -0.00000 0.00000 -0.00000 0.01006 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00763 D76 3.13341 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.01041 D95 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D106 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.142180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184288 5.327269 7.763832 2 9 0 -0.091057 7.405871 1.286580 3 9 0 2.995562 10.136956 4.854868 4 8 0 2.694548 5.903336 5.077579 5 1 0 1.744043 5.734028 5.026043 6 7 0 4.827397 6.201742 1.542016 7 7 0 4.811182 8.212059 2.581780 8 7 0 4.680980 7.209789 3.479008 9 7 0 1.876918 7.709044 8.781206 10 7 0 -0.081264 9.166746 15.977932 11 6 0 4.898787 7.555528 1.439854 12 6 0 4.681033 6.023319 2.841294 13 6 0 4.408463 7.491494 4.862917 14 6 0 2.904473 7.296048 5.174689 15 6 0 2.055719 8.087006 4.125162 16 6 0 1.302609 7.385026 3.180515 17 6 0 0.628566 8.093686 2.194396 18 6 0 0.631429 9.492807 2.165044 19 6 0 1.414046 10.162250 3.082693 20 6 0 2.129866 9.476745 4.024085 21 6 0 2.547325 7.824945 6.503933 22 6 0 2.193392 7.100949 7.629115 23 6 0 1.759420 5.486597 9.392352 24 6 0 1.643067 6.831175 9.767295 25 6 0 1.278259 7.310262 11.107851 26 6 0 1.209722 6.440083 12.204945 27 6 0 0.859481 6.913509 13.460356 28 6 0 0.573981 8.275060 13.633222 29 6 0 0.643948 9.155314 12.543745 30 6 0 0.994612 8.671398 11.293307 31 6 0 0.212715 8.767195 14.926254 32 1 0 5.026487 8.072724 0.498830 33 1 0 4.572958 5.083869 3.362215 34 1 0 1.278163 6.302169 3.151696 35 1 0 -0.021720 10.001344 1.456137 36 1 0 2.557271 8.902118 6.630347 37 1 0 1.596408 4.609771 10.005156 38 1 0 1.441320 5.386086 12.091003 39 1 0 0.809388 6.238537 14.308303 40 1 0 0.422241 10.208162 12.684326 41 1 0 1.051673 9.341824 10.442547 42 1 0 4.706683 8.519516 5.056605 43 1 0 4.980618 6.812644 5.499967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173045 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938510 4.250148 0.000000 5 H 2.802633 4.488456 4.580543 0.966840 0.000000 6 N 6.816283 5.070144 5.460450 4.139842 4.675924 7 N 6.486621 5.134144 3.488357 4.004917 4.639225 8 N 5.304438 5.255238 3.647181 2.864989 3.632738 9 N 2.608137 7.754628 4.749974 4.200709 4.244949 10 N 9.345895 14.796506 11.581482 11.712074 11.621496 11 C 7.233695 4.994441 4.684908 4.563053 5.111852 12 C 5.563236 5.205903 4.880298 2.993574 3.671883 13 C 4.248073 5.748321 2.999138 2.346451 3.196002 14 C 3.331429 4.909445 2.860305 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100835 2.351538 3.639047 2.780603 2.515280 17 C 6.410300 1.347248 4.105573 4.168772 3.851039 18 C 7.149091 2.376760 3.638572 5.061979 4.853005 19 C 6.773726 3.617870 2.375381 4.874178 4.847129 20 C 5.586306 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861523 2.875018 2.397654 2.683533 22 C 1.778811 6.748291 4.190139 2.862826 2.974285 23 C 1.690555 8.532961 6.613823 4.434569 4.373341 24 C 2.562912 8.675251 6.073662 4.894889 4.867586 25 C 3.991944 9.916730 7.073834 6.352126 6.299989 26 C 4.680985 11.037910 8.419010 7.300147 7.233300 27 C 6.059840 12.220751 9.434399 8.640537 8.562199 28 C 6.762566 12.395053 9.294633 9.128029 9.050382 29 C 6.314598 11.415978 8.100157 8.397855 8.332542 30 C 5.005569 10.144694 6.899649 7.013361 6.961924 31 C 8.186603 13.710805 10.538183 10.552610 10.467055 32 H 8.270180 5.220585 5.230753 5.577556 6.061320 33 H 5.013903 5.608297 5.499989 2.672531 3.345712 34 H 4.800343 2.563509 4.533856 2.423683 2.013208 35 H 8.154781 2.601929 4.546840 6.106278 5.837134 36 H 3.768746 6.148841 2.206638 3.379738 3.643065 37 H 2.425684 9.310171 7.683286 5.211549 5.106595 38 H 4.390885 11.097894 8.794776 7.143265 7.079997 39 H 6.749138 13.104912 10.456790 9.427219 9.342829 40 H 7.151167 11.748401 8.241812 9.030920 8.967404 41 H 4.957316 9.427909 5.969346 6.580663 6.544775 42 H 4.886920 6.202548 2.363207 3.300534 4.066585 43 H 3.892414 6.620154 3.925259 2.496271 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351486 0.000000 9 N 7.961354 6.877195 6.018748 0.000000 10 N 15.533250 14.293508 13.517831 7.599490 0.000000 11 C 1.359511 1.320115 2.079693 7.940448 15.451623 12 C 1.319613 2.207911 1.346993 6.781393 14.322426 13 C 3.587108 2.425899 1.438342 4.670015 12.104036 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231910 3.160735 2.842362 4.674780 12.092175 16 C 4.063123 3.654115 3.396056 5.639376 12.994750 17 C 4.651369 4.202185 4.342069 6.715087 13.843453 18 C 5.368931 4.391392 4.830894 6.964672 13.835105 19 C 5.450713 3.949012 4.421193 6.221376 13.019761 20 C 4.915586 3.296837 3.456065 5.081235 12.160578 21 C 5.696853 4.545128 3.752475 2.376731 9.923033 22 C 6.693230 5.793357 4.839766 1.340615 8.896309 23 C 8.458823 7.945143 6.817078 2.307938 7.765403 24 C 8.842587 7.973420 6.993913 1.340788 6.855671 25 C 10.263060 9.273008 8.353913 2.435303 5.386327 26 C 11.262434 10.426683 9.422529 3.711792 4.830815 27 C 12.581645 11.646699 10.692004 4.854122 3.507174 28 C 12.984123 11.836056 11.005013 5.055698 2.592704 29 C 12.135192 10.839572 10.111981 4.215283 3.509943 30 C 10.764623 9.521970 8.762927 2.831120 4.832038 31 C 14.388003 13.184844 12.386700 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336726 33 H 2.151163 3.232863 2.131864 6.597396 14.053042 34 H 3.898489 4.056441 3.536958 5.833454 13.212350 35 H 6.161030 5.274994 5.830967 7.906712 14.545880 36 H 6.191657 4.684783 4.159934 2.551960 9.716442 37 H 9.197739 8.855381 7.672372 3.343985 7.697705 38 H 11.109092 10.476994 9.380178 4.067017 5.632040 39 H 13.383714 12.546732 11.541498 5.818145 3.486450 40 H 12.633601 11.194136 10.576624 4.857574 3.490832 41 H 10.165414 8.786463 8.136849 2.471245 5.652848 42 H 4.211767 2.496039 2.050575 4.747324 11.942309 43 H 4.007749 3.240816 2.081293 4.604674 11.872330 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946693 3.577625 2.536597 1.564450 0.000000 16 C 3.998933 3.658287 3.533856 2.559416 1.397250 17 C 4.369638 4.596454 4.665968 3.833813 2.400972 18 C 4.742288 5.375310 5.054677 4.364681 2.801239 19 C 4.651596 5.278469 4.389609 3.848757 2.409382 20 C 4.246911 4.453494 3.136378 2.584443 1.395381 21 C 5.589889 4.605810 2.503589 1.474509 2.443134 22 C 6.769990 5.502079 3.565237 2.562793 3.642657 23 C 8.796496 7.193070 5.617190 4.730111 5.881600 24 C 8.970545 7.606008 5.668894 4.785320 5.794916 25 C 10.326595 9.031670 6.987863 6.152007 7.068644 26 C 11.434186 9.995081 8.077300 7.282126 8.289207 27 C 12.697270 11.320829 9.319082 8.542869 9.484404 28 C 12.957619 11.764520 9.603930 8.828162 9.624662 29 C 11.998307 10.965629 8.714069 7.929051 8.602728 30 C 10.657312 9.593673 7.375396 6.555658 7.269784 31 C 14.328656 13.173495 10.977361 10.222664 10.978292 32 H 1.081353 3.131539 4.445789 5.193248 4.687852 33 H 3.148132 1.079632 2.841799 3.310988 3.992169 34 H 4.196455 3.428357 3.760525 2.779420 2.176666 35 H 5.494877 6.313417 6.126338 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681774 37 H 9.640934 7.926787 6.531049 5.679836 6.846639 38 H 11.406469 9.821350 8.092089 7.322852 8.433686 39 H 13.566673 12.104885 10.185212 9.430303 10.424324 40 H 12.390080 11.512407 9.189380 8.428318 8.968101 41 H 9.951865 9.053385 6.769345 5.947134 6.518590 42 H 3.747941 3.337553 1.087787 2.181463 2.842932 43 H 4.128328 2.789503 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434011 1.399432 0.000000 19 C 2.781180 2.384325 1.379392 0.000000 20 C 2.402343 2.741262 2.387804 1.366943 0.000000 21 C 3.576024 4.725036 5.027761 4.295602 3.008714 22 C 4.545793 5.741984 6.165776 5.536145 4.317949 23 C 6.511500 7.738625 8.340028 7.860840 6.699015 24 C 6.618786 7.744155 8.118000 7.472109 6.341961 25 C 7.927726 8.971373 9.227985 8.517948 7.456449 26 C 9.074242 10.162835 10.509670 9.854529 8.774648 27 C 10.300186 11.329960 11.588308 10.888423 9.860389 28 C 10.515805 11.440394 11.532794 10.750853 9.808177 29 C 9.551850 10.403669 10.384195 9.545600 8.654240 30 C 8.219916 9.124578 9.172340 8.355402 7.401282 31 C 11.876895 12.756439 12.788679 11.985796 11.092169 32 H 4.640219 4.713501 4.910137 4.908381 4.773795 33 H 4.002939 5.097159 6.033872 5.987221 5.069925 34 H 1.083516 2.132588 3.401752 3.863088 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972038 4.904195 4.898644 3.934558 2.702864 37 H 7.373200 8.607111 9.286689 8.876022 7.729504 38 H 9.133005 10.292448 10.772453 10.196182 9.070983 39 H 11.197561 12.256468 12.573014 11.906949 10.862540 40 H 9.953269 10.702906 10.545653 9.652831 8.857241 41 H 7.525233 8.352775 8.289539 7.414301 6.509789 42 H 4.049012 5.000461 5.090788 4.175687 2.936388 43 H 4.385799 5.613219 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017355 4.726792 3.020262 2.506567 1.401971 27 C 7.216049 5.984799 4.403933 3.776173 2.422203 28 C 7.411036 6.328533 5.212079 4.262996 2.793625 29 C 6.470863 5.547502 4.963370 3.756133 2.422469 30 C 5.105439 4.162894 3.787020 2.477020 1.402691 31 C 8.790548 7.742589 6.616546 5.692884 4.223533 32 H 6.501454 7.733805 9.821228 9.944517 11.277495 33 H 4.635415 5.285583 6.666389 7.256886 8.706707 34 H 3.894497 4.639286 6.312096 6.646740 8.019767 35 H 6.067697 7.171100 9.302629 9.049687 10.103834 36 H 1.084611 2.091448 4.464418 3.868464 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934248 38 H 6.195694 4.838884 2.719192 2.743830 2.166940 39 H 8.151399 6.875374 5.063057 4.654781 3.407539 40 H 6.956506 6.192488 5.909172 4.626395 3.408205 41 H 4.477787 3.773651 4.057905 2.666284 2.149701 42 H 2.690727 3.866106 6.056704 5.867439 7.059318 43 H 2.820216 3.519236 5.223522 5.417535 6.738209 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452130 3.717370 32 H 12.420400 13.664146 13.870040 12.863073 11.538421 33 H 9.557434 10.913750 11.474716 10.784910 9.411544 34 H 9.054558 10.335255 10.688805 9.836323 8.484072 35 H 11.390166 12.426283 12.313258 11.139746 9.978557 36 H 6.241285 7.313418 7.305265 6.220385 4.923244 37 H 2.887670 4.217662 5.257620 5.292785 4.303291 38 H 1.085141 2.132295 3.387756 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398026 2.148502 1.084675 42 H 8.225056 9.381005 9.523515 8.542092 7.259407 43 H 7.701636 8.964471 9.365199 8.597071 7.273651 31 32 33 34 35 31 C 0.000000 32 H 15.225152 0.000000 33 H 12.895953 4.163883 0.000000 34 H 12.076909 4.921636 3.519126 0.000000 35 H 13.528567 5.488207 6.994695 4.271827 0.000000 36 H 8.621903 6.661863 5.415044 4.527347 5.884891 37 H 6.589080 10.683058 7.294744 7.066499 10.235874 38 H 4.580394 12.427788 9.278482 8.987604 11.685095 39 H 2.670579 14.555058 11.632478 11.166632 13.417437 40 H 2.673299 13.200208 11.418782 10.337332 11.238866 41 H 4.597573 10.783657 8.981132 7.902361 9.074287 42 H 10.847445 4.590774 3.833081 4.505558 6.125111 43 H 10.742814 5.157642 2.779358 4.413971 7.179398 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589885 2.231025 0.000000 39 H 8.312687 4.667906 2.458135 0.000000 40 H 6.550937 6.316535 4.964169 4.306403 0.000000 41 H 4.122261 4.783344 4.303149 4.963181 2.484412 42 H 2.691286 7.031933 8.364432 10.294935 8.910113 43 H 3.393563 6.049980 7.616000 9.762968 9.160970 41 42 43 41 H 0.000000 42 H 6.560767 0.000000 43 H 6.801651 1.784663 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): 0.3397140 0.0578700 0.0550342 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 2815.7465662103 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017342728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000034 -0.000020 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2290 2110. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2468 1721. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000641 -0.000000070 -0.000000172 2 9 -0.000000653 -0.000000163 0.000000352 3 9 -0.000000884 0.000000274 -0.000000005 4 8 0.000000210 0.000000191 -0.000000169 5 1 0.000000117 0.000000013 -0.000000037 6 7 -0.000000395 0.000000881 -0.000000400 7 7 -0.000000698 0.000000829 -0.000000341 8 7 -0.000000369 0.000000708 -0.000000314 9 7 0.000000201 -0.000000138 0.000000041 10 7 0.000000846 -0.000000985 0.000000376 11 6 -0.000000734 0.000000940 -0.000000372 12 6 -0.000000200 0.000000796 -0.000000445 13 6 -0.000000257 0.000000582 -0.000000361 14 6 -0.000000131 0.000000260 -0.000000128 15 6 -0.000000494 0.000000147 0.000000027 16 6 -0.000000503 -0.000000025 0.000000038 17 6 -0.000000759 -0.000000070 0.000000187 18 6 -0.000000979 -0.000000007 0.000000402 19 6 -0.000001134 -0.000000306 0.000000201 20 6 -0.000000814 0.000000371 0.000000064 21 6 -0.000000087 0.000000089 -0.000000109 22 6 0.000000190 -0.000000048 0.000000064 23 6 0.000000786 -0.000000197 -0.000000022 24 6 0.000000554 -0.000000303 0.000000082 25 6 0.000000628 -0.000000407 0.000000073 26 6 0.000000962 -0.000000492 0.000000078 27 6 0.000001027 -0.000000633 0.000000141 28 6 0.000000744 -0.000000720 0.000000229 29 6 0.000000391 -0.000000644 0.000000266 30 6 0.000000327 -0.000000491 0.000000218 31 6 0.000000786 -0.000000846 0.000000360 32 1 -0.000000957 0.000000977 -0.000000353 33 1 0.000000096 0.000000726 -0.000000442 34 1 -0.000000208 -0.000000016 0.000000051 35 1 -0.000001256 -0.000000228 0.000000431 36 1 -0.000000339 0.000000168 0.000000024 37 1 0.000001086 -0.000000314 -0.000000064 38 1 0.000001194 -0.000000451 -0.000000022 39 1 0.000001291 -0.000000698 0.000000115 40 1 0.000000170 -0.000000690 0.000000370 41 1 0.000000072 -0.000000434 0.000000233 42 1 -0.000000462 0.000000713 -0.000000273 43 1 -0.000000005 0.000000709 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001291 RMS 0.000000519 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 0.000000030 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 DE= 1.36D-12 DEPred=-1.14D-11 R=-1.19D-01 Trust test=-1.19D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -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 0 Eigenvalues --- 0.00040 0.00225 0.00568 0.00623 0.01053 Eigenvalues --- 0.01327 0.01335 0.01499 0.01570 0.01793 Eigenvalues --- 0.01826 0.01840 0.01919 0.02017 0.02054 Eigenvalues --- 0.02062 0.02110 0.02123 0.02128 0.02164 Eigenvalues --- 0.02167 0.02169 0.02195 0.02200 0.02259 Eigenvalues --- 0.02292 0.02369 0.02395 0.02455 0.02470 Eigenvalues --- 0.02535 0.03695 0.04648 0.05345 0.05491 Eigenvalues --- 0.05739 0.06254 0.06528 0.07294 0.07526 Eigenvalues --- 0.08054 0.08335 0.09269 0.12631 0.13205 Eigenvalues --- 0.15110 0.15698 0.15842 0.15875 0.15966 Eigenvalues --- 0.15998 0.16002 0.16007 0.16033 0.16137 Eigenvalues --- 0.16222 0.16427 0.19339 0.21052 0.22051 Eigenvalues --- 0.22969 0.23247 0.23368 0.23531 0.23718 Eigenvalues --- 0.23964 0.24389 0.24652 0.24864 0.24967 Eigenvalues --- 0.25060 0.25223 0.25608 0.25856 0.26017 Eigenvalues --- 0.27042 0.29655 0.32774 0.33359 0.34336 Eigenvalues --- 0.34420 0.34912 0.35031 0.35266 0.35294 Eigenvalues --- 0.35313 0.35387 0.35466 0.35590 0.35752 Eigenvalues --- 0.35861 0.35993 0.36398 0.37383 0.39947 Eigenvalues --- 0.40553 0.41229 0.41580 0.42080 0.42355 Eigenvalues --- 0.43316 0.43828 0.44798 0.45213 0.45438 Eigenvalues --- 0.46001 0.46447 0.46636 0.46836 0.48473 Eigenvalues --- 0.49225 0.51390 0.51996 0.52271 0.52926 Eigenvalues --- 0.53733 0.54083 0.55213 0.56656 0.57686 Eigenvalues --- 0.60515 0.66319 1.26295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.84686213D-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: 0.80813 0.19187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 -0.00000 0.00000 0.00000 1.82706 R6 2.66789 0.00000 -0.00000 0.00000 0.00000 2.66789 R7 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 -0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 -0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53340 0.00000 0.00000 0.00000 0.00000 2.53340 R14 2.53372 0.00000 -0.00000 0.00000 0.00000 2.53372 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 -0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 -0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 0.00000 -0.00000 0.00000 0.00000 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0.00000 1.78426 A5 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 0.00000 -0.00000 0.00000 0.00000 2.24983 A8 1.95651 0.00000 -0.00000 0.00000 -0.00000 1.95651 A9 2.01169 -0.00000 0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 0.00000 -0.00000 0.00000 0.00000 2.12085 A12 1.92522 -0.00000 -0.00000 0.00000 0.00000 1.92522 A13 2.21908 0.00000 -0.00000 0.00000 0.00000 2.21908 A14 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 -0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 0.00000 -0.00000 0.00000 0.00000 1.88018 A17 1.91777 0.00000 -0.00000 0.00000 0.00000 1.91777 A18 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 -0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.96042 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0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 -0.00000 0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 -0.00000 0.00000 0.00220 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 -0.00000 0.00000 0.00000 -0.00155 D103 0.00132 0.00000 0.00000 -0.00000 0.00000 0.00132 D104 3.14093 0.00000 -0.00000 0.00000 0.00000 3.14093 D105 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D106 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.389831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184284 5.327270 7.763832 2 9 0 -0.091044 7.405875 1.286563 3 9 0 2.995556 10.136958 4.854869 4 8 0 2.694538 5.903337 5.077578 5 1 0 1.744033 5.734031 5.026043 6 7 0 4.827397 6.201739 1.542022 7 7 0 4.811185 8.212056 2.581785 8 7 0 4.680977 7.209787 3.479013 9 7 0 1.876911 7.709044 8.781206 10 7 0 -0.081255 9.166743 15.977938 11 6 0 4.898791 7.555525 1.439860 12 6 0 4.681029 6.023316 2.841299 13 6 0 4.408456 7.491492 4.862921 14 6 0 2.904464 7.296049 5.174688 15 6 0 2.055716 8.087009 4.125158 16 6 0 1.302612 7.385029 3.180506 17 6 0 0.628575 8.093689 2.194383 18 6 0 0.631439 9.492810 2.165030 19 6 0 1.414051 10.162252 3.082685 20 6 0 2.129864 9.476748 4.024082 21 6 0 2.547314 7.824946 6.503932 22 6 0 2.193384 7.100950 7.629115 23 6 0 1.759420 5.486597 9.392353 24 6 0 1.643065 6.831175 9.767296 25 6 0 1.278260 7.310262 11.107854 26 6 0 1.209735 6.440084 12.204949 27 6 0 0.859497 6.913509 13.460361 28 6 0 0.573987 8.275059 13.633226 29 6 0 0.643940 9.155310 12.543747 30 6 0 0.994603 8.671396 11.293308 31 6 0 0.212723 8.767192 14.926259 32 1 0 5.026496 8.072721 0.498836 33 1 0 4.572950 5.083867 3.362220 34 1 0 1.278165 6.302172 3.151687 35 1 0 -0.021705 10.001348 1.456119 36 1 0 2.557258 8.902120 6.630346 37 1 0 1.596411 4.609771 10.005158 38 1 0 1.441343 5.386089 12.091007 39 1 0 0.809415 6.238539 14.308309 40 1 0 0.422225 10.208157 12.684327 41 1 0 1.051653 9.341820 10.442546 42 1 0 4.706677 8.519514 5.056610 43 1 0 4.980608 6.812642 5.499973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173056 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938510 4.250148 0.000000 5 H 2.802635 4.488461 4.580543 0.966840 0.000000 6 N 6.816279 5.070134 5.460453 4.139841 4.675927 7 N 6.486617 5.134138 3.488361 4.004917 4.639227 8 N 5.304434 5.255233 3.647185 2.864989 3.632740 9 N 2.608137 7.754639 4.749974 4.200709 4.244948 10 N 9.345895 14.796528 11.581482 11.712075 11.621496 11 C 7.233692 4.994432 4.684911 4.563053 5.111854 12 C 5.563231 5.205895 4.880300 2.993574 3.671885 13 C 4.248068 5.748318 2.999140 2.346451 3.196002 14 C 3.331428 4.909444 2.860305 1.411788 1.951563 15 C 4.568658 3.623553 2.370247 2.466499 2.538748 16 C 5.100843 2.351538 3.639048 2.780602 2.515284 17 C 6.410310 1.347248 4.105573 4.168772 3.851043 18 C 7.149100 2.376759 3.638572 5.061979 4.853007 19 C 6.773732 3.617869 2.375381 4.874177 4.847130 20 C 5.586310 4.088393 1.369492 3.768020 3.893677 21 C 2.820909 5.861526 2.875018 2.397653 2.683532 22 C 1.778812 6.748300 4.190139 2.862826 2.974284 23 C 1.690555 8.532976 6.613823 4.434570 4.373343 24 C 2.562912 8.675266 6.073662 4.894889 4.867587 25 C 3.991944 9.916747 7.073834 6.352126 6.299989 26 C 4.680985 11.037931 8.419008 7.300147 7.233303 27 C 6.059840 12.220774 9.434398 8.640537 8.562201 28 C 6.762566 12.395073 9.294634 9.128029 9.050382 29 C 6.314598 11.415994 8.100159 8.397855 8.332540 30 C 5.005569 10.144709 6.899651 7.013361 6.961923 31 C 8.186603 13.710826 10.538183 10.552610 10.467055 32 H 8.270177 5.220575 5.230757 5.577556 6.061323 33 H 5.013896 5.608289 5.499991 2.672530 3.345713 34 H 4.800351 2.563509 4.533856 2.423682 2.013213 35 H 8.154792 2.601929 4.546840 6.106278 5.837138 36 H 3.768746 6.148842 2.206637 3.379738 3.643063 37 H 2.425684 9.310188 7.683286 5.211549 5.106598 38 H 4.390885 11.097917 8.794773 7.143265 7.080000 39 H 6.749138 13.104937 10.456788 9.427219 9.342832 40 H 7.151167 11.748415 8.241815 9.030920 8.967402 41 H 4.957316 9.427919 5.969350 6.580663 6.544772 42 H 4.886915 6.202545 2.363210 3.300534 4.066585 43 H 3.892404 6.620151 3.925261 2.496271 3.444333 6 7 8 9 10 6 N 0.000000 7 N 2.263348 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877194 6.018745 0.000000 10 N 15.533247 14.293505 13.517827 7.599490 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451621 12 C 1.319613 2.207911 1.346993 6.781390 14.322421 13 C 3.587108 2.425899 1.438342 4.670011 12.104031 14 C 4.253404 3.346311 2.457387 3.772718 11.363284 15 C 4.231908 3.160735 2.842361 4.674785 12.092182 16 C 4.063116 3.654111 3.396052 5.639384 12.994762 17 C 4.651361 4.202180 4.342064 6.715097 13.843471 18 C 5.368924 4.391388 4.830891 6.964683 13.835124 19 C 5.450709 3.949010 4.421191 6.221383 13.019774 20 C 4.915585 3.296838 3.456065 5.081240 12.160585 21 C 5.696852 4.545129 3.752475 2.376732 9.923033 22 C 6.693228 5.793356 4.839763 1.340615 8.896310 23 C 8.458819 7.945139 6.817072 2.307938 7.765402 24 C 8.842584 7.973417 6.993909 1.340788 6.855671 25 C 10.263057 9.273006 8.353909 2.435303 5.386327 26 C 11.262428 10.426677 9.422522 3.711791 4.830815 27 C 12.581639 11.646693 10.691997 4.854122 3.507174 28 C 12.984120 11.836053 11.005008 5.055698 2.592704 29 C 12.135191 10.839573 10.111980 4.215284 3.509943 30 C 10.764623 9.521971 8.762926 2.831121 4.832038 31 C 14.388000 13.184841 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336725 33 H 2.151163 3.232863 2.131864 6.597393 14.053037 34 H 3.898481 4.056437 3.536953 5.833461 13.212361 35 H 6.161022 5.274989 5.830963 7.906725 14.545904 36 H 6.191657 4.684785 4.159936 2.551960 9.716442 37 H 9.197734 8.855377 7.672366 3.343985 7.697705 38 H 11.109084 10.476986 9.380168 4.067017 5.632040 39 H 13.383707 12.546725 11.541489 5.818144 3.486450 40 H 12.633602 11.194139 10.576625 4.857575 3.490832 41 H 10.165416 8.786467 8.136851 2.471246 5.652848 42 H 4.211767 2.496038 2.050575 4.747321 11.942303 43 H 4.007749 3.240816 2.081294 4.604667 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998928 3.658281 3.533854 2.559416 1.397250 17 C 4.369631 4.596447 4.665966 3.833813 2.400972 18 C 4.742282 5.375305 5.054676 4.364681 2.801239 19 C 4.651593 5.278465 4.389608 3.848757 2.409381 20 C 4.246911 4.453493 3.136378 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443136 22 C 6.769989 5.502077 3.565234 2.562794 3.642661 23 C 8.796492 7.193065 5.617184 4.730111 5.881606 24 C 8.970543 7.606004 5.668889 4.785320 5.794922 25 C 10.326592 9.031666 6.987858 6.152008 7.068650 26 C 11.434181 9.995074 8.077292 7.282125 8.289214 27 C 12.697265 11.320822 9.319074 8.542869 9.484412 28 C 12.957617 11.764515 9.603925 8.828162 9.624669 29 C 11.998308 10.965627 8.714067 7.929051 8.602734 30 C 10.657312 9.593671 7.375395 6.555659 7.269790 31 C 14.328654 13.173491 10.977356 10.222664 10.978299 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992167 34 H 4.196449 3.428350 3.760522 2.779420 2.176665 35 H 5.494869 6.313411 6.126336 5.450583 3.886404 36 H 5.851260 5.211025 2.922429 2.195212 2.681775 37 H 9.640930 7.926781 6.531043 5.679836 6.846645 38 H 11.406461 9.821340 8.092077 7.322851 8.433693 39 H 13.566667 12.104877 10.185202 9.430302 10.424331 40 H 12.390083 11.512407 9.189380 8.428319 8.968107 41 H 9.951868 9.053386 6.769347 5.947135 6.518596 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008716 22 C 4.545800 5.741992 6.165784 5.536150 4.317953 23 C 6.511510 7.738638 8.340041 7.860849 6.699020 24 C 6.618797 7.744168 8.118013 7.472118 6.341967 25 C 7.927738 8.971388 9.228000 8.517959 7.456455 26 C 9.074255 10.162853 10.509687 9.854541 8.774654 27 C 10.300199 11.329978 11.588326 10.888435 9.860395 28 C 10.515817 11.440411 11.532811 10.750866 9.808184 29 C 9.551860 10.403683 10.384211 9.545612 8.654247 30 C 8.219925 9.124591 9.172353 8.355413 7.401288 31 C 11.876908 12.756457 12.788698 11.985809 11.092176 32 H 4.640214 4.713494 4.910130 4.908378 4.773795 33 H 4.002933 5.097153 6.033867 5.987218 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972039 4.904197 4.898646 3.934559 2.702864 37 H 7.373212 8.607125 9.286703 8.876032 7.729509 38 H 9.133019 10.292466 10.772471 10.196193 9.070989 39 H 11.197575 12.256488 12.573034 11.906962 10.862547 40 H 9.953279 10.702919 10.545667 9.652842 8.857248 41 H 7.525240 8.352785 8.289550 7.414310 6.509795 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457426 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429706 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017354 4.726792 3.020262 2.506567 1.401971 27 C 7.216048 5.984799 4.403933 3.776173 2.422203 28 C 7.411036 6.328533 5.212079 4.262996 2.793625 29 C 6.470864 5.547503 4.963369 3.756133 2.422469 30 C 5.105440 4.162895 3.787020 2.477020 1.402691 31 C 8.790548 7.742589 6.616546 5.692884 4.223533 32 H 6.501454 7.733805 9.821226 9.944516 11.277494 33 H 4.635414 5.285579 6.666383 7.256881 8.706702 34 H 3.894499 4.639292 6.312106 6.646750 8.019777 35 H 6.067701 7.171109 9.302644 9.049702 10.103852 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934248 38 H 6.195693 4.838884 2.719192 2.743829 2.166940 39 H 8.151398 6.875373 5.063057 4.654781 3.407539 40 H 6.956507 6.192489 5.909172 4.626395 3.408205 41 H 4.477789 3.773651 4.057904 2.666284 2.149701 42 H 2.690727 3.866103 6.056698 5.867433 7.059312 43 H 2.820215 3.519230 5.223512 5.417526 6.738199 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420396 13.664142 13.870039 12.863074 11.538423 33 H 9.557426 10.913743 11.474710 10.784907 9.411541 34 H 9.054571 10.335269 10.688817 9.836332 8.484081 35 H 11.390188 12.426306 12.313279 11.139765 9.978574 36 H 6.241285 7.313417 7.305265 6.220387 4.923245 37 H 2.887671 4.217663 5.257619 5.292784 4.303290 38 H 1.085141 2.132296 3.387756 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225046 9.380996 9.523509 8.542090 7.259406 43 H 7.701622 8.964458 9.365189 8.597065 7.273647 31 32 33 34 35 31 C 0.000000 32 H 15.225151 0.000000 33 H 12.895947 4.163883 0.000000 34 H 12.076921 4.921630 3.519119 0.000000 35 H 13.528590 5.488198 6.994690 4.271828 0.000000 36 H 8.621904 6.661865 5.415045 4.527347 5.884893 37 H 6.589080 10.683055 7.294737 7.066510 10.235891 38 H 4.580394 12.427781 9.278472 8.987618 11.685117 39 H 2.670579 14.555052 11.632469 11.166647 13.417462 40 H 2.673299 13.200212 11.418781 10.337339 11.238883 41 H 4.597573 10.783661 8.981131 7.902366 9.074301 42 H 10.847439 4.590774 3.833081 4.505556 6.125109 43 H 10.742804 5.157643 2.779359 4.413968 7.179396 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589883 2.231027 0.000000 39 H 8.312686 4.667907 2.458136 0.000000 40 H 6.550938 6.316533 4.964169 4.306403 0.000000 41 H 4.122263 4.783342 4.303149 4.963181 2.484412 42 H 2.691288 7.031926 8.364419 10.294923 8.910113 43 H 3.393565 6.049969 7.615982 9.762952 9.160967 41 42 43 41 H 0.000000 42 H 6.560770 0.000000 43 H 6.801651 1.784663 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): 0.3397146 0.0578700 0.0550342 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 2815.7464508412 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016188860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000009 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 3373 2676. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2527 1433. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000624 -0.000000032 -0.000000094 2 9 -0.000000694 -0.000000216 0.000000293 3 9 -0.000000802 0.000000317 0.000000064 4 8 0.000000151 0.000000245 -0.000000162 5 1 0.000000135 -0.000000011 -0.000000045 6 7 -0.000000390 0.000000880 -0.000000438 7 7 -0.000000704 0.000000842 -0.000000308 8 7 -0.000000371 0.000000731 -0.000000377 9 7 0.000000238 -0.000000134 0.000000015 10 7 0.000000850 -0.000000990 0.000000358 11 6 -0.000000728 0.000000901 -0.000000346 12 6 -0.000000188 0.000000799 -0.000000406 13 6 -0.000000272 0.000000615 -0.000000307 14 6 -0.000000126 0.000000269 -0.000000147 15 6 -0.000000479 0.000000039 0.000000071 16 6 -0.000000441 -0.000000003 0.000000094 17 6 -0.000000739 -0.000000060 0.000000238 18 6 -0.000001031 -0.000000074 0.000000334 19 6 -0.000001136 -0.000000038 0.000000174 20 6 -0.000000859 0.000000176 0.000000073 21 6 -0.000000112 0.000000098 -0.000000060 22 6 0.000000185 -0.000000044 0.000000031 23 6 0.000000817 -0.000000225 -0.000000075 24 6 0.000000544 -0.000000310 0.000000030 25 6 0.000000620 -0.000000419 0.000000106 26 6 0.000000966 -0.000000498 0.000000052 27 6 0.000001019 -0.000000645 0.000000131 28 6 0.000000743 -0.000000731 0.000000223 29 6 0.000000396 -0.000000619 0.000000283 30 6 0.000000345 -0.000000499 0.000000197 31 6 0.000000782 -0.000000836 0.000000384 32 1 -0.000000962 0.000000982 -0.000000356 33 1 0.000000097 0.000000729 -0.000000448 34 1 -0.000000212 -0.000000003 0.000000060 35 1 -0.000001273 -0.000000221 0.000000427 36 1 -0.000000334 0.000000121 0.000000018 37 1 0.000001085 -0.000000283 -0.000000088 38 1 0.000001179 -0.000000433 -0.000000020 39 1 0.000001282 -0.000000698 0.000000113 40 1 0.000000173 -0.000000688 0.000000371 41 1 0.000000074 -0.000000432 0.000000238 42 1 -0.000000458 0.000000682 -0.000000290 43 1 0.000000005 0.000000715 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000014 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 33 DE= 3.73D-11 DEPred=-1.39D-12 R=-2.68D+01 Trust test=-2.68D+01 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -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 0 Eigenvalues --- 0.00033 0.00254 0.00566 0.00622 0.01058 Eigenvalues --- 0.01333 0.01357 0.01507 0.01571 0.01793 Eigenvalues --- 0.01827 0.01842 0.01939 0.02018 0.02056 Eigenvalues --- 0.02062 0.02112 0.02123 0.02128 0.02164 Eigenvalues --- 0.02167 0.02169 0.02195 0.02200 0.02260 Eigenvalues --- 0.02294 0.02368 0.02407 0.02453 0.02473 Eigenvalues --- 0.02535 0.03712 0.04650 0.05360 0.05496 Eigenvalues --- 0.05742 0.06280 0.06541 0.07307 0.07515 Eigenvalues --- 0.08052 0.08335 0.09294 0.12621 0.13200 Eigenvalues --- 0.15076 0.15710 0.15868 0.15883 0.15967 Eigenvalues --- 0.15997 0.16002 0.16007 0.16034 0.16139 Eigenvalues --- 0.16226 0.16437 0.19325 0.21176 0.22050 Eigenvalues --- 0.22974 0.23188 0.23392 0.23552 0.23721 Eigenvalues --- 0.23964 0.24388 0.24685 0.24858 0.24957 Eigenvalues --- 0.25058 0.25218 0.25630 0.25858 0.26019 Eigenvalues --- 0.27085 0.29705 0.32694 0.33364 0.34361 Eigenvalues --- 0.34430 0.34908 0.35038 0.35265 0.35294 Eigenvalues --- 0.35312 0.35386 0.35465 0.35594 0.35752 Eigenvalues --- 0.35877 0.35992 0.36429 0.37428 0.39927 Eigenvalues --- 0.40570 0.41266 0.41571 0.42058 0.42356 Eigenvalues --- 0.43251 0.43809 0.44813 0.45239 0.45424 Eigenvalues --- 0.45969 0.46443 0.46648 0.46840 0.48474 Eigenvalues --- 0.49224 0.51410 0.51923 0.52249 0.52932 Eigenvalues --- 0.53741 0.54078 0.55045 0.56583 0.57656 Eigenvalues --- 0.60555 0.66431 1.26267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.88317187D-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= 3.27024540D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53340 -0.00000 0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R32 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R33 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 -0.00000 0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 -0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 -0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R39 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 0.00000 0.00000 -0.00000 -0.00000 2.05025 R42 2.65013 0.00000 0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 0.00000 0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 -0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A3 1.78693 -0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A6 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 0.00000 0.00000 -0.00000 -0.00000 2.24983 A8 1.95651 -0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 -0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 0.00000 0.00000 -0.00000 -0.00000 1.93163 A16 1.88018 -0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 -0.00000 0.00000 -0.00000 -0.00000 1.91777 A18 1.92809 -0.00000 0.00000 0.00000 0.00000 1.92809 A19 1.88893 0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 0.00000 0.00000 0.00000 0.00000 1.82875 A22 1.95189 -0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A24 1.90507 0.00000 0.00000 0.00000 0.00000 1.90507 A25 1.95144 -0.00000 0.00000 0.00000 0.00000 1.95144 A26 1.86713 -0.00000 0.00000 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2.09261 A64 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A65 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A66 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A67 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A68 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A69 2.10295 0.00000 0.00000 -0.00000 -0.00000 2.10295 A70 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A72 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00679 D2 3.07903 0.00000 0.00000 0.00000 0.00000 3.07904 D3 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D4 3.12417 -0.00000 0.00000 0.00001 0.00001 3.12418 D5 -2.87971 -0.00000 0.00000 0.00000 0.00000 -2.87971 D6 -0.81822 0.00000 0.00000 0.00000 0.00000 -0.81821 D7 1.28149 -0.00000 0.00000 0.00000 0.00000 1.28149 D8 0.00389 0.00000 0.00000 -0.00000 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0.01234 D27 -3.07621 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D28 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D29 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D30 1.20772 -0.00000 0.00000 -0.00000 -0.00000 1.20772 D31 -0.88532 0.00000 0.00000 -0.00000 -0.00000 -0.88532 D32 -2.94760 0.00000 0.00000 -0.00000 -0.00000 -2.94760 D33 -2.99460 -0.00000 0.00000 -0.00000 -0.00000 -2.99460 D34 1.19554 0.00000 0.00000 -0.00000 -0.00000 1.19554 D35 -0.86674 0.00000 0.00000 -0.00000 -0.00000 -0.86674 D36 -0.89469 -0.00000 0.00000 -0.00000 -0.00000 -0.89469 D37 -2.98774 0.00000 0.00000 -0.00000 -0.00000 -2.98774 D38 1.23317 0.00000 0.00000 -0.00000 -0.00000 1.23317 D39 -0.08496 -0.00000 0.00000 0.00000 0.00000 -0.08496 D40 -3.11752 -0.00000 0.00000 -0.00000 -0.00000 -3.11752 D41 1.93042 0.00000 0.00000 0.00000 0.00000 1.93042 D42 -1.10213 0.00000 0.00000 0.00000 0.00000 -1.10213 D43 -2.23834 0.00000 0.00000 0.00000 0.00000 -2.23834 D44 1.01229 0.00000 0.00000 0.00000 0.00000 1.01229 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0.00000 -0.00009 -0.00009 0.17473 D82 -2.96895 -0.00000 0.00000 -0.00009 -0.00009 -2.96904 D83 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D84 0.01647 -0.00000 0.00000 -0.00001 -0.00001 0.01646 D85 0.00549 0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12293 -0.00000 0.00000 -0.00001 -0.00001 -3.12294 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D89 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00513 D90 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D91 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D92 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 D93 3.12665 0.00000 0.00000 0.00001 0.00001 3.12665 D94 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01040 D95 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D99 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D106 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-6.012799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184305 5.327270 7.763834 2 9 0 -0.091048 7.405827 1.286572 3 9 0 2.995522 10.136963 4.854863 4 8 0 2.694565 5.903337 5.077582 5 1 0 1.744062 5.734018 5.026045 6 7 0 4.827413 6.201762 1.542022 7 7 0 4.811172 8.212082 2.581780 8 7 0 4.680982 7.209812 3.479011 9 7 0 1.876911 7.709042 8.781206 10 7 0 -0.081247 9.166753 15.977936 11 6 0 4.898786 7.555549 1.439856 12 6 0 4.681051 6.023340 2.841300 13 6 0 4.408460 7.491517 4.862919 14 6 0 2.904472 7.296052 5.174689 15 6 0 2.055709 8.086998 4.125159 16 6 0 1.302613 7.385005 3.180511 17 6 0 0.628562 8.093654 2.194389 18 6 0 0.631406 9.492775 2.165034 19 6 0 1.414010 10.162229 3.082684 20 6 0 2.129837 9.476738 4.024080 21 6 0 2.547317 7.824947 6.503932 22 6 0 2.193392 7.100949 7.629116 23 6 0 1.759433 5.486595 9.392354 24 6 0 1.643067 6.831172 9.767296 25 6 0 1.278258 7.310259 11.107853 26 6 0 1.209634 6.440066 12.204929 27 6 0 0.859397 6.913494 13.460341 28 6 0 0.573989 8.275063 13.633224 29 6 0 0.644040 9.155329 12.543764 30 6 0 0.994700 8.671412 11.293326 31 6 0 0.212729 8.767200 14.926257 32 1 0 5.026480 8.072744 0.498831 33 1 0 4.572989 5.083890 3.362223 34 1 0 1.278182 6.302148 3.151694 35 1 0 -0.021748 10.001301 1.456124 36 1 0 2.557250 8.902121 6.630345 37 1 0 1.596435 4.609766 10.005158 38 1 0 1.441155 5.386054 12.090975 39 1 0 0.809236 6.238510 14.308274 40 1 0 0.422404 10.208191 12.684358 41 1 0 1.051826 9.341848 10.442578 42 1 0 4.706666 8.519544 5.056604 43 1 0 4.980623 6.812677 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173044 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802632 4.488456 4.580543 0.966840 0.000000 6 N 6.816282 5.070138 5.460453 4.139841 4.675923 7 N 6.486621 5.134138 3.488361 4.004916 4.639224 8 N 5.304439 5.255234 3.647185 2.864989 3.632738 9 N 2.608136 7.754633 4.749974 4.200709 4.244950 10 N 9.345899 14.796524 11.581474 11.712076 11.621503 11 C 7.233695 4.994433 4.684911 4.563052 5.111850 12 C 5.563236 5.205899 4.880301 2.993574 3.671883 13 C 4.248075 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568653 3.623553 2.370247 2.466499 2.538747 16 C 5.100834 2.351538 3.639048 2.780602 2.515280 17 C 6.410299 1.347248 4.105573 4.168771 3.851039 18 C 7.149091 2.376759 3.638572 5.061978 4.853004 19 C 6.773725 3.617869 2.375381 4.874176 4.847127 20 C 5.586306 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683534 22 C 1.778811 6.748295 4.190139 2.862827 2.974286 23 C 1.690555 8.532961 6.613823 4.434569 4.373340 24 C 2.562913 8.675255 6.073663 4.894890 4.867587 25 C 3.991945 9.916737 7.073833 6.352127 6.299991 26 C 4.680985 11.037889 8.419020 7.300149 7.233291 27 C 6.059841 12.220736 9.434406 8.640539 8.562192 28 C 6.762569 12.395066 9.294628 9.128031 9.050387 29 C 6.314601 11.416019 8.100140 8.397856 8.332558 30 C 5.005573 10.144736 6.899632 7.013362 6.961942 31 C 8.186607 13.710821 10.538176 10.552612 10.467061 32 H 8.270179 5.220576 5.230756 5.577554 6.061318 33 H 5.013903 5.608294 5.499992 2.672531 3.345713 34 H 4.800342 2.563509 4.533856 2.423682 2.013209 35 H 8.154781 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148844 2.206638 3.379739 3.643066 37 H 2.425683 9.310172 7.683286 5.211548 5.106594 38 H 4.390885 11.097849 8.794800 7.143270 7.079976 39 H 6.749138 13.104879 10.456804 9.427221 9.342814 40 H 7.151171 11.748464 8.241784 9.030921 8.967428 41 H 4.957320 9.427979 5.969315 6.580664 6.544804 42 H 4.886923 6.202546 2.363210 3.300534 4.066585 43 H 3.892416 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533246 14.293500 13.517824 7.599488 0.000000 11 C 1.359511 1.320115 2.079693 7.940448 15.451617 12 C 1.319613 2.207911 1.346993 6.781392 14.322420 13 C 3.587108 2.425899 1.438342 4.670014 12.104028 14 C 4.253404 3.346310 2.457387 3.772718 11.363282 15 C 4.231909 3.160734 2.842362 4.674782 12.092178 16 C 4.063119 3.654111 3.396053 5.639379 12.994759 17 C 4.651364 4.202180 4.342066 6.715092 13.843465 18 C 5.368928 4.391389 4.830892 6.964677 13.835116 19 C 5.450712 3.949011 4.421193 6.221379 13.019765 20 C 4.915587 3.296838 3.456066 5.081237 12.160577 21 C 5.696852 4.545128 3.752475 2.376732 9.923030 22 C 6.693230 5.793357 4.839766 1.340615 8.896309 23 C 8.458823 7.945144 6.817078 2.307937 7.765408 24 C 8.842588 7.973421 6.993914 1.340788 6.855672 25 C 10.263059 9.273008 8.353912 2.435302 5.386328 26 C 11.262447 10.426702 9.422549 3.711797 4.830815 27 C 12.581655 11.646714 10.692019 4.854126 3.507174 28 C 12.984120 11.836051 11.005009 5.055697 2.592704 29 C 12.135177 10.839550 10.111958 4.215278 3.509944 30 C 10.764608 9.521947 8.762903 2.831113 4.832038 31 C 14.388000 13.184838 12.386694 6.453747 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336720 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898483 4.056436 3.536954 5.833458 13.212361 35 H 6.161026 5.274991 5.830965 7.906718 14.545893 36 H 6.191657 4.684783 4.159934 2.551961 9.716437 37 H 9.197736 8.855380 7.672371 3.343985 7.697715 38 H 11.109120 10.477034 9.380219 4.067029 5.632039 39 H 13.383732 12.546758 11.541525 5.818150 3.486450 40 H 12.633576 11.194098 10.576587 4.857565 3.490832 41 H 10.165388 8.786422 8.136807 2.471231 5.652848 42 H 4.211767 2.496039 2.050575 4.747324 11.942298 43 H 4.007749 3.240816 2.081294 4.604672 11.872319 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196989 1.548350 0.000000 15 C 3.946692 3.577625 2.536596 1.564450 0.000000 16 C 3.998929 3.658284 3.533854 2.559416 1.397250 17 C 4.369633 4.596451 4.665967 3.833813 2.400972 18 C 4.742284 5.375309 5.054676 4.364681 2.801239 19 C 4.651595 5.278468 4.389609 3.848757 2.409381 20 C 4.246912 4.453495 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796496 7.193070 5.617192 4.730111 5.881600 24 C 8.970546 7.606009 5.668895 4.785321 5.794918 25 C 10.326594 9.031670 6.987862 6.152008 7.068646 26 C 11.434201 9.995097 8.077324 7.282133 8.289204 27 C 12.697282 11.320841 9.319100 8.542875 9.484402 28 C 12.957616 11.764517 9.603925 8.828161 9.624665 29 C 11.998289 10.965611 8.714041 7.929044 8.602735 30 C 10.657294 9.593655 7.375368 6.555651 7.269793 31 C 14.328651 13.173491 10.977354 10.222663 10.978295 32 H 1.081353 3.131539 4.445789 5.193248 4.687850 33 H 3.148132 1.079632 2.841799 3.310988 3.992170 34 H 4.196449 3.428352 3.760523 2.779420 2.176666 35 H 5.494873 6.313415 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922426 2.195211 2.681776 37 H 9.640932 7.926785 6.531049 5.679835 6.846639 38 H 11.406501 9.821382 8.092136 7.322869 8.433682 39 H 13.566695 12.104906 10.185243 9.430312 10.424319 40 H 12.390050 11.512378 9.189335 8.428306 8.968112 41 H 9.951833 9.053353 6.769292 5.947120 6.518605 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789503 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027763 4.295603 3.008715 22 C 4.545796 5.741987 6.165779 5.536146 4.317950 23 C 6.511500 7.738625 8.340029 7.860840 6.699015 24 C 6.618789 7.744159 8.118003 7.472111 6.341963 25 C 7.927731 8.971379 9.227990 8.517951 7.456450 26 C 9.074231 10.162820 10.509657 9.854523 8.774647 27 C 10.300178 11.329948 11.588297 10.888417 9.860388 28 C 10.515812 11.440404 11.532802 10.750857 9.808177 29 C 9.551873 10.403700 10.384223 9.545613 8.654242 30 C 8.219940 9.124610 9.172368 8.355417 7.401285 31 C 11.876904 12.756451 12.788689 11.985800 11.092169 32 H 4.640214 4.713495 4.910132 4.908379 4.773795 33 H 4.002937 5.097157 6.033871 5.987221 5.069926 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904198 4.898648 3.934561 2.702866 37 H 7.373201 8.607111 9.286690 8.876022 7.729503 38 H 9.132982 10.292416 10.772426 10.196170 9.070985 39 H 11.197543 12.256443 12.572993 11.906938 10.862539 40 H 9.953304 10.702954 10.545695 9.652851 8.857244 41 H 7.525274 8.352830 8.289588 7.414327 6.509794 42 H 4.049010 5.000459 5.090787 4.175687 2.936388 43 H 4.385797 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224287 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017363 4.726797 3.020259 2.506568 1.401971 27 C 7.216054 5.984803 4.403933 3.776175 2.422203 28 C 7.411035 6.328533 5.212084 4.262998 2.793626 29 C 6.470854 5.547498 4.963376 3.756133 2.422470 30 C 5.105430 4.162890 3.787027 2.477020 1.402691 31 C 8.790546 7.742589 6.616551 5.692886 4.223534 32 H 6.501454 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285582 6.666389 7.256886 8.706707 34 H 3.894499 4.639289 6.312097 6.646743 8.019772 35 H 6.067699 7.171103 9.302630 9.049691 10.103840 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934252 38 H 6.195712 4.838896 2.719185 2.743833 2.166941 39 H 8.151408 6.875379 5.063055 4.654783 3.407539 40 H 6.956491 6.192481 5.909180 4.626395 3.408206 41 H 4.477769 3.773642 4.057913 2.666283 2.149701 42 H 2.690727 3.866106 6.056706 5.867441 7.059317 43 H 2.820215 3.519235 5.223524 5.417535 6.738207 26 27 28 29 30 26 C 0.000000 27 C 1.386671 0.000000 28 C 2.410661 1.401862 0.000000 29 C 2.794165 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420414 13.664157 13.870037 12.863056 11.538405 33 H 9.557448 10.913761 11.474713 10.784894 9.411527 34 H 9.054545 10.335247 10.688815 9.836349 8.484099 35 H 11.390150 12.426270 12.313268 11.139780 9.978592 36 H 6.241296 7.313425 7.305262 6.220371 4.923229 37 H 2.887664 4.217662 5.257629 5.292799 4.303304 38 H 1.085140 2.132294 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225084 9.381027 9.523508 8.542056 7.259370 43 H 7.701666 8.964494 9.365192 8.597034 7.273613 31 32 33 34 35 31 C 0.000000 32 H 15.225147 0.000000 33 H 12.895949 4.163882 0.000000 34 H 12.076920 4.921629 3.519123 0.000000 35 H 13.528579 5.488201 6.994694 4.271828 0.000000 36 H 8.621899 6.661864 5.415044 4.527349 5.884895 37 H 6.589090 10.683056 7.294741 7.066499 10.235876 38 H 4.580393 12.427818 9.278512 8.987577 11.685061 39 H 2.670579 14.555078 11.632498 11.166612 13.417410 40 H 2.673300 13.200179 11.418757 10.337370 11.238919 41 H 4.597573 10.783627 8.981103 7.902405 9.074348 42 H 10.847435 4.590775 3.833081 4.505556 6.125109 43 H 10.742804 5.157643 2.779358 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589907 2.231001 0.000000 39 H 8.312699 4.667900 2.458133 0.000000 40 H 6.550913 6.316552 4.964168 4.306403 0.000000 41 H 4.122231 4.783360 4.303150 4.963180 2.484411 42 H 2.691285 7.031933 8.364490 10.294973 8.910054 43 H 3.393562 6.049980 7.616063 9.763009 9.160912 41 42 43 41 H 0.000000 42 H 6.560698 0.000000 43 H 6.801583 1.784663 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): 0.3397142 0.0578700 0.0550343 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 2815.7465346353 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017027206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000079 -0.000046 0.000025 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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3059 2909. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 940 572. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000612 -0.000000025 -0.000000087 2 9 -0.000000704 -0.000000223 0.000000281 3 9 -0.000000818 0.000000334 0.000000059 4 8 0.000000145 0.000000210 -0.000000130 5 1 0.000000195 0.000000016 -0.000000050 6 7 -0.000000363 0.000000884 -0.000000423 7 7 -0.000000713 0.000000826 -0.000000338 8 7 -0.000000343 0.000000739 -0.000000329 9 7 0.000000206 -0.000000166 0.000000080 10 7 0.000000851 -0.000000982 0.000000382 11 6 -0.000000740 0.000000920 -0.000000372 12 6 -0.000000231 0.000000777 -0.000000432 13 6 -0.000000276 0.000000605 -0.000000291 14 6 -0.000000154 0.000000222 -0.000000093 15 6 -0.000000471 0.000000136 0.000000070 16 6 -0.000000452 0.000000010 0.000000101 17 6 -0.000000760 -0.000000118 0.000000212 18 6 -0.000001071 -0.000000128 0.000000285 19 6 -0.000001070 0.000000122 0.000000259 20 6 -0.000000854 0.000000079 0.000000049 21 6 -0.000000105 0.000000091 -0.000000051 22 6 0.000000214 -0.000000043 -0.000000068 23 6 0.000000805 -0.000000190 -0.000000076 24 6 0.000000538 -0.000000297 0.000000031 25 6 0.000000628 -0.000000426 0.000000117 26 6 0.000000967 -0.000000487 0.000000021 27 6 0.000001036 -0.000000662 0.000000144 28 6 0.000000749 -0.000000730 0.000000225 29 6 0.000000381 -0.000000610 0.000000260 30 6 0.000000349 -0.000000535 0.000000192 31 6 0.000000774 -0.000000845 0.000000367 32 1 -0.000000957 0.000000985 -0.000000356 33 1 0.000000096 0.000000733 -0.000000443 34 1 -0.000000214 0.000000001 0.000000048 35 1 -0.000001279 -0.000000209 0.000000410 36 1 -0.000000323 0.000000105 0.000000019 37 1 0.000001096 -0.000000266 -0.000000083 38 1 0.000001192 -0.000000421 -0.000000023 39 1 0.000001289 -0.000000688 0.000000119 40 1 0.000000171 -0.000000695 0.000000376 41 1 0.000000065 -0.000000436 0.000000242 42 1 -0.000000457 0.000000673 -0.000000291 43 1 -0.000000005 0.000000716 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000015 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 34 DE= -4.77D-11 DEPred=-6.01D-12 R= 7.94D+00 Trust test= 7.94D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00037 0.00236 0.00567 0.00617 0.01054 Eigenvalues --- 0.01336 0.01347 0.01508 0.01571 0.01793 Eigenvalues --- 0.01827 0.01841 0.01929 0.02017 0.02054 Eigenvalues --- 0.02062 0.02102 0.02123 0.02128 0.02164 Eigenvalues --- 0.02167 0.02169 0.02195 0.02200 0.02266 Eigenvalues --- 0.02293 0.02367 0.02412 0.02455 0.02472 Eigenvalues --- 0.02536 0.03726 0.04650 0.05352 0.05493 Eigenvalues --- 0.05742 0.06268 0.06529 0.07298 0.07484 Eigenvalues --- 0.08048 0.08335 0.09283 0.12627 0.13214 Eigenvalues --- 0.15070 0.15698 0.15856 0.15871 0.15967 Eigenvalues --- 0.15998 0.16002 0.16007 0.16030 0.16142 Eigenvalues --- 0.16229 0.16430 0.19343 0.21130 0.22048 Eigenvalues --- 0.22971 0.23174 0.23387 0.23553 0.23724 Eigenvalues --- 0.23963 0.24414 0.24670 0.24864 0.24964 Eigenvalues --- 0.25054 0.25216 0.25628 0.25861 0.26011 Eigenvalues --- 0.27079 0.29738 0.32597 0.33367 0.34355 Eigenvalues --- 0.34418 0.34909 0.35035 0.35265 0.35294 Eigenvalues --- 0.35313 0.35386 0.35462 0.35593 0.35752 Eigenvalues --- 0.35879 0.35992 0.36408 0.37443 0.39934 Eigenvalues --- 0.40600 0.41288 0.41571 0.42033 0.42358 Eigenvalues --- 0.43286 0.43826 0.44819 0.45199 0.45426 Eigenvalues --- 0.45936 0.46451 0.46645 0.46835 0.48431 Eigenvalues --- 0.49215 0.51394 0.51882 0.52247 0.52965 Eigenvalues --- 0.53721 0.54073 0.55005 0.56534 0.57745 Eigenvalues --- 0.60526 0.66342 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.50172409D-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= 3.68140032D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 -0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53339 0.00000 0.00000 0.00000 0.00000 2.53340 R14 2.53372 -0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 -0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65013 0.00000 0.00000 0.00000 0.00000 2.65014 R43 2.70214 0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 0.00000 0.00000 0.00000 0.00000 2.61898 R45 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 -0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 0.00000 0.00000 0.00000 0.00000 1.78693 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 -0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 -0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 -0.00000 0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 -0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 -0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90507 -0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 0.00000 0.00000 0.00000 0.00000 1.95144 A26 1.86713 -0.00000 0.00000 0.00000 0.00000 1.86713 A27 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A28 2.12152 0.00000 0.00000 -0.00000 -0.00000 2.12152 A29 2.07149 -0.00000 0.00000 -0.00000 -0.00000 2.07149 A30 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A31 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A32 2.07156 -0.00000 0.00000 0.00000 0.00000 2.07156 A33 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A34 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A35 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A37 2.07023 -0.00000 0.00000 -0.00000 -0.00000 2.07023 A38 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A39 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A40 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 A41 2.10255 -0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A43 2.22333 -0.00000 0.00000 -0.00000 -0.00000 2.22333 A44 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A45 2.01210 0.00000 0.00000 0.00000 0.00000 2.01210 A46 1.96708 -0.00000 0.00000 0.00000 0.00000 1.96708 A47 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 A48 2.11970 0.00000 0.00000 -0.00000 -0.00000 2.11970 A49 1.94895 0.00000 0.00000 -0.00000 -0.00000 1.94895 A50 2.10252 0.00000 0.00000 0.00000 0.00000 2.10253 A51 2.23157 -0.00000 0.00000 -0.00000 -0.00000 2.23157 A52 2.00110 0.00000 0.00000 0.00000 0.00000 2.00110 A53 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A54 2.18674 -0.00000 0.00000 -0.00000 -0.00000 2.18674 A55 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10471 0.00000 0.00000 -0.00000 -0.00000 2.10471 A59 2.10629 -0.00000 0.00000 -0.00000 -0.00000 2.10629 A60 2.07211 0.00000 0.00000 0.00000 0.00000 2.07211 A61 2.08825 -0.00000 0.00000 -0.00000 -0.00000 2.08825 A62 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A64 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A65 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A68 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D2 3.07904 -0.00000 0.00000 -0.00000 -0.00000 3.07903 D3 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12418 0.00000 0.00000 -0.00001 -0.00001 3.12417 D5 -2.87971 0.00000 0.00000 -0.00000 -0.00000 -2.87971 D6 -0.81821 0.00000 0.00000 -0.00000 -0.00000 -0.81821 D7 1.28149 0.00000 0.00000 -0.00000 -0.00000 1.28149 D8 0.00389 0.00000 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-2.96904 0.00000 0.00000 0.00007 0.00007 -2.96898 D83 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D84 0.01646 0.00000 0.00000 0.00001 0.00001 0.01647 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12294 0.00000 0.00000 0.00001 0.00001 -3.12293 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D89 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D90 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D91 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D92 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D93 3.12665 -0.00000 0.00000 -0.00000 -0.00000 3.12665 D94 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D95 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.254420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184290 5.327270 7.763833 2 9 0 -0.091047 7.405860 1.286568 3 9 0 2.995547 10.136959 4.854867 4 8 0 2.694547 5.903337 5.077579 5 1 0 1.744043 5.734027 5.026044 6 7 0 4.827401 6.201746 1.542021 7 7 0 4.811181 8.212064 2.581783 8 7 0 4.680979 7.209795 3.479012 9 7 0 1.876912 7.709044 8.781206 10 7 0 -0.081253 9.166746 15.977937 11 6 0 4.898789 7.555533 1.439858 12 6 0 4.681035 6.023324 2.841299 13 6 0 4.408458 7.491500 4.862920 14 6 0 2.904468 7.296050 5.174688 15 6 0 2.055714 8.087005 4.125159 16 6 0 1.302612 7.385021 3.180509 17 6 0 0.628570 8.093678 2.194387 18 6 0 0.631428 9.492799 2.165033 19 6 0 1.414038 10.162245 3.082686 20 6 0 2.129857 9.476744 4.024082 21 6 0 2.547317 7.824946 6.503932 22 6 0 2.193387 7.100949 7.629115 23 6 0 1.759423 5.486597 9.392353 24 6 0 1.643065 6.831175 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209704 6.440079 12.204942 27 6 0 0.859467 6.913504 13.460354 28 6 0 0.573987 8.275060 13.633225 29 6 0 0.643970 9.155316 12.543752 30 6 0 0.994632 8.671401 11.293313 31 6 0 0.212724 8.767194 14.926258 32 1 0 5.026490 8.072728 0.498834 33 1 0 4.572961 5.083874 3.362220 34 1 0 1.278169 6.302164 3.151690 35 1 0 -0.021719 10.001333 1.456123 36 1 0 2.557258 8.902120 6.630346 37 1 0 1.596416 4.609770 10.005158 38 1 0 1.441285 5.386079 12.090997 39 1 0 0.809360 6.238530 14.308298 40 1 0 0.422279 10.208168 12.684336 41 1 0 1.051705 9.341829 10.442555 42 1 0 4.706675 8.519523 5.056607 43 1 0 4.980614 6.812653 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173050 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938510 4.250148 0.000000 5 H 2.802634 4.488459 4.580543 0.966840 0.000000 6 N 6.816281 5.070136 5.460453 4.139841 4.675925 7 N 6.486619 5.134139 3.488361 4.004917 4.639226 8 N 5.304436 5.255233 3.647185 2.864989 3.632739 9 N 2.608137 7.754636 4.749974 4.200709 4.244949 10 N 9.345896 14.796524 11.581480 11.712075 11.621499 11 C 7.233693 4.994433 4.684911 4.563053 5.111853 12 C 5.563234 5.205897 4.880300 2.993574 3.671884 13 C 4.248071 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568656 3.623553 2.370247 2.466499 2.538748 16 C 5.100839 2.351538 3.639048 2.780602 2.515282 17 C 6.410305 1.347248 4.105573 4.168772 3.851041 18 C 7.149096 2.376759 3.638572 5.061979 4.853006 19 C 6.773729 3.617869 2.375381 4.874177 4.847129 20 C 5.586308 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397653 2.683533 22 C 1.778812 6.748297 4.190139 2.862826 2.974285 23 C 1.690555 8.532969 6.613823 4.434569 4.373342 24 C 2.562912 8.675261 6.073662 4.894889 4.867587 25 C 3.991944 9.916742 7.073834 6.352126 6.299990 26 C 4.680985 11.037916 8.419012 7.300148 7.233299 27 C 6.059840 12.220760 9.434400 8.640537 8.562198 28 C 6.762567 12.395068 9.294632 9.128030 9.050384 29 C 6.314599 11.415999 8.100153 8.397856 8.332546 30 C 5.005570 10.144715 6.899645 7.013362 6.961929 31 C 8.186604 13.710822 10.538181 10.552611 10.467057 32 H 8.270178 5.220577 5.230756 5.577556 6.061321 33 H 5.013899 5.608291 5.499991 2.672530 3.345712 34 H 4.800347 2.563509 4.533856 2.423683 2.013211 35 H 8.154787 2.601929 4.546840 6.106278 5.837136 36 H 3.768746 6.148843 2.206637 3.379738 3.643064 37 H 2.425684 9.310181 7.683286 5.211549 5.106596 38 H 4.390884 11.097894 8.794780 7.143266 7.079992 39 H 6.749138 13.104917 10.456793 9.427219 9.342826 40 H 7.151168 11.748428 8.241806 9.030921 8.967410 41 H 4.957317 9.427935 5.969339 6.580663 6.544782 42 H 4.886918 6.202546 2.363209 3.300534 4.066585 43 H 3.892410 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018746 0.000000 10 N 15.533247 14.293504 13.517827 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451621 12 C 1.319613 2.207911 1.346993 6.781391 14.322422 13 C 3.587108 2.425899 1.438342 4.670013 12.104031 14 C 4.253404 3.346311 2.457387 3.772719 11.363283 15 C 4.231909 3.160735 2.842361 4.674783 12.092180 16 C 4.063118 3.654112 3.396053 5.639381 12.994760 17 C 4.651363 4.202181 4.342065 6.715094 13.843467 18 C 5.368926 4.391389 4.830892 6.964679 13.835120 19 C 5.450711 3.949011 4.421192 6.221381 13.019770 20 C 4.915586 3.296838 3.456066 5.081238 12.160582 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839765 1.340615 8.896310 23 C 8.458821 7.945141 6.817075 2.307938 7.765404 24 C 8.842586 7.973419 6.993911 1.340788 6.855671 25 C 10.263058 9.273007 8.353910 2.435303 5.386328 26 C 11.262434 10.426685 9.422530 3.711793 4.830815 27 C 12.581644 11.646700 10.692004 4.854123 3.507174 28 C 12.984120 11.836053 11.005009 5.055697 2.592704 29 C 12.135187 10.839566 10.111974 4.215282 3.509944 30 C 10.764619 9.521964 8.762920 2.831119 4.832038 31 C 14.388001 13.184841 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336724 33 H 2.151163 3.232863 2.131864 6.597394 14.053038 34 H 3.898483 4.056437 3.536954 5.833459 13.212360 35 H 6.161024 5.274990 5.830964 7.906721 14.545898 36 H 6.191657 4.684784 4.159935 2.551960 9.716441 37 H 9.197735 8.855379 7.672369 3.343985 7.697707 38 H 11.109095 10.477000 9.380184 4.067020 5.632040 39 H 13.383715 12.546735 11.541501 5.818146 3.486450 40 H 12.633595 11.194127 10.576614 4.857572 3.490832 41 H 10.165408 8.786454 8.136839 2.471242 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942302 43 H 4.007749 3.240816 2.081294 4.604670 11.872321 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369633 4.596449 4.665966 3.833813 2.400972 18 C 4.742284 5.375306 5.054676 4.364681 2.801240 19 C 4.651594 5.278467 4.389609 3.848757 2.409382 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769989 5.502078 3.565236 2.562794 3.642660 23 C 8.796494 7.193067 5.617187 4.730111 5.881603 24 C 8.970544 7.606006 5.668892 4.785320 5.794920 25 C 10.326593 9.031668 6.987860 6.152008 7.068648 26 C 11.434187 9.995081 8.077302 7.282127 8.289210 27 C 12.697270 11.320829 9.319083 8.542870 9.484408 28 C 12.957617 11.764516 9.603926 8.828162 9.624667 29 C 11.998303 10.965623 8.714060 7.929049 8.602734 30 C 10.657307 9.593667 7.375387 6.555657 7.269790 31 C 14.328654 13.173491 10.977356 10.222664 10.978297 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428351 3.760523 2.779420 2.176666 35 H 5.494872 6.313412 6.126337 5.450583 3.886404 36 H 5.851259 5.211024 2.922428 2.195212 2.681775 37 H 9.640931 7.926783 6.531046 5.679836 6.846642 38 H 11.406473 9.821353 8.092095 7.322856 8.433689 39 H 13.566676 12.104886 10.185215 9.430305 10.424327 40 H 12.390074 11.512399 9.189367 8.428316 8.968108 41 H 9.951858 9.053376 6.769331 5.947131 6.518598 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027764 4.295604 3.008715 22 C 4.545798 5.741989 6.165781 5.536148 4.317951 23 C 6.511506 7.738632 8.340036 7.860845 6.699018 24 C 6.618793 7.744164 8.118008 7.472114 6.341964 25 C 7.927734 8.971383 9.227995 8.517955 7.456452 26 C 9.074246 10.162841 10.509676 9.854534 8.774651 27 C 10.300191 11.329967 11.588315 10.888428 9.860392 28 C 10.515814 11.440407 11.532806 10.750862 9.808181 29 C 9.551863 10.403686 10.384212 9.545611 8.654245 30 C 8.219928 9.124595 9.172356 8.355413 7.401286 31 C 11.876905 12.756453 12.788693 11.985805 11.092173 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002935 5.097154 6.033868 5.987219 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972040 4.904197 4.898647 3.934559 2.702865 37 H 7.373207 8.607119 9.286697 8.876027 7.729507 38 H 9.133006 10.292449 10.772455 10.196184 9.070987 39 H 11.197564 12.256472 12.573019 11.906954 10.862543 40 H 9.953285 10.702928 10.545674 9.652843 8.857246 41 H 7.525249 8.352797 8.289560 7.414314 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017357 4.726793 3.020261 2.506567 1.401971 27 C 7.216050 5.984800 4.403932 3.776174 2.422203 28 C 7.411036 6.328533 5.212080 4.262997 2.793625 29 C 6.470861 5.547501 4.963371 3.756133 2.422469 30 C 5.105437 4.162893 3.787022 2.477020 1.402691 31 C 8.790548 7.742589 6.616547 5.692885 4.223533 32 H 6.501454 7.733805 9.821227 9.944517 11.277495 33 H 4.635414 5.285581 6.666385 7.256883 8.706704 34 H 3.894499 4.639290 6.312102 6.646746 8.019774 35 H 6.067700 7.171106 9.302638 9.049696 10.103846 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934249 38 H 6.195698 4.838887 2.719190 2.743830 2.166940 39 H 8.151401 6.875375 5.063056 4.654782 3.407539 40 H 6.956503 6.192487 5.909174 4.626395 3.408206 41 H 4.477783 3.773649 4.057907 2.666284 2.149701 42 H 2.690727 3.866104 6.056701 5.867436 7.059315 43 H 2.820215 3.519233 5.223517 5.417530 6.738203 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420402 13.664147 13.870038 12.863069 11.538418 33 H 9.557433 10.913749 11.474712 10.784904 9.411537 34 H 9.054561 10.335260 10.688815 9.836336 8.484085 35 H 11.390173 12.426293 12.313273 11.139767 9.978577 36 H 6.241288 7.313420 7.305265 6.220382 4.923241 37 H 2.887669 4.217662 5.257622 5.292788 4.303294 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225058 9.381006 9.523510 8.542081 7.259396 43 H 7.701636 8.964470 9.365191 8.597057 7.273638 31 32 33 34 35 31 C 0.000000 32 H 15.225150 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076920 4.921631 3.519120 0.000000 35 H 13.528584 5.488200 6.994691 4.271828 0.000000 36 H 8.621903 6.661864 5.415044 4.527348 5.884894 37 H 6.589083 10.683056 7.294739 7.066505 10.235884 38 H 4.580394 12.427793 9.278484 8.987604 11.685097 39 H 2.670579 14.555060 11.632478 11.166635 13.417443 40 H 2.673299 13.200202 11.418774 10.337347 11.238892 41 H 4.597573 10.783651 8.981123 7.902377 9.074313 42 H 10.847439 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589890 2.231019 0.000000 39 H 8.312690 4.667905 2.458135 0.000000 40 H 6.550931 6.316539 4.964169 4.306403 0.000000 41 H 4.122254 4.783347 4.303149 4.963181 2.484412 42 H 2.691287 7.031929 8.364441 10.294939 8.910097 43 H 3.393563 6.049974 7.616008 9.762970 9.160952 41 42 43 41 H 0.000000 42 H 6.560749 0.000000 43 H 6.801632 1.784663 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): 0.3397144 0.0578700 0.0550342 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 2815.7464809589 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016490181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000055 0.000032 -0.000017 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1755 1254. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2320 24. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000036 -0.000000131 2 9 -0.000000702 -0.000000219 0.000000287 3 9 -0.000000896 0.000000250 -0.000000024 4 8 0.000000121 0.000000209 -0.000000167 5 1 0.000000172 0.000000005 -0.000000044 6 7 -0.000000409 0.000000886 -0.000000434 7 7 -0.000000702 0.000000829 -0.000000318 8 7 -0.000000387 0.000000734 -0.000000366 9 7 0.000000222 -0.000000165 0.000000029 10 7 0.000000844 -0.000000978 0.000000393 11 6 -0.000000716 0.000000915 -0.000000366 12 6 -0.000000167 0.000000786 -0.000000396 13 6 -0.000000255 0.000000624 -0.000000298 14 6 -0.000000171 0.000000271 -0.000000093 15 6 -0.000000477 0.000000147 0.000000042 16 6 -0.000000435 0.000000004 0.000000107 17 6 -0.000000755 -0.000000138 0.000000222 18 6 -0.000001062 -0.000000090 0.000000303 19 6 -0.000001052 0.000000018 0.000000284 20 6 -0.000000776 0.000000184 0.000000128 21 6 -0.000000113 0.000000107 -0.000000036 22 6 0.000000211 -0.000000024 -0.000000046 23 6 0.000000816 -0.000000215 -0.000000074 24 6 0.000000554 -0.000000260 0.000000077 25 6 0.000000613 -0.000000400 0.000000082 26 6 0.000000963 -0.000000486 0.000000079 27 6 0.000001008 -0.000000609 0.000000147 28 6 0.000000739 -0.000000708 0.000000241 29 6 0.000000399 -0.000000657 0.000000303 30 6 0.000000332 -0.000000498 0.000000231 31 6 0.000000810 -0.000000881 0.000000268 32 1 -0.000000961 0.000000984 -0.000000357 33 1 0.000000097 0.000000734 -0.000000450 34 1 -0.000000211 -0.000000017 0.000000050 35 1 -0.000001283 -0.000000203 0.000000404 36 1 -0.000000336 0.000000093 0.000000014 37 1 0.000001080 -0.000000309 -0.000000076 38 1 0.000001183 -0.000000444 -0.000000013 39 1 0.000001287 -0.000000694 0.000000102 40 1 0.000000175 -0.000000705 0.000000365 41 1 0.000000073 -0.000000435 0.000000240 42 1 -0.000000457 0.000000674 -0.000000293 43 1 -0.000000007 0.000000717 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000011 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 DE= -2.27D-12 DEPred=-3.25D-12 R= 6.99D-01 Trust test= 6.99D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00034 0.00249 0.00566 0.00618 0.01057 Eigenvalues --- 0.01336 0.01348 0.01511 0.01571 0.01793 Eigenvalues --- 0.01827 0.01840 0.01935 0.02018 0.02055 Eigenvalues --- 0.02062 0.02104 0.02123 0.02128 0.02164 Eigenvalues --- 0.02167 0.02168 0.02195 0.02200 0.02266 Eigenvalues --- 0.02294 0.02369 0.02420 0.02454 0.02474 Eigenvalues --- 0.02536 0.03745 0.04651 0.05355 0.05498 Eigenvalues --- 0.05744 0.06273 0.06538 0.07298 0.07435 Eigenvalues --- 0.08046 0.08335 0.09283 0.12644 0.13217 Eigenvalues --- 0.15089 0.15697 0.15862 0.15868 0.15967 Eigenvalues --- 0.15998 0.16002 0.16008 0.16028 0.16142 Eigenvalues --- 0.16228 0.16433 0.19319 0.21150 0.22047 Eigenvalues --- 0.22974 0.23171 0.23393 0.23567 0.23726 Eigenvalues --- 0.23958 0.24416 0.24681 0.24862 0.24961 Eigenvalues --- 0.25049 0.25211 0.25645 0.25866 0.26019 Eigenvalues --- 0.27089 0.29773 0.32571 0.33372 0.34352 Eigenvalues --- 0.34425 0.34909 0.35042 0.35265 0.35295 Eigenvalues --- 0.35313 0.35385 0.35461 0.35594 0.35752 Eigenvalues --- 0.35885 0.35993 0.36415 0.37451 0.39945 Eigenvalues --- 0.40622 0.41307 0.41567 0.42024 0.42359 Eigenvalues --- 0.43302 0.43823 0.44829 0.45211 0.45431 Eigenvalues --- 0.45897 0.46455 0.46649 0.46840 0.48427 Eigenvalues --- 0.49200 0.51395 0.51855 0.52250 0.53002 Eigenvalues --- 0.53715 0.54080 0.54854 0.56485 0.57784 Eigenvalues --- 0.60525 0.66360 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-9.94899515D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.40304168D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53340 -0.00000 0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 -0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 0.00000 0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 -0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 -0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R39 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R42 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 -0.00000 0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 -0.00000 0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.89927 -0.00000 0.00000 0.00000 0.00000 1.89927 A3 1.78693 0.00000 0.00000 0.00000 0.00000 1.78693 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A6 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A7 2.24983 0.00000 0.00000 -0.00000 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2.01210 -0.00000 0.00000 -0.00000 -0.00000 2.01210 A46 1.96708 0.00000 0.00000 -0.00000 -0.00000 1.96708 A47 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A48 2.11970 -0.00000 0.00000 0.00000 0.00000 2.11970 A49 1.94895 0.00000 0.00000 0.00000 0.00000 1.94895 A50 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10252 A51 2.23157 0.00000 0.00000 0.00000 0.00000 2.23157 A52 2.00110 -0.00000 0.00000 -0.00000 -0.00000 2.00110 A53 2.09524 -0.00000 0.00000 -0.00000 -0.00000 2.09524 A54 2.18674 0.00000 0.00000 0.00000 0.00000 2.18674 A55 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08168 -0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10471 -0.00000 0.00000 0.00000 0.00000 2.10471 A59 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A60 2.07211 -0.00000 0.00000 -0.00000 -0.00000 2.07211 A61 2.08825 -0.00000 0.00000 0.00000 0.00000 2.08825 A62 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A63 2.09261 0.00000 0.00000 -0.00000 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D81 0.17480 -0.00000 0.00000 -0.00004 -0.00004 0.17476 D82 -2.96898 -0.00000 0.00000 -0.00004 -0.00004 -2.96902 D83 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D84 0.01647 -0.00000 0.00000 -0.00000 -0.00000 0.01647 D85 0.00549 0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12293 -0.00000 0.00000 -0.00000 -0.00000 -3.12294 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D89 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00513 D90 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D91 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 D93 3.12665 -0.00000 0.00000 0.00000 0.00000 3.12665 D94 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01040 D95 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D99 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D106 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.294925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184300 5.327270 7.763834 2 9 0 -0.091046 7.405838 1.286568 3 9 0 2.995529 10.136962 4.854865 4 8 0 2.694558 5.903337 5.077581 5 1 0 1.744055 5.734021 5.026044 6 7 0 4.827410 6.201756 1.542022 7 7 0 4.811176 8.212076 2.581782 8 7 0 4.680981 7.209806 3.479012 9 7 0 1.876910 7.709042 8.781206 10 7 0 -0.081247 9.166751 15.977937 11 6 0 4.898788 7.555543 1.439857 12 6 0 4.681045 6.023335 2.841300 13 6 0 4.408458 7.491511 4.862920 14 6 0 2.904469 7.296052 5.174689 15 6 0 2.055711 8.087000 4.125159 16 6 0 1.302613 7.385011 3.180509 17 6 0 0.628566 8.093662 2.194386 18 6 0 0.631414 9.492783 2.165032 19 6 0 1.414020 10.162235 3.082684 20 6 0 2.129843 9.476740 4.024080 21 6 0 2.547315 7.824947 6.503932 22 6 0 2.193389 7.100949 7.629116 23 6 0 1.759429 5.486595 9.392354 24 6 0 1.643066 6.831173 9.767296 25 6 0 1.278259 7.310260 11.107853 26 6 0 1.209659 6.440070 12.204934 27 6 0 0.859422 6.913497 13.460346 28 6 0 0.573989 8.275061 13.633225 29 6 0 0.644017 9.155325 12.543761 30 6 0 0.994676 8.671408 11.293322 31 6 0 0.212728 8.767198 14.926258 32 1 0 5.026485 8.072738 0.498833 33 1 0 4.572978 5.083885 3.362223 34 1 0 1.278178 6.302153 3.151692 35 1 0 -0.021737 10.001312 1.456121 36 1 0 2.557251 8.902121 6.630345 37 1 0 1.596429 4.609767 10.005158 38 1 0 1.441201 5.386062 12.090983 39 1 0 0.809280 6.238517 14.308283 40 1 0 0.422361 10.208183 12.684351 41 1 0 1.051784 9.341841 10.442571 42 1 0 4.706668 8.519537 5.056606 43 1 0 4.980619 6.812669 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173047 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816281 5.070136 5.460453 4.139841 4.675924 7 N 6.486620 5.134138 3.488361 4.004916 4.639224 8 N 5.304438 5.255233 3.647185 2.864989 3.632738 9 N 2.608136 7.754636 4.749974 4.200709 4.244950 10 N 9.345898 14.796527 11.581476 11.712076 11.621502 11 C 7.233694 4.994432 4.684911 4.563053 5.111851 12 C 5.563235 5.205897 4.880301 2.993574 3.671883 13 C 4.248073 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100836 2.351538 3.639048 2.780602 2.515281 17 C 6.410302 1.347248 4.105573 4.168771 3.851040 18 C 7.149093 2.376759 3.638572 5.061978 4.853005 19 C 6.773727 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861526 2.875018 2.397654 2.683533 22 C 1.778811 6.748297 4.190139 2.862826 2.974286 23 C 1.690555 8.532966 6.613823 4.434569 4.373341 24 C 2.562913 8.675259 6.073662 4.894890 4.867588 25 C 3.991945 9.916741 7.073833 6.352127 6.299991 26 C 4.680985 11.037900 8.419017 7.300149 7.233294 27 C 6.059841 12.220747 9.434404 8.640538 8.562195 28 C 6.762568 12.395070 9.294629 9.128030 9.050387 29 C 6.314600 11.416015 8.100144 8.397856 8.332554 30 C 5.005572 10.144731 6.899637 7.013362 6.961938 31 C 8.186606 13.710824 10.538178 10.552612 10.467060 32 H 8.270179 5.220575 5.230757 5.577555 6.061319 33 H 5.013901 5.608291 5.499992 2.672530 3.345712 34 H 4.800344 2.563509 4.533856 2.423682 2.013210 35 H 8.154784 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148844 2.206637 3.379738 3.643065 37 H 2.425683 9.310177 7.683285 5.211548 5.106595 38 H 4.390885 11.097866 8.794793 7.143268 7.079982 39 H 6.749138 13.104895 10.456800 9.427220 9.342819 40 H 7.151170 11.748454 8.241791 9.030921 8.967422 41 H 4.957319 9.427966 5.969323 6.580664 6.544797 42 H 4.886920 6.202545 2.363210 3.300534 4.066585 43 H 3.892413 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018747 0.000000 10 N 15.533246 14.293501 13.517824 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451618 12 C 1.319613 2.207911 1.346993 6.781391 14.322420 13 C 3.587108 2.425899 1.438342 4.670013 12.104028 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231909 3.160735 2.842361 4.674783 12.092179 16 C 4.063117 3.654111 3.396052 5.639381 12.994761 17 C 4.651363 4.202181 4.342065 6.715094 13.843468 18 C 5.368927 4.391389 4.830892 6.964679 13.835120 19 C 5.450711 3.949011 4.421192 6.221380 13.019768 20 C 4.915587 3.296838 3.456066 5.081238 12.160580 21 C 5.696852 4.545128 3.752475 2.376732 9.923031 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458821 7.945142 6.817076 2.307937 7.765406 24 C 8.842586 7.973420 6.993912 1.340788 6.855672 25 C 10.263058 9.273007 8.353911 2.435302 5.386328 26 C 11.262442 10.426696 9.422541 3.711796 4.830815 27 C 12.581651 11.646708 10.692013 4.854125 3.507174 28 C 12.984120 11.836051 11.005008 5.055697 2.592704 29 C 12.135180 10.839555 10.111963 4.215279 3.509943 30 C 10.764612 9.521953 8.762908 2.831115 4.832038 31 C 14.387999 13.184838 12.386694 6.453747 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336721 33 H 2.151163 3.232863 2.131864 6.597394 14.053037 34 H 3.898482 4.056436 3.536953 5.833459 13.212362 35 H 6.161024 5.274990 5.830964 7.906720 14.545898 36 H 6.191657 4.684784 4.159935 2.551961 9.716438 37 H 9.197735 8.855379 7.672369 3.343985 7.697712 38 H 11.109110 10.477022 9.380206 4.067026 5.632039 39 H 13.383726 12.546749 11.541515 5.818149 3.486450 40 H 12.633582 11.194108 10.576596 4.857567 3.490832 41 H 10.165394 8.786433 8.136817 2.471234 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942298 43 H 4.007749 3.240816 2.081294 4.604670 11.872318 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998928 3.658283 3.533854 2.559416 1.397250 17 C 4.369632 4.596449 4.665966 3.833813 2.400972 18 C 4.742284 5.375307 5.054676 4.364681 2.801239 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502078 3.565236 2.562794 3.642659 23 C 8.796495 7.193068 5.617189 4.730111 5.881601 24 C 8.970545 7.606007 5.668893 4.785321 5.794920 25 C 10.326594 9.031668 6.987860 6.152008 7.068648 26 C 11.434196 9.995090 8.077315 7.282131 8.289207 27 C 12.697277 11.320836 9.319093 8.542873 9.484405 28 C 12.957616 11.764516 9.603924 8.828162 9.624666 29 C 11.998294 10.965615 8.714047 7.929045 8.602736 30 C 10.657298 9.593658 7.375374 6.555653 7.269793 31 C 14.328652 13.173490 10.977354 10.222663 10.978297 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196449 3.428351 3.760522 2.779420 2.176666 35 H 5.494872 6.313413 6.126337 5.450583 3.886404 36 H 5.851259 5.211024 2.922427 2.195211 2.681776 37 H 9.640931 7.926783 6.531047 5.679835 6.846640 38 H 11.406491 9.821371 8.092121 7.322864 8.433685 39 H 13.566687 12.104898 10.185232 9.430309 10.424322 40 H 12.390058 11.512385 9.189345 8.428309 8.968112 41 H 9.951842 9.053361 6.769305 5.947124 6.518604 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008715 22 C 4.545797 5.741989 6.165781 5.536147 4.317951 23 C 6.511503 7.738629 8.340033 7.860843 6.699017 24 C 6.618792 7.744162 8.118007 7.472113 6.341964 25 C 7.927734 8.971382 9.227994 8.517954 7.456452 26 C 9.074238 10.162829 10.509665 9.854528 8.774649 27 C 10.300184 11.329957 11.588306 10.888423 9.860390 28 C 10.515814 11.440407 11.532806 10.750860 9.808179 29 C 9.551871 10.403697 10.384221 9.545614 8.654244 30 C 8.219937 9.124607 9.172366 8.355417 7.401286 31 C 11.876906 12.756454 12.788693 11.985803 11.092171 32 H 4.640214 4.713495 4.910131 4.908379 4.773795 33 H 4.002935 5.097155 6.033869 5.987219 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904198 4.898648 3.934560 2.702865 37 H 7.373204 8.607116 9.286694 8.876025 7.729505 38 H 9.132992 10.292429 10.772438 10.196176 9.070986 39 H 11.197552 12.256455 12.573004 11.906945 10.862541 40 H 9.953299 10.702947 10.545690 9.652850 8.857245 41 H 7.525267 8.352820 8.289581 7.414324 6.509795 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017361 4.726796 3.020260 2.506568 1.401971 27 C 7.216053 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470856 5.547499 4.963375 3.756133 2.422470 30 C 5.105432 4.162891 3.787025 2.477020 1.402691 31 C 8.790546 7.742589 6.616550 5.692885 4.223534 32 H 6.501454 7.733805 9.821227 9.944517 11.277495 33 H 4.635415 5.285581 6.666387 7.256884 8.706705 34 H 3.894499 4.639290 6.312099 6.646746 8.019774 35 H 6.067700 7.171105 9.302634 9.049695 10.103844 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934251 38 H 6.195707 4.838893 2.719186 2.743832 2.166940 39 H 8.151406 6.875378 5.063055 4.654782 3.407539 40 H 6.956495 6.192483 5.909178 4.626395 3.408206 41 H 4.477774 3.773644 4.057911 2.666283 2.149701 42 H 2.690727 3.866105 6.056704 5.867438 7.059315 43 H 2.820215 3.519234 5.223520 5.417532 6.738204 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420410 13.664153 13.870037 12.863060 11.538409 33 H 9.557442 10.913756 11.474712 10.784897 9.411530 34 H 9.054552 10.335253 10.688816 9.836346 8.484096 35 H 11.390160 12.426280 12.313273 11.139779 9.978590 36 H 6.241293 7.313423 7.305263 6.220375 4.923233 37 H 2.887666 4.217662 5.257626 5.292796 4.303301 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225074 9.381019 9.523508 8.542064 7.259378 43 H 7.701655 8.964484 9.365190 8.597041 7.273620 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076921 4.921630 3.519121 0.000000 35 H 13.528584 5.488200 6.994692 4.271828 0.000000 36 H 8.621900 6.661864 5.415044 4.527349 5.884895 37 H 6.589088 10.683056 7.294739 7.066503 10.235880 38 H 4.580394 12.427809 9.278502 8.987587 11.685076 39 H 2.670579 14.555071 11.632490 11.166622 13.417424 40 H 2.673300 13.200187 11.418762 10.337364 11.238913 41 H 4.597573 10.783636 8.981110 7.902397 9.074338 42 H 10.847436 4.590774 3.833081 4.505556 6.125109 43 H 10.742803 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589901 2.231007 0.000000 39 H 8.312696 4.667902 2.458134 0.000000 40 H 6.550919 6.316547 4.964168 4.306403 0.000000 41 H 4.122239 4.783356 4.303150 4.963180 2.484411 42 H 2.691286 7.031931 8.364472 10.294960 8.910068 43 H 3.393562 6.049976 7.616043 9.762994 9.160924 41 42 43 41 H 0.000000 42 H 6.560715 0.000000 43 H 6.801598 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465297970 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016978712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000036 -0.000021 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2897 1771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2443 1676. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 -0.000000040 -0.000000139 2 9 -0.000000701 -0.000000209 0.000000298 3 9 -0.000000840 0.000000307 0.000000033 4 8 0.000000143 0.000000217 -0.000000147 5 1 0.000000177 0.000000004 -0.000000042 6 7 -0.000000387 0.000000879 -0.000000433 7 7 -0.000000718 0.000000814 -0.000000320 8 7 -0.000000360 0.000000750 -0.000000352 9 7 0.000000232 -0.000000156 0.000000019 10 7 0.000000846 -0.000000985 0.000000376 11 6 -0.000000722 0.000000917 -0.000000365 12 6 -0.000000201 0.000000791 -0.000000413 13 6 -0.000000250 0.000000606 -0.000000303 14 6 -0.000000150 0.000000247 -0.000000098 15 6 -0.000000497 0.000000131 0.000000029 16 6 -0.000000456 0.000000005 0.000000104 17 6 -0.000000734 -0.000000090 0.000000227 18 6 -0.000001051 -0.000000093 0.000000314 19 6 -0.000001109 0.000000002 0.000000212 20 6 -0.000000825 0.000000142 0.000000089 21 6 -0.000000106 0.000000104 -0.000000043 22 6 0.000000200 -0.000000020 -0.000000019 23 6 0.000000800 -0.000000239 -0.000000045 24 6 0.000000541 -0.000000255 0.000000016 25 6 0.000000626 -0.000000420 0.000000112 26 6 0.000000964 -0.000000506 0.000000082 27 6 0.000001027 -0.000000619 0.000000150 28 6 0.000000735 -0.000000711 0.000000257 29 6 0.000000380 -0.000000646 0.000000297 30 6 0.000000330 -0.000000477 0.000000207 31 6 0.000000800 -0.000000866 0.000000310 32 1 -0.000000959 0.000000983 -0.000000356 33 1 0.000000096 0.000000732 -0.000000451 34 1 -0.000000208 0.000000002 0.000000048 35 1 -0.000001265 -0.000000216 0.000000423 36 1 -0.000000331 0.000000102 0.000000016 37 1 0.000001086 -0.000000302 -0.000000066 38 1 0.000001196 -0.000000440 -0.000000029 39 1 0.000001293 -0.000000693 0.000000105 40 1 0.000000171 -0.000000700 0.000000364 41 1 0.000000068 -0.000000440 0.000000234 42 1 -0.000000458 0.000000672 -0.000000289 43 1 -0.000000011 0.000000716 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000010 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 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=-1.29D-12 R= 2.07D+01 Trust test= 2.07D+01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00041 0.00226 0.00567 0.00614 0.01055 Eigenvalues --- 0.01337 0.01341 0.01511 0.01572 0.01793 Eigenvalues --- 0.01827 0.01838 0.01930 0.02018 0.02055 Eigenvalues --- 0.02062 0.02099 0.02123 0.02128 0.02164 Eigenvalues --- 0.02167 0.02168 0.02195 0.02200 0.02271 Eigenvalues --- 0.02295 0.02370 0.02425 0.02455 0.02474 Eigenvalues --- 0.02537 0.03761 0.04651 0.05357 0.05499 Eigenvalues --- 0.05744 0.06261 0.06534 0.07298 0.07406 Eigenvalues --- 0.08043 0.08335 0.09276 0.12643 0.13214 Eigenvalues --- 0.15075 0.15694 0.15857 0.15869 0.15967 Eigenvalues --- 0.15998 0.16003 0.16008 0.16025 0.16141 Eigenvalues --- 0.16232 0.16431 0.19311 0.21131 0.22046 Eigenvalues --- 0.22973 0.23156 0.23389 0.23559 0.23727 Eigenvalues --- 0.23957 0.24422 0.24674 0.24868 0.24961 Eigenvalues --- 0.25046 0.25209 0.25652 0.25870 0.26020 Eigenvalues --- 0.27091 0.29798 0.32526 0.33377 0.34345 Eigenvalues --- 0.34415 0.34908 0.35043 0.35264 0.35296 Eigenvalues --- 0.35314 0.35385 0.35459 0.35594 0.35753 Eigenvalues --- 0.35887 0.35994 0.36402 0.37410 0.39965 Eigenvalues --- 0.40632 0.41299 0.41562 0.42017 0.42359 Eigenvalues --- 0.43301 0.43825 0.44840 0.45208 0.45433 Eigenvalues --- 0.45874 0.46457 0.46648 0.46836 0.48408 Eigenvalues --- 0.49195 0.51401 0.51836 0.52249 0.53027 Eigenvalues --- 0.53710 0.54082 0.54767 0.56469 0.57797 Eigenvalues --- 0.60499 0.66324 1.26284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.01941729D-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= 4.05120770D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 -0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 -0.00000 0.00000 0.00000 0.00000 2.53340 R14 2.53372 0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 -0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65013 -0.00000 0.00000 0.00000 0.00000 2.65013 R43 2.70214 -0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 0.00000 0.00000 0.00000 0.00000 2.61898 R45 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 -0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 -0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 -0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 -0.00000 0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 A12 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 -0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 -0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90507 -0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 0.00000 0.00000 0.00000 0.00000 1.95144 A26 1.86713 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A45 2.01210 0.00000 0.00000 0.00000 0.00000 2.01210 A46 1.96708 0.00000 0.00000 0.00000 0.00000 1.96708 A47 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 A48 2.11970 0.00000 0.00000 -0.00000 -0.00000 2.11970 A49 1.94895 -0.00000 0.00000 -0.00000 -0.00000 1.94895 A50 2.10252 0.00000 0.00000 0.00000 0.00000 2.10253 A51 2.23157 0.00000 0.00000 -0.00000 -0.00000 2.23157 A52 2.00110 0.00000 0.00000 0.00000 0.00000 2.00110 A53 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A54 2.18674 -0.00000 0.00000 -0.00000 -0.00000 2.18674 A55 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10471 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A59 2.10629 -0.00000 0.00000 -0.00000 -0.00000 2.10629 A60 2.07211 0.00000 0.00000 0.00000 0.00000 2.07212 A61 2.08825 0.00000 0.00000 -0.00000 -0.00000 2.08825 A62 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A64 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A65 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A68 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 -0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A71 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D2 3.07904 -0.00000 0.00000 -0.00000 -0.00000 3.07903 D3 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12418 0.00000 0.00000 -0.00001 -0.00001 3.12417 D5 -2.87971 0.00000 0.00000 -0.00000 -0.00000 -2.87972 D6 -0.81821 0.00000 0.00000 -0.00000 -0.00000 -0.81822 D7 1.28149 -0.00000 0.00000 -0.00000 -0.00000 1.28149 D8 0.00389 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0.01235 D27 -3.07621 0.00000 0.00000 0.00000 0.00000 -3.07621 D28 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D29 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D30 1.20772 0.00000 0.00000 0.00000 0.00000 1.20772 D31 -0.88532 -0.00000 0.00000 0.00000 0.00000 -0.88532 D32 -2.94760 -0.00000 0.00000 0.00000 0.00000 -2.94760 D33 -2.99460 0.00000 0.00000 0.00000 0.00000 -2.99460 D34 1.19554 -0.00000 0.00000 0.00000 0.00000 1.19554 D35 -0.86674 0.00000 0.00000 0.00000 0.00000 -0.86674 D36 -0.89469 0.00000 0.00000 0.00000 0.00000 -0.89469 D37 -2.98774 -0.00000 0.00000 0.00000 0.00000 -2.98774 D38 1.23317 0.00000 0.00000 0.00000 0.00000 1.23317 D39 -0.08496 0.00000 0.00000 -0.00000 -0.00000 -0.08496 D40 -3.11752 0.00000 0.00000 0.00000 0.00000 -3.11752 D41 1.93042 -0.00000 0.00000 -0.00000 -0.00000 1.93042 D42 -1.10213 -0.00000 0.00000 -0.00000 -0.00000 -1.10213 D43 -2.23834 0.00000 0.00000 -0.00000 -0.00000 -2.23834 D44 1.01229 0.00000 0.00000 0.00000 0.00000 1.01229 D45 0.13009 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0.00000 0.00000 0.00009 0.00009 -2.96894 D83 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D84 0.01647 0.00000 0.00000 0.00001 0.00001 0.01647 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12294 0.00000 0.00000 0.00001 0.00001 -3.12293 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D89 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D90 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D91 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D93 3.12665 0.00000 0.00000 -0.00001 -0.00001 3.12665 D94 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D95 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.905822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184282 5.327270 7.763832 2 9 0 -0.091044 7.405883 1.286563 3 9 0 2.995562 10.136957 4.854870 4 8 0 2.694534 5.903337 5.077577 5 1 0 1.744028 5.734033 5.026043 6 7 0 4.827393 6.201736 1.542021 7 7 0 4.811187 8.212053 2.581786 8 7 0 4.680976 7.209783 3.479013 9 7 0 1.876912 7.709045 8.781206 10 7 0 -0.081257 9.166741 15.977938 11 6 0 4.898791 7.555522 1.439860 12 6 0 4.681024 6.023313 2.841298 13 6 0 4.408456 7.491488 4.862921 14 6 0 2.904464 7.296048 5.174688 15 6 0 2.055717 8.087010 4.125158 16 6 0 1.302611 7.385032 3.180506 17 6 0 0.628576 8.093695 2.194383 18 6 0 0.631444 9.492816 2.165031 19 6 0 1.414057 10.162255 3.082686 20 6 0 2.129869 9.476749 4.024082 21 6 0 2.547315 7.824946 6.503932 22 6 0 2.193384 7.100950 7.629115 23 6 0 1.759418 5.486598 9.392354 24 6 0 1.643065 6.831176 9.767296 25 6 0 1.278260 7.310262 11.107854 26 6 0 1.209751 6.440087 12.204951 27 6 0 0.859512 6.913511 13.460364 28 6 0 0.573986 8.275058 13.633226 29 6 0 0.643924 9.155308 12.543744 30 6 0 0.994587 8.671394 11.293305 31 6 0 0.212721 8.767191 14.926259 32 1 0 5.026498 8.072718 0.498837 33 1 0 4.572942 5.083863 3.362218 34 1 0 1.278162 6.302176 3.151687 35 1 0 -0.021698 10.001355 1.456120 36 1 0 2.557261 8.902119 6.630346 37 1 0 1.596406 4.609772 10.005158 38 1 0 1.441372 5.386095 12.091012 39 1 0 0.809442 6.238543 14.308315 40 1 0 0.422196 10.208152 12.684322 41 1 0 1.051626 9.341816 10.442541 42 1 0 4.706679 8.519509 5.056610 43 1 0 4.980607 6.812636 5.499973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173057 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938510 4.250148 0.000000 5 H 2.802635 4.488461 4.580543 0.966840 0.000000 6 N 6.816279 5.070132 5.460452 4.139842 4.675927 7 N 6.486617 5.134139 3.488361 4.004918 4.639228 8 N 5.304433 5.255232 3.647185 2.864989 3.632740 9 N 2.608137 7.754640 4.749974 4.200709 4.244947 10 N 9.345894 14.796527 11.581484 11.712074 11.621495 11 C 7.233692 4.994431 4.684911 4.563054 5.111856 12 C 5.563231 5.205894 4.880300 2.993574 3.671885 13 C 4.248067 5.748318 2.999140 2.346451 3.196002 14 C 3.331428 4.909444 2.860305 1.411788 1.951563 15 C 4.568658 3.623553 2.370247 2.466499 2.538749 16 C 5.100843 2.351538 3.639048 2.780602 2.515285 17 C 6.410310 1.347248 4.105573 4.168772 3.851044 18 C 7.149101 2.376759 3.638572 5.061979 4.853008 19 C 6.773733 3.617869 2.375381 4.874177 4.847130 20 C 5.586310 4.088393 1.369492 3.768020 3.893677 21 C 2.820908 5.861526 2.875018 2.397653 2.683531 22 C 1.778812 6.748301 4.190139 2.862826 2.974284 23 C 1.690556 8.532977 6.613823 4.434570 4.373343 24 C 2.562912 8.675267 6.073662 4.894889 4.867586 25 C 3.991944 9.916748 7.073834 6.352126 6.299988 26 C 4.680985 11.037936 8.419006 7.300147 7.233304 27 C 6.059839 12.220778 9.434396 8.640536 8.562202 28 C 6.762566 12.395072 9.294634 9.128029 9.050381 29 C 6.314597 11.415989 8.100162 8.397855 8.332537 30 C 5.005569 10.144703 6.899654 7.013361 6.961919 31 C 8.186603 13.710825 10.538184 10.552610 10.467053 32 H 8.270177 5.220576 5.230756 5.577557 6.061324 33 H 5.013896 5.608287 5.499991 2.672529 3.345712 34 H 4.800351 2.563509 4.533856 2.423682 2.013214 35 H 8.154793 2.601929 4.546840 6.106278 5.837138 36 H 3.768746 6.148842 2.206637 3.379738 3.643062 37 H 2.425684 9.310189 7.683286 5.211549 5.106598 38 H 4.390884 11.097926 8.794768 7.143264 7.080003 39 H 6.749138 13.104945 10.456786 9.427218 9.342834 40 H 7.151166 11.748406 8.241820 9.030920 8.967397 41 H 4.957315 9.427909 5.969355 6.580663 6.544766 42 H 4.886914 6.202545 2.363210 3.300534 4.066585 43 H 3.892403 6.620151 3.925261 2.496272 3.444333 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877194 6.018745 0.000000 10 N 15.533248 14.293506 13.517828 7.599490 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451622 12 C 1.319613 2.207911 1.346993 6.781390 14.322422 13 C 3.587108 2.425898 1.438342 4.670011 12.104032 14 C 4.253404 3.346311 2.457387 3.772718 11.363284 15 C 4.231907 3.160735 2.842361 4.674785 12.092182 16 C 4.063115 3.654112 3.396052 5.639384 12.994762 17 C 4.651359 4.202181 4.342064 6.715097 13.843470 18 C 5.368923 4.391388 4.830890 6.964683 13.835124 19 C 5.450708 3.949010 4.421191 6.221384 13.019775 20 C 4.915585 3.296838 3.456065 5.081239 12.160586 21 C 5.696852 4.545129 3.752475 2.376732 9.923034 22 C 6.693228 5.793356 4.839763 1.340615 8.896310 23 C 8.458819 7.945139 6.817072 2.307938 7.765401 24 C 8.842584 7.973417 6.993909 1.340788 6.855671 25 C 10.263057 9.273006 8.353908 2.435303 5.386327 26 C 11.262426 10.426673 9.422518 3.711790 4.830815 27 C 12.581637 11.646691 10.691994 4.854121 3.507174 28 C 12.984120 11.836054 11.005009 5.055698 2.592704 29 C 12.135193 10.839577 10.111984 4.215285 3.509943 30 C 10.764625 9.521975 8.762930 2.831122 4.832038 31 C 14.388001 13.184843 12.386697 6.453749 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336726 33 H 2.151163 3.232863 2.131864 6.597393 14.053037 34 H 3.898481 4.056438 3.536953 5.833461 13.212360 35 H 6.161020 5.274989 5.830962 7.906725 14.545904 36 H 6.191657 4.684785 4.159936 2.551960 9.716443 37 H 9.197734 8.855377 7.672366 3.343985 7.697703 38 H 11.109078 10.476978 9.380160 4.067014 5.632040 39 H 13.383704 12.546720 11.541484 5.818143 3.486450 40 H 12.633606 11.194145 10.576632 4.857576 3.490832 41 H 10.165420 8.786475 8.136859 2.471249 5.652848 42 H 4.211767 2.496038 2.050575 4.747321 11.942305 43 H 4.007750 3.240815 2.081294 4.604668 11.872322 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577622 2.536596 1.564450 0.000000 16 C 3.998928 3.658280 3.533854 2.559416 1.397250 17 C 4.369631 4.596446 4.665966 3.833813 2.400972 18 C 4.742281 5.375303 5.054675 4.364681 2.801239 19 C 4.651592 5.278464 4.389608 3.848757 2.409381 20 C 4.246911 4.453492 3.136378 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443136 22 C 6.769989 5.502077 3.565234 2.562793 3.642661 23 C 8.796492 7.193065 5.617183 4.730110 5.881606 24 C 8.970543 7.606004 5.668888 4.785320 5.794922 25 C 10.326592 9.031666 6.987857 6.152007 7.068650 26 C 11.434178 9.995071 8.077287 7.282124 8.289215 27 C 12.697263 11.320820 9.319071 8.542868 9.484412 28 C 12.957618 11.764516 9.603926 8.828162 9.624669 29 C 11.998311 10.965630 8.714071 7.929053 8.602733 30 C 10.657315 9.593674 7.375400 6.555660 7.269789 31 C 14.328655 13.173491 10.977357 10.222664 10.978299 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310986 3.992166 34 H 4.196450 3.428349 3.760522 2.779420 2.176665 35 H 5.494869 6.313409 6.126336 5.450583 3.886404 36 H 5.851259 5.211025 2.922429 2.195212 2.681775 37 H 9.640930 7.926781 6.531042 5.679836 6.846646 38 H 11.406455 9.821334 8.092068 7.322848 8.433694 39 H 13.566663 12.104873 10.185197 9.430301 10.424333 40 H 12.390088 11.512412 9.189388 8.428322 8.968106 41 H 9.951874 9.053391 6.769356 5.947138 6.518594 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008715 22 C 4.545800 5.741992 6.165784 5.536150 4.317953 23 C 6.511511 7.738639 8.340042 7.860850 6.699021 24 C 6.618797 7.744169 8.118014 7.472118 6.341967 25 C 7.927738 8.971388 9.228000 8.517959 7.456455 26 C 9.074258 10.162857 10.509691 9.854543 8.774654 27 C 10.300201 11.329982 11.588330 10.888437 9.860396 28 C 10.515816 11.440410 11.532811 10.750867 9.808184 29 C 9.551857 10.403679 10.384208 9.545611 8.654247 30 C 8.219922 9.124587 9.172350 8.355411 7.401288 31 C 11.876907 12.756456 12.788698 11.985810 11.092176 32 H 4.640215 4.713494 4.910130 4.908377 4.773795 33 H 4.002931 5.097151 6.033865 5.987216 5.069923 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972039 4.904196 4.898646 3.934559 2.702864 37 H 7.373213 8.607126 9.286704 8.876032 7.729510 38 H 9.133024 10.292473 10.772476 10.196195 9.070989 39 H 11.197579 12.256493 12.573039 11.906965 10.862548 40 H 9.953274 10.702913 10.545662 9.652840 8.857248 41 H 7.525234 8.352777 8.289543 7.414307 6.509794 42 H 4.049010 5.000458 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457426 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429706 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549550 1.469592 0.000000 26 C 6.017353 4.726791 3.020262 2.506566 1.401971 27 C 7.216047 5.984798 4.403932 3.776173 2.422203 28 C 7.411037 6.328533 5.212078 4.262996 2.793624 29 C 6.470865 5.547503 4.963368 3.756133 2.422469 30 C 5.105442 4.162895 3.787019 2.477020 1.402691 31 C 8.790549 7.742589 6.616545 5.692884 4.223533 32 H 6.501454 7.733805 9.821226 9.944516 11.277494 33 H 4.635414 5.285579 6.666382 7.256880 8.706702 34 H 3.894499 4.639292 6.312107 6.646750 8.019777 35 H 6.067701 7.171109 9.302646 9.049703 10.103853 36 H 1.084611 2.091449 4.464418 3.868464 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934247 38 H 6.195690 4.838882 2.719193 2.743829 2.166939 39 H 8.151397 6.875372 5.063057 4.654781 3.407539 40 H 6.956510 6.192490 5.909171 4.626395 3.408205 41 H 4.477792 3.773653 4.057903 2.666284 2.149701 42 H 2.690727 3.866102 6.056697 5.867433 7.059312 43 H 2.820215 3.519230 5.223511 5.417525 6.738199 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793661 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420393 13.664140 13.870039 12.863077 11.538426 33 H 9.557423 10.913740 11.474710 10.784909 9.411543 34 H 9.054573 10.335271 10.688816 9.836329 8.484077 35 H 11.390192 12.426310 12.313280 11.139761 9.978570 36 H 6.241283 7.313416 7.305266 6.220389 4.923248 37 H 2.887672 4.217663 5.257618 5.292782 4.303288 38 H 1.085141 2.132296 3.387756 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225040 9.380992 9.523510 8.542096 7.259412 43 H 7.701616 8.964453 9.365190 8.597072 7.273653 31 32 33 34 35 31 C 0.000000 32 H 15.225152 0.000000 33 H 12.895948 4.163882 0.000000 34 H 12.076920 4.921632 3.519117 0.000000 35 H 13.528590 5.488197 6.994687 4.271828 0.000000 36 H 8.621905 6.661865 5.415045 4.527347 5.884893 37 H 6.589078 10.683055 7.294737 7.066511 10.235892 38 H 4.580395 12.427776 9.278466 8.987623 11.685124 39 H 2.670579 14.555049 11.632465 11.166651 13.417468 40 H 2.673299 13.200217 11.418785 10.337333 11.238876 41 H 4.597573 10.783667 8.981136 7.902359 9.074292 42 H 10.847441 4.590774 3.833081 4.505556 6.125108 43 H 10.742806 5.157643 2.779360 4.413968 7.179396 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589879 2.231031 0.000000 39 H 8.312684 4.667908 2.458136 0.000000 40 H 6.550943 6.316530 4.964169 4.306403 0.000000 41 H 4.122269 4.783339 4.303149 4.963181 2.484412 42 H 2.691289 7.031925 8.364409 10.294916 8.910124 43 H 3.393565 6.049969 7.615970 9.762944 9.160978 41 42 43 41 H 0.000000 42 H 6.560782 0.000000 43 H 6.801663 1.784663 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): 0.3397146 0.0578700 0.0550342 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 2815.7464687596 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016367972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000072 0.000042 -0.000023 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2814 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2826 116. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000624 -0.000000026 -0.000000077 2 9 -0.000000706 -0.000000230 0.000000277 3 9 -0.000000855 0.000000286 0.000000020 4 8 0.000000141 0.000000216 -0.000000167 5 1 0.000000156 -0.000000004 -0.000000046 6 7 -0.000000409 0.000000892 -0.000000441 7 7 -0.000000704 0.000000825 -0.000000313 8 7 -0.000000399 0.000000745 -0.000000385 9 7 0.000000223 -0.000000138 0.000000014 10 7 0.000000850 -0.000000980 0.000000383 11 6 -0.000000717 0.000000909 -0.000000361 12 6 -0.000000153 0.000000785 -0.000000385 13 6 -0.000000274 0.000000622 -0.000000284 14 6 -0.000000162 0.000000328 -0.000000150 15 6 -0.000000474 0.000000033 0.000000067 16 6 -0.000000421 0.000000007 0.000000124 17 6 -0.000000738 -0.000000076 0.000000234 18 6 -0.000001066 -0.000000106 0.000000309 19 6 -0.000001110 0.000000052 0.000000212 20 6 -0.000000787 0.000000153 0.000000114 21 6 -0.000000108 0.000000099 -0.000000053 22 6 0.000000199 -0.000000045 -0.000000018 23 6 0.000000817 -0.000000235 -0.000000096 24 6 0.000000555 -0.000000303 0.000000077 25 6 0.000000612 -0.000000415 0.000000094 26 6 0.000000957 -0.000000501 0.000000066 27 6 0.000000994 -0.000000606 0.000000136 28 6 0.000000732 -0.000000705 0.000000268 29 6 0.000000408 -0.000000650 0.000000327 30 6 0.000000347 -0.000000489 0.000000211 31 6 0.000000806 -0.000000878 0.000000273 32 1 -0.000000960 0.000000983 -0.000000357 33 1 0.000000096 0.000000730 -0.000000449 34 1 -0.000000213 -0.000000008 0.000000049 35 1 -0.000001272 -0.000000213 0.000000421 36 1 -0.000000336 0.000000105 0.000000021 37 1 0.000001087 -0.000000282 -0.000000095 38 1 0.000001171 -0.000000434 -0.000000013 39 1 0.000001280 -0.000000700 0.000000101 40 1 0.000000182 -0.000000695 0.000000362 41 1 0.000000082 -0.000000430 0.000000236 42 1 -0.000000456 0.000000668 -0.000000293 43 1 0.000000000 0.000000711 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000019 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 37 DE= 6.28D-11 DEPred=-5.91D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00025 0.00283 0.00567 0.00622 0.01059 Eigenvalues --- 0.01339 0.01363 0.01517 0.01573 0.01794 Eigenvalues --- 0.01827 0.01845 0.01940 0.02018 0.02055 Eigenvalues --- 0.02062 0.02102 0.02123 0.02128 0.02164 Eigenvalues --- 0.02167 0.02169 0.02195 0.02200 0.02273 Eigenvalues --- 0.02295 0.02370 0.02431 0.02456 0.02477 Eigenvalues --- 0.02537 0.03781 0.04656 0.05365 0.05502 Eigenvalues --- 0.05745 0.06270 0.06545 0.07307 0.07384 Eigenvalues --- 0.08053 0.08335 0.09291 0.12655 0.13230 Eigenvalues --- 0.15075 0.15698 0.15864 0.15872 0.15968 Eigenvalues --- 0.15999 0.16003 0.16008 0.16025 0.16141 Eigenvalues --- 0.16235 0.16433 0.19328 0.21169 0.22046 Eigenvalues --- 0.22974 0.23144 0.23404 0.23598 0.23730 Eigenvalues --- 0.23955 0.24434 0.24701 0.24869 0.24959 Eigenvalues --- 0.25043 0.25208 0.25677 0.25875 0.26030 Eigenvalues --- 0.27091 0.29849 0.32520 0.33386 0.34350 Eigenvalues --- 0.34426 0.34908 0.35050 0.35264 0.35296 Eigenvalues --- 0.35314 0.35385 0.35458 0.35597 0.35755 Eigenvalues --- 0.35892 0.35995 0.36415 0.37586 0.39961 Eigenvalues --- 0.40638 0.41302 0.41575 0.42013 0.42358 Eigenvalues --- 0.43320 0.43831 0.44857 0.45271 0.45446 Eigenvalues --- 0.45854 0.46460 0.46666 0.46841 0.48418 Eigenvalues --- 0.49184 0.51395 0.51829 0.52251 0.53054 Eigenvalues --- 0.53708 0.54092 0.54703 0.56452 0.57820 Eigenvalues --- 0.60517 0.66388 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.00861654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30839 0.69161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 -0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 -0.00000 0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 0.00000 -0.00000 2.58796 R5 1.82706 0.00000 -0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 0.00000 2.66789 R7 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 -0.00000 -0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53340 -0.00000 -0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 0.00000 2.04021 R18 2.92596 -0.00000 -0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06494 0.00000 -0.00000 0.00000 -0.00000 2.06494 R21 2.95638 -0.00000 -0.00000 0.00000 -0.00000 2.95638 R22 2.78642 0.00000 -0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 0.00000 2.64042 R24 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 0.00000 -0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 0.00000 0.00000 -0.00000 0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R32 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R33 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 -0.00000 -0.00000 0.00000 -0.00000 2.04486 R35 2.77713 0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 0.00000 -0.00000 0.00000 -0.00000 2.62043 R39 2.05062 -0.00000 -0.00000 0.00000 -0.00000 2.05062 R40 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 -0.00000 -0.00000 -0.00000 -0.00000 2.05025 R42 2.65013 -0.00000 -0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 -0.00000 -0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 0.00000 -0.00000 0.00000 -0.00000 2.61898 R45 2.05051 -0.00000 -0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 0.00000 -0.00000 0.00000 -0.00000 2.04974 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A3 1.78693 0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 0.00000 -0.00000 0.00000 -0.00000 1.78426 A5 1.91656 0.00000 0.00000 -0.00000 0.00000 1.91656 A6 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A7 2.24983 0.00000 -0.00000 0.00000 -0.00000 2.24983 A8 1.95651 0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 -0.00000 0.00000 -0.00000 0.00000 2.01169 A10 2.15061 -0.00000 -0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 0.00000 -0.00000 0.00000 0.00000 2.12085 A12 1.92522 -0.00000 -0.00000 0.00000 -0.00000 1.92522 A13 2.21908 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 0.00000 0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 0.00000 -0.00000 -0.00000 -0.00000 1.93163 A16 1.88018 -0.00000 0.00000 -0.00000 0.00000 1.88018 A17 1.91777 -0.00000 -0.00000 0.00000 -0.00000 1.91777 A18 1.92809 -0.00000 0.00000 0.00000 0.00000 1.92809 A19 1.88893 0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 0.00000 -0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 0.00000 0.00000 -0.00000 0.00000 1.82875 A22 1.95189 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.07750 D59 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D60 -0.05677 -0.00000 -0.00000 -0.00000 -0.00000 -0.05677 D61 0.06503 -0.00000 0.00000 0.00000 0.00000 0.06503 D62 -3.12984 -0.00000 0.00000 -0.00000 -0.00000 -3.12984 D63 -3.10546 0.00000 0.00000 0.00000 0.00000 -3.10546 D64 0.09118 0.00000 0.00000 0.00000 0.00000 0.09118 D65 0.09010 0.00000 0.00000 0.00000 0.00000 0.09010 D66 -2.99644 0.00000 0.00000 0.00000 0.00000 -2.99644 D67 -0.03922 -0.00000 -0.00000 -0.00000 -0.00000 -0.03922 D68 3.04468 -0.00000 -0.00000 -0.00000 -0.00000 3.04468 D69 3.04017 0.00000 -0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 -0.00000 -0.00000 -0.00000 -0.00000 -0.04410 D71 0.07166 -0.00000 -0.00000 0.00000 -0.00000 0.07166 D72 -3.13024 -0.00000 0.00000 0.00000 0.00000 -3.13024 D73 -3.07123 -0.00000 -0.00000 0.00000 -0.00000 -3.07123 D74 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D75 0.00763 0.00000 -0.00000 -0.00000 -0.00000 0.00763 D76 3.13341 0.00000 0.00000 0.00000 0.00000 3.13342 D77 -3.11537 0.00000 -0.00001 -0.00000 -0.00001 -3.11538 D78 0.01041 -0.00000 -0.00000 -0.00000 -0.00000 0.01041 D79 -2.98335 -0.00000 -0.00006 -0.00000 -0.00006 -2.98340 D80 0.15606 -0.00000 -0.00006 0.00000 -0.00006 0.15600 D81 0.17484 -0.00000 -0.00006 -0.00000 -0.00006 0.17478 D82 -2.96894 -0.00000 -0.00006 -0.00000 -0.00006 -2.96900 D83 -3.13829 0.00000 -0.00000 0.00000 -0.00000 -3.13829 D84 0.01647 -0.00000 -0.00001 0.00000 -0.00001 0.01647 D85 0.00549 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D86 -3.12293 -0.00000 -0.00001 -0.00000 -0.00001 -3.12293 D87 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D88 -0.00104 -0.00000 0.00000 -0.00000 0.00000 -0.00104 D89 -0.00514 0.00000 0.00000 -0.00000 0.00000 -0.00513 D90 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D91 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D92 -3.13909 -0.00000 -0.00000 0.00000 -0.00000 -3.13909 D93 3.12665 -0.00000 0.00000 0.00000 0.00000 3.12665 D94 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D95 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D106 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.665832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184294 5.327270 7.763833 2 9 0 -0.091047 7.405852 1.286569 3 9 0 2.995540 10.136960 4.854866 4 8 0 2.694552 5.903337 5.077580 5 1 0 1.744048 5.734024 5.026044 6 7 0 4.827404 6.201751 1.542021 7 7 0 4.811179 8.212069 2.581782 8 7 0 4.680980 7.209799 3.479011 9 7 0 1.876912 7.709043 8.781206 10 7 0 -0.081251 9.166748 15.977936 11 6 0 4.898789 7.555537 1.439857 12 6 0 4.681039 6.023328 2.841299 13 6 0 4.408459 7.491504 4.862920 14 6 0 2.904469 7.296050 5.174689 15 6 0 2.055713 8.087003 4.125159 16 6 0 1.302612 7.385017 3.180509 17 6 0 0.628568 8.093672 2.194387 18 6 0 0.631423 9.492793 2.165033 19 6 0 1.414031 10.162241 3.082686 20 6 0 2.129852 9.476743 4.024081 21 6 0 2.547317 7.824946 6.503932 22 6 0 2.193389 7.100949 7.629116 23 6 0 1.759425 5.486596 9.392354 24 6 0 1.643066 6.831174 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209686 6.440076 12.204939 27 6 0 0.859449 6.913502 13.460351 28 6 0 0.573987 8.275061 13.633225 29 6 0 0.643988 9.155320 12.543755 30 6 0 0.994649 8.671404 11.293316 31 6 0 0.212725 8.767196 14.926257 32 1 0 5.026488 8.072733 0.498833 33 1 0 4.572968 5.083878 3.362220 34 1 0 1.278173 6.302160 3.151691 35 1 0 -0.021727 10.001325 1.456124 36 1 0 2.557256 8.902120 6.630346 37 1 0 1.596421 4.609769 10.005158 38 1 0 1.441252 5.386072 12.090992 39 1 0 0.809328 6.238525 14.308292 40 1 0 0.422311 10.208174 12.684342 41 1 0 1.051736 9.341834 10.442561 42 1 0 4.706673 8.519528 5.056607 43 1 0 4.980617 6.812659 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173049 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802634 4.488458 4.580543 0.966840 0.000000 6 N 6.816281 5.070136 5.460453 4.139841 4.675924 7 N 6.486620 5.134139 3.488361 4.004917 4.639225 8 N 5.304437 5.255233 3.647184 2.864989 3.632739 9 N 2.608136 7.754635 4.749974 4.200709 4.244949 10 N 9.345897 14.796524 11.581478 11.712075 11.621500 11 C 7.233694 4.994433 4.684910 4.563053 5.111852 12 C 5.563234 5.205897 4.880300 2.993574 3.671883 13 C 4.248072 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860305 1.411788 1.951563 15 C 4.568655 3.623553 2.370247 2.466499 2.538747 16 C 5.100837 2.351538 3.639048 2.780602 2.515281 17 C 6.410304 1.347248 4.105573 4.168772 3.851040 18 C 7.149095 2.376759 3.638572 5.061979 4.853005 19 C 6.773728 3.617869 2.375381 4.874177 4.847129 20 C 5.586307 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397653 2.683533 22 C 1.778811 6.748297 4.190139 2.862826 2.974285 23 C 1.690555 8.532967 6.613823 4.434569 4.373342 24 C 2.562912 8.675260 6.073662 4.894889 4.867587 25 C 3.991945 9.916741 7.073834 6.352127 6.299990 26 C 4.680985 11.037909 8.419014 7.300148 7.233297 27 C 6.059840 12.220754 9.434402 8.640538 8.562197 28 C 6.762568 12.395068 9.294631 9.128030 9.050385 29 C 6.314599 11.416004 8.100150 8.397856 8.332549 30 C 5.005571 10.144720 6.899642 7.013362 6.961932 31 C 8.186605 13.710822 10.538180 10.552611 10.467058 32 H 8.270179 5.220577 5.230756 5.577556 6.061321 33 H 5.013900 5.608290 5.499991 2.672530 3.345711 34 H 4.800346 2.563509 4.533856 2.423682 2.013210 35 H 8.154785 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148843 2.206637 3.379738 3.643065 37 H 2.425683 9.310179 7.683286 5.211548 5.106596 38 H 4.390885 11.097882 8.794786 7.143267 7.079989 39 H 6.749138 13.104907 10.456796 9.427219 9.342824 40 H 7.151169 11.748437 8.241800 9.030921 8.967415 41 H 4.957318 9.427946 5.969333 6.580663 6.544788 42 H 4.886919 6.202545 2.363209 3.300534 4.066585 43 H 3.892412 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293503 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451619 12 C 1.319613 2.207911 1.346993 6.781391 14.322421 13 C 3.587108 2.425899 1.438342 4.670013 12.104030 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674783 12.092179 16 C 4.063117 3.654112 3.396053 5.639381 12.994760 17 C 4.651362 4.202181 4.342065 6.715094 13.843466 18 C 5.368926 4.391389 4.830892 6.964679 13.835118 19 C 5.450711 3.949011 4.421192 6.221380 13.019768 20 C 4.915586 3.296838 3.456065 5.081237 12.160581 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458821 7.945142 6.817076 2.307938 7.765405 24 C 8.842586 7.973419 6.993912 1.340788 6.855671 25 C 10.263058 9.273007 8.353911 2.435303 5.386328 26 C 11.262438 10.426689 9.422535 3.711794 4.830815 27 C 12.581647 11.646704 10.692008 4.854124 3.507174 28 C 12.984120 11.836053 11.005009 5.055697 2.592704 29 C 12.135184 10.839562 10.111970 4.215281 3.509943 30 C 10.764616 9.521960 8.762915 2.831117 4.832038 31 C 14.388000 13.184840 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336723 33 H 2.151163 3.232863 2.131864 6.597394 14.053038 34 H 3.898482 4.056437 3.536954 5.833459 13.212360 35 H 6.161024 5.274991 5.830964 7.906720 14.545897 36 H 6.191657 4.684784 4.159935 2.551960 9.716440 37 H 9.197736 8.855379 7.672369 3.343985 7.697709 38 H 11.109101 10.477009 9.380193 4.067023 5.632039 39 H 13.383720 12.546741 11.541507 5.818147 3.486450 40 H 12.633590 11.194119 10.576607 4.857570 3.490832 41 H 10.165403 8.786445 8.136830 2.471239 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942301 43 H 4.007749 3.240816 2.081294 4.604670 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658282 3.533854 2.559416 1.397250 17 C 4.369632 4.596448 4.665966 3.833813 2.400972 18 C 4.742284 5.375306 5.054676 4.364681 2.801239 19 C 4.651594 5.278466 4.389609 3.848757 2.409381 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502078 3.565236 2.562794 3.642659 23 C 8.796495 7.193068 5.617188 4.730111 5.881602 24 C 8.970545 7.606007 5.668893 4.785320 5.794920 25 C 10.326594 9.031668 6.987860 6.152008 7.068647 26 C 11.434191 9.995085 8.077308 7.282129 8.289208 27 C 12.697273 11.320832 9.319087 8.542871 9.484406 28 C 12.957617 11.764517 9.603926 8.828162 9.624666 29 C 11.998299 10.965620 8.714055 7.929048 8.602734 30 C 10.657304 9.593664 7.375382 6.555655 7.269791 31 C 14.328653 13.173491 10.977356 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428351 3.760523 2.779420 2.176666 35 H 5.494872 6.313412 6.126337 5.450583 3.886404 36 H 5.851259 5.211024 2.922427 2.195211 2.681776 37 H 9.640931 7.926784 6.531046 5.679836 6.846641 38 H 11.406481 9.821361 8.092106 7.322859 8.433687 39 H 13.566681 12.104891 10.185223 9.430307 10.424325 40 H 12.390067 11.512393 9.189359 8.428313 8.968109 41 H 9.951852 9.053370 6.769321 5.947128 6.518600 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027764 4.295604 3.008715 22 C 4.545797 5.741989 6.165781 5.536148 4.317951 23 C 6.511504 7.738630 8.340034 7.860844 6.699017 24 C 6.618792 7.744162 8.118007 7.472113 6.341964 25 C 7.927733 8.971382 9.227994 8.517954 7.456452 26 C 9.074243 10.162836 10.509671 9.854531 8.774650 27 C 10.300188 11.329962 11.588311 10.888425 9.860391 28 C 10.515813 11.440406 11.532805 10.750861 9.808180 29 C 9.551865 10.403689 10.384215 9.545611 8.654244 30 C 8.219931 9.124599 9.172359 8.355414 7.401286 31 C 11.876905 12.756452 12.788692 11.985803 11.092172 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002934 5.097154 6.033868 5.987218 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904197 4.898647 3.934560 2.702865 37 H 7.373205 8.607117 9.286695 8.876026 7.729506 38 H 9.133000 10.292440 10.772448 10.196181 9.070986 39 H 11.197559 12.256465 12.573013 11.906950 10.862542 40 H 9.953290 10.702934 10.545679 9.652845 8.857245 41 H 7.525255 8.352805 8.289567 7.414317 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017358 4.726794 3.020261 2.506567 1.401971 27 C 7.216051 5.984801 4.403933 3.776174 2.422203 28 C 7.411036 6.328533 5.212081 4.262997 2.793625 29 C 6.470859 5.547501 4.963373 3.756133 2.422469 30 C 5.105435 4.162892 3.787023 2.477020 1.402691 31 C 8.790547 7.742589 6.616548 5.692885 4.223534 32 H 6.501454 7.733805 9.821227 9.944517 11.277495 33 H 4.635415 5.285581 6.666386 7.256884 8.706705 34 H 3.894499 4.639290 6.312101 6.646746 8.019774 35 H 6.067700 7.171105 9.302636 9.049695 10.103844 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234591 2.934250 38 H 6.195702 4.838889 2.719189 2.743831 2.166940 39 H 8.151403 6.875376 5.063056 4.654782 3.407539 40 H 6.956500 6.192485 5.909176 4.626395 3.408206 41 H 4.477779 3.773647 4.057908 2.666283 2.149701 42 H 2.690727 3.866105 6.056703 5.867438 7.059315 43 H 2.820215 3.519234 5.223519 5.417532 6.738204 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420405 13.664149 13.870038 12.863065 11.538414 33 H 9.557437 10.913752 11.474712 10.784901 9.411535 34 H 9.054557 10.335257 10.688815 9.836339 8.484089 35 H 11.390167 12.426287 12.313272 11.139770 9.978581 36 H 6.241290 7.313421 7.305264 6.220379 4.923238 37 H 2.887668 4.217662 5.257624 5.292791 4.303297 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878250 3.398026 2.148502 1.084675 42 H 8.225065 9.381011 9.523510 8.542074 7.259389 43 H 7.701644 8.964476 9.365192 8.597052 7.273632 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076920 4.921631 3.519120 0.000000 35 H 13.528583 5.488200 6.994691 4.271828 0.000000 36 H 8.621901 6.661864 5.415044 4.527348 5.884894 37 H 6.589085 10.683056 7.294740 7.066504 10.235882 38 H 4.580394 12.427799 9.278492 8.987597 11.685088 39 H 2.670579 14.555065 11.632484 11.166629 13.417435 40 H 2.673299 13.200196 11.418770 10.337353 11.238898 41 H 4.597573 10.783645 8.981118 7.902384 9.074322 42 H 10.847438 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589895 2.231015 0.000000 39 H 8.312692 4.667904 2.458135 0.000000 40 H 6.550927 6.316542 4.964169 4.306403 0.000000 41 H 4.122248 4.783351 4.303149 4.963181 2.484412 42 H 2.691286 7.031930 8.364454 10.294948 8.910086 43 H 3.393563 6.049976 7.616022 9.762981 9.160942 41 42 43 41 H 0.000000 42 H 6.560736 0.000000 43 H 6.801619 1.784663 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): 0.3397144 0.0578700 0.0550342 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 2815.7465178040 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016858687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000050 -0.000029 0.000016 Rot= 1.000000 0.000000 -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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3012. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2067 676. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3012. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2490 2411. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000000048 -0.000000114 2 9 -0.000000701 -0.000000217 0.000000292 3 9 -0.000000823 0.000000319 0.000000048 4 8 0.000000148 0.000000222 -0.000000159 5 1 0.000000159 -0.000000001 -0.000000042 6 7 -0.000000397 0.000000886 -0.000000427 7 7 -0.000000712 0.000000831 -0.000000322 8 7 -0.000000371 0.000000752 -0.000000356 9 7 0.000000218 -0.000000164 0.000000052 10 7 0.000000849 -0.000000988 0.000000368 11 6 -0.000000720 0.000000904 -0.000000359 12 6 -0.000000185 0.000000779 -0.000000419 13 6 -0.000000258 0.000000611 -0.000000300 14 6 -0.000000156 0.000000266 -0.000000128 15 6 -0.000000480 0.000000084 0.000000045 16 6 -0.000000451 0.000000004 0.000000098 17 6 -0.000000734 -0.000000075 0.000000239 18 6 -0.000001056 -0.000000104 0.000000310 19 6 -0.000001115 0.000000020 0.000000204 20 6 -0.000000834 0.000000136 0.000000086 21 6 -0.000000103 0.000000101 -0.000000050 22 6 0.000000198 -0.000000032 -0.000000002 23 6 0.000000804 -0.000000219 -0.000000055 24 6 0.000000558 -0.000000271 0.000000014 25 6 0.000000619 -0.000000427 0.000000109 26 6 0.000000967 -0.000000493 0.000000054 27 6 0.000001033 -0.000000670 0.000000126 28 6 0.000000742 -0.000000721 0.000000231 29 6 0.000000393 -0.000000619 0.000000259 30 6 0.000000339 -0.000000502 0.000000196 31 6 0.000000778 -0.000000834 0.000000388 32 1 -0.000000961 0.000000984 -0.000000354 33 1 0.000000096 0.000000729 -0.000000449 34 1 -0.000000207 -0.000000004 0.000000052 35 1 -0.000001265 -0.000000215 0.000000423 36 1 -0.000000335 0.000000114 0.000000019 37 1 0.000001088 -0.000000282 -0.000000087 38 1 0.000001187 -0.000000428 -0.000000017 39 1 0.000001288 -0.000000695 0.000000118 40 1 0.000000169 -0.000000688 0.000000372 41 1 0.000000070 -0.000000437 0.000000241 42 1 -0.000000455 0.000000680 -0.000000288 43 1 -0.000000008 0.000000712 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000008 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 38 DE= -3.18D-11 DEPred=-1.67D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00035 0.00238 0.00569 0.00618 0.01053 Eigenvalues --- 0.01323 0.01343 0.01509 0.01573 0.01793 Eigenvalues --- 0.01827 0.01840 0.01910 0.02018 0.02053 Eigenvalues --- 0.02062 0.02095 0.02123 0.02128 0.02163 Eigenvalues --- 0.02166 0.02168 0.02195 0.02200 0.02278 Eigenvalues --- 0.02297 0.02371 0.02433 0.02458 0.02473 Eigenvalues --- 0.02538 0.03795 0.04654 0.05357 0.05502 Eigenvalues --- 0.05743 0.06238 0.06529 0.07301 0.07341 Eigenvalues --- 0.08046 0.08335 0.09255 0.12656 0.13210 Eigenvalues --- 0.15069 0.15663 0.15836 0.15870 0.15967 Eigenvalues --- 0.15999 0.16003 0.16008 0.16020 0.16139 Eigenvalues --- 0.16235 0.16428 0.19354 0.21043 0.22045 Eigenvalues --- 0.22971 0.23158 0.23387 0.23562 0.23731 Eigenvalues --- 0.23954 0.24434 0.24659 0.24877 0.24966 Eigenvalues --- 0.25041 0.25214 0.25668 0.25879 0.26021 Eigenvalues --- 0.27062 0.29863 0.32465 0.33387 0.34337 Eigenvalues --- 0.34402 0.34908 0.35042 0.35265 0.35295 Eigenvalues --- 0.35314 0.35385 0.35457 0.35593 0.35755 Eigenvalues --- 0.35881 0.35995 0.36361 0.37387 0.39989 Eigenvalues --- 0.40637 0.41305 0.41585 0.42005 0.42358 Eigenvalues --- 0.43339 0.43843 0.44854 0.45187 0.45442 Eigenvalues --- 0.45840 0.46463 0.46637 0.46833 0.48392 Eigenvalues --- 0.49186 0.51383 0.51810 0.52251 0.53089 Eigenvalues --- 0.53698 0.54088 0.54774 0.56448 0.57915 Eigenvalues --- 0.60431 0.66264 1.26302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.57690635D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91523 0.08477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 -0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 -0.00000 0.00000 0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 -0.00000 -0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 -0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 -0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 0.00000 -0.00000 0.00000 2.53339 R14 2.53372 -0.00000 -0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 -0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 -0.00000 0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 -0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 -0.00000 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-0.00000 -0.01041 D95 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 -0.00000 0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 -0.00000 0.00000 0.00220 D100 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D102 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 -0.00000 0.00000 0.00132 D104 3.14093 0.00000 -0.00000 0.00000 -0.00000 3.14093 D105 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 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=-1.455319D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184293 5.327270 7.763833 2 9 0 -0.091047 7.405854 1.286569 3 9 0 2.995542 10.136960 4.854867 4 8 0 2.694550 5.903337 5.077580 5 1 0 1.744046 5.734025 5.026044 6 7 0 4.827403 6.201749 1.542021 7 7 0 4.811180 8.212067 2.581783 8 7 0 4.680979 7.209798 3.479011 9 7 0 1.876912 7.709043 8.781206 10 7 0 -0.081251 9.166748 15.977936 11 6 0 4.898789 7.555536 1.439857 12 6 0 4.681038 6.023327 2.841298 13 6 0 4.408458 7.491503 4.862920 14 6 0 2.904468 7.296050 5.174689 15 6 0 2.055714 8.087004 4.125159 16 6 0 1.302612 7.385018 3.180509 17 6 0 0.628569 8.093674 2.194387 18 6 0 0.631424 9.492795 2.165033 19 6 0 1.414033 10.162242 3.082686 20 6 0 2.129853 9.476743 4.024082 21 6 0 2.547317 7.824946 6.503932 22 6 0 2.193388 7.100949 7.629116 23 6 0 1.759424 5.486596 9.392353 24 6 0 1.643065 6.831174 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209692 6.440077 12.204940 27 6 0 0.859454 6.913503 13.460352 28 6 0 0.573987 8.275060 13.633225 29 6 0 0.643983 9.155319 12.543754 30 6 0 0.994644 8.671403 11.293315 31 6 0 0.212725 8.767196 14.926258 32 1 0 5.026489 8.072732 0.498833 33 1 0 4.572965 5.083877 3.362220 34 1 0 1.278172 6.302161 3.151691 35 1 0 -0.021725 10.001328 1.456123 36 1 0 2.557257 8.902120 6.630346 37 1 0 1.596420 4.609769 10.005158 38 1 0 1.441262 5.386074 12.090993 39 1 0 0.809338 6.238527 14.308294 40 1 0 0.422301 10.208172 12.684340 41 1 0 1.051727 9.341832 10.442559 42 1 0 4.706673 8.519527 5.056607 43 1 0 4.980616 6.812657 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173049 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802634 4.488458 4.580543 0.966840 0.000000 6 N 6.816281 5.070135 5.460453 4.139841 4.675924 7 N 6.486620 5.134139 3.488361 4.004917 4.639226 8 N 5.304437 5.255233 3.647184 2.864989 3.632739 9 N 2.608137 7.754636 4.749974 4.200709 4.244949 10 N 9.345897 14.796524 11.581479 11.712075 11.621500 11 C 7.233694 4.994433 4.684911 4.563053 5.111852 12 C 5.563234 5.205896 4.880300 2.993574 3.671883 13 C 4.248072 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860305 1.411788 1.951563 15 C 4.568655 3.623553 2.370247 2.466499 2.538747 16 C 5.100838 2.351538 3.639048 2.780602 2.515282 17 C 6.410304 1.347248 4.105573 4.168772 3.851041 18 C 7.149095 2.376759 3.638572 5.061979 4.853005 19 C 6.773728 3.617869 2.375381 4.874177 4.847129 20 C 5.586308 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397653 2.683533 22 C 1.778811 6.748297 4.190139 2.862826 2.974285 23 C 1.690555 8.532968 6.613823 4.434569 4.373342 24 C 2.562912 8.675260 6.073662 4.894889 4.867587 25 C 3.991945 9.916741 7.073834 6.352127 6.299990 26 C 4.680985 11.037911 8.419013 7.300148 7.233298 27 C 6.059840 12.220756 9.434401 8.640538 8.562198 28 C 6.762567 12.395068 9.294631 9.128030 9.050385 29 C 6.314599 11.416003 8.100151 8.397856 8.332548 30 C 5.005571 10.144719 6.899643 7.013362 6.961931 31 C 8.186605 13.710822 10.538180 10.552611 10.467058 32 H 8.270179 5.220577 5.230756 5.577556 6.061321 33 H 5.013900 5.608290 5.499991 2.672530 3.345711 34 H 4.800346 2.563509 4.533856 2.423682 2.013211 35 H 8.154786 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148843 2.206637 3.379738 3.643065 37 H 2.425683 9.310179 7.683286 5.211548 5.106596 38 H 4.390885 11.097886 8.794784 7.143267 7.079990 39 H 6.749138 13.104910 10.456795 9.427219 9.342825 40 H 7.151169 11.748434 8.241801 9.030921 8.967413 41 H 4.957317 9.427943 5.969334 6.580663 6.544786 42 H 4.886919 6.202545 2.363209 3.300534 4.066585 43 H 3.892411 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293503 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451620 12 C 1.319613 2.207911 1.346993 6.781391 14.322421 13 C 3.587108 2.425899 1.438342 4.670013 12.104030 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674783 12.092179 16 C 4.063117 3.654112 3.396053 5.639381 12.994760 17 C 4.651362 4.202181 4.342065 6.715094 13.843467 18 C 5.368926 4.391389 4.830892 6.964679 13.835119 19 C 5.450711 3.949011 4.421192 6.221380 13.019769 20 C 4.915586 3.296839 3.456065 5.081238 12.160581 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458821 7.945142 6.817076 2.307938 7.765405 24 C 8.842586 7.973419 6.993912 1.340788 6.855671 25 C 10.263058 9.273007 8.353911 2.435302 5.386328 26 C 11.262437 10.426688 9.422534 3.711794 4.830815 27 C 12.581647 11.646703 10.692007 4.854123 3.507174 28 C 12.984120 11.836053 11.005009 5.055697 2.592704 29 C 12.135185 10.839563 10.111971 4.215281 3.509943 30 C 10.764617 9.521961 8.762917 2.831117 4.832038 31 C 14.388000 13.184840 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336723 33 H 2.151163 3.232863 2.131864 6.597394 14.053038 34 H 3.898482 4.056437 3.536954 5.833459 13.212360 35 H 6.161024 5.274991 5.830964 7.906720 14.545897 36 H 6.191657 4.684784 4.159935 2.551960 9.716440 37 H 9.197736 8.855379 7.672369 3.343985 7.697709 38 H 11.109100 10.477007 9.380190 4.067022 5.632039 39 H 13.383719 12.546739 11.541505 5.818147 3.486450 40 H 12.633591 11.194121 10.576609 4.857571 3.490832 41 H 10.165404 8.786448 8.136833 2.471240 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942301 43 H 4.007749 3.240816 2.081294 4.604670 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658282 3.533854 2.559416 1.397250 17 C 4.369632 4.596448 4.665966 3.833813 2.400972 18 C 4.742284 5.375306 5.054676 4.364681 2.801240 19 C 4.651594 5.278466 4.389609 3.848757 2.409381 20 C 4.246912 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502078 3.565236 2.562794 3.642660 23 C 8.796495 7.193068 5.617188 4.730111 5.881602 24 C 8.970545 7.606006 5.668892 4.785320 5.794920 25 C 10.326594 9.031668 6.987860 6.152008 7.068648 26 C 11.434190 9.995084 8.077306 7.282129 8.289209 27 C 12.697272 11.320831 9.319086 8.542871 9.484407 28 C 12.957617 11.764516 9.603926 8.828162 9.624666 29 C 11.998300 10.965621 8.714056 7.929048 8.602734 30 C 10.657305 9.593664 7.375384 6.555656 7.269791 31 C 14.328653 13.173491 10.977356 10.222664 10.978297 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992167 34 H 4.196450 3.428351 3.760523 2.779420 2.176666 35 H 5.494872 6.313412 6.126337 5.450583 3.886404 36 H 5.851259 5.211024 2.922428 2.195211 2.681776 37 H 9.640931 7.926783 6.531046 5.679836 6.846641 38 H 11.406479 9.821359 8.092103 7.322858 8.433688 39 H 13.566679 12.104890 10.185220 9.430306 10.424325 40 H 12.390069 11.512395 9.189361 8.428314 8.968109 41 H 9.951853 9.053372 6.769324 5.947129 6.518599 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027764 4.295604 3.008715 22 C 4.545798 5.741989 6.165781 5.536148 4.317951 23 C 6.511505 7.738631 8.340034 7.860844 6.699017 24 C 6.618792 7.744163 8.118007 7.472114 6.341964 25 C 7.927734 8.971383 9.227994 8.517954 7.456452 26 C 9.074244 10.162837 10.509672 9.854532 8.774650 27 C 10.300189 11.329964 11.588312 10.888426 9.860391 28 C 10.515814 11.440406 11.532805 10.750861 9.808180 29 C 9.551864 10.403688 10.384214 9.545611 8.654244 30 C 8.219930 9.124598 9.172358 8.355413 7.401286 31 C 11.876905 12.756453 12.788692 11.985804 11.092172 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002934 5.097154 6.033868 5.987218 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972040 4.904197 4.898647 3.934560 2.702865 37 H 7.373206 8.607118 9.286696 8.876026 7.729506 38 H 9.133002 10.292443 10.772450 10.196182 9.070986 39 H 11.197560 12.256467 12.573015 11.906951 10.862543 40 H 9.953288 10.702932 10.545677 9.652845 8.857246 41 H 7.525253 8.352803 8.289565 7.414316 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017358 4.726794 3.020261 2.506567 1.401971 27 C 7.216051 5.984800 4.403933 3.776174 2.422203 28 C 7.411036 6.328533 5.212081 4.262997 2.793625 29 C 6.470860 5.547501 4.963372 3.756133 2.422469 30 C 5.105436 4.162892 3.787023 2.477020 1.402691 31 C 8.790547 7.742589 6.616548 5.692885 4.223534 32 H 6.501454 7.733805 9.821227 9.944517 11.277495 33 H 4.635414 5.285581 6.666386 7.256883 8.706704 34 H 3.894499 4.639290 6.312101 6.646746 8.019774 35 H 6.067700 7.171105 9.302636 9.049695 10.103845 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234591 2.934249 38 H 6.195701 4.838889 2.719189 2.743831 2.166940 39 H 8.151402 6.875376 5.063056 4.654782 3.407539 40 H 6.956500 6.192486 5.909176 4.626395 3.408206 41 H 4.477780 3.773647 4.057908 2.666283 2.149701 42 H 2.690727 3.866105 6.056702 5.867437 7.059315 43 H 2.820215 3.519234 5.223519 5.417531 6.738204 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420404 13.664149 13.870038 12.863066 11.538415 33 H 9.557436 10.913751 11.474712 10.784902 9.411535 34 H 9.054559 10.335258 10.688815 9.836339 8.484088 35 H 11.390169 12.426288 12.313272 11.139769 9.978580 36 H 6.241289 7.313421 7.305264 6.220380 4.923238 37 H 2.887668 4.217662 5.257623 5.292791 4.303296 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878250 3.398027 2.148502 1.084675 42 H 8.225063 9.381010 9.523510 8.542076 7.259391 43 H 7.701642 8.964474 9.365191 8.597053 7.273633 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076920 4.921631 3.519120 0.000000 35 H 13.528583 5.488201 6.994691 4.271828 0.000000 36 H 8.621902 6.661864 5.415044 4.527348 5.884894 37 H 6.589084 10.683056 7.294740 7.066504 10.235882 38 H 4.580394 12.427798 9.278490 8.987599 11.685091 39 H 2.670579 14.555064 11.632482 11.166631 13.417437 40 H 2.673299 13.200198 11.418771 10.337351 11.238896 41 H 4.597573 10.783647 8.981120 7.902382 9.074319 42 H 10.847438 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779360 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589893 2.231016 0.000000 39 H 8.312691 4.667904 2.458135 0.000000 40 H 6.550928 6.316541 4.964169 4.306403 0.000000 41 H 4.122250 4.783350 4.303149 4.963181 2.484412 42 H 2.691286 7.031930 8.364450 10.294945 8.910089 43 H 3.393563 6.049975 7.616018 9.762977 9.160945 41 42 43 41 H 0.000000 42 H 6.560740 0.000000 43 H 6.801623 1.784663 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): 0.3397144 0.0578700 0.0550342 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 2815.7465053422 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016734053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1955 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2327 1450. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000042 -0.000000139 2 9 -0.000000705 -0.000000219 0.000000289 3 9 -0.000000869 0.000000279 0.000000005 4 8 0.000000139 0.000000211 -0.000000161 5 1 0.000000174 0.000000009 -0.000000040 6 7 -0.000000397 0.000000889 -0.000000421 7 7 -0.000000716 0.000000836 -0.000000322 8 7 -0.000000367 0.000000744 -0.000000348 9 7 0.000000223 -0.000000182 0.000000043 10 7 0.000000843 -0.000000979 0.000000389 11 6 -0.000000719 0.000000899 -0.000000368 12 6 -0.000000186 0.000000780 -0.000000424 13 6 -0.000000247 0.000000619 -0.000000303 14 6 -0.000000166 0.000000236 -0.000000101 15 6 -0.000000474 0.000000156 0.000000048 16 6 -0.000000459 -0.000000016 0.000000093 17 6 -0.000000749 -0.000000116 0.000000219 18 6 -0.000001058 -0.000000085 0.000000302 19 6 -0.000001071 0.000000009 0.000000264 20 6 -0.000000800 0.000000177 0.000000103 21 6 -0.000000111 0.000000110 -0.000000029 22 6 0.000000206 -0.000000017 -0.000000028 23 6 0.000000805 -0.000000210 -0.000000045 24 6 0.000000548 -0.000000249 0.000000029 25 6 0.000000621 -0.000000415 0.000000096 26 6 0.000000961 -0.000000487 0.000000065 27 6 0.000001017 -0.000000626 0.000000144 28 6 0.000000736 -0.000000706 0.000000246 29 6 0.000000396 -0.000000649 0.000000288 30 6 0.000000336 -0.000000498 0.000000222 31 6 0.000000805 -0.000000873 0.000000292 32 1 -0.000000961 0.000000984 -0.000000353 33 1 0.000000098 0.000000733 -0.000000450 34 1 -0.000000206 -0.000000009 0.000000050 35 1 -0.000001277 -0.000000208 0.000000410 36 1 -0.000000334 0.000000101 0.000000014 37 1 0.000001085 -0.000000299 -0.000000076 38 1 0.000001185 -0.000000441 -0.000000020 39 1 0.000001285 -0.000000694 0.000000107 40 1 0.000000176 -0.000000701 0.000000368 41 1 0.000000074 -0.000000438 0.000000243 42 1 -0.000000459 0.000000676 -0.000000289 43 1 -0.000000011 0.000000713 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000007 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 Trust test= 0.00D+00 RLast= 9.89D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00033 0.00255 0.00566 0.00615 0.01056 Eigenvalues --- 0.01338 0.01346 0.01516 0.01573 0.01793 Eigenvalues --- 0.01827 0.01839 0.01930 0.02018 0.02055 Eigenvalues --- 0.02062 0.02099 0.02123 0.02128 0.02164 Eigenvalues --- 0.02167 0.02169 0.02195 0.02200 0.02278 Eigenvalues --- 0.02300 0.02369 0.02439 0.02457 0.02480 Eigenvalues --- 0.02538 0.03811 0.04656 0.05371 0.05505 Eigenvalues --- 0.05743 0.06269 0.06543 0.07304 0.07341 Eigenvalues --- 0.08055 0.08335 0.09275 0.12654 0.13195 Eigenvalues --- 0.15068 0.15690 0.15862 0.15863 0.15967 Eigenvalues --- 0.15998 0.16003 0.16008 0.16019 0.16141 Eigenvalues --- 0.16238 0.16443 0.19301 0.21160 0.22044 Eigenvalues --- 0.22975 0.23137 0.23397 0.23574 0.23732 Eigenvalues --- 0.23952 0.24426 0.24684 0.24872 0.24953 Eigenvalues --- 0.25039 0.25214 0.25682 0.25882 0.26014 Eigenvalues --- 0.27075 0.29895 0.32477 0.33387 0.34343 Eigenvalues --- 0.34424 0.34906 0.35048 0.35263 0.35295 Eigenvalues --- 0.35313 0.35385 0.35455 0.35596 0.35756 Eigenvalues --- 0.35893 0.35995 0.36384 0.37470 0.39942 Eigenvalues --- 0.40649 0.41336 0.41556 0.41997 0.42359 Eigenvalues --- 0.43245 0.43803 0.44870 0.45209 0.45437 Eigenvalues --- 0.45831 0.46464 0.46653 0.46841 0.48429 Eigenvalues --- 0.49166 0.51386 0.51794 0.52247 0.53107 Eigenvalues --- 0.53681 0.54081 0.54574 0.56433 0.57800 Eigenvalues --- 0.60441 0.66356 1.26263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.84801453D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.27691556D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 -0.00000 0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 -0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 0.00000 0.00000 0.00000 2.61539 R32 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 0.00000 0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 -0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 -0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 -0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R39 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R42 2.65013 -0.00000 0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 -0.00000 0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 -0.00000 0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 -0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.89927 -0.00000 0.00000 0.00000 0.00000 1.89927 A3 1.78693 0.00000 0.00000 0.00000 0.00000 1.78693 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 -0.00000 0.00000 0.00000 0.00000 1.91656 A6 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A7 2.24983 0.00000 0.00000 -0.00000 -0.00000 2.24983 A8 1.95651 0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 -0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 0.00000 0.00000 -0.00000 -0.00000 1.93163 A16 1.88018 -0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 0.00000 0.00000 -0.00000 -0.00000 1.91777 A18 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 0.00000 0.00000 0.00000 0.00000 1.82875 A22 1.95189 -0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A24 1.90507 -0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 -0.00000 0.00000 -0.00000 -0.00000 1.95144 A26 1.86713 0.00000 0.00000 0.00000 0.00000 1.86713 A27 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A28 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A29 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A30 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A31 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A32 2.07156 0.00000 0.00000 -0.00000 -0.00000 2.07156 A33 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A34 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A35 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A36 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A37 2.07023 -0.00000 0.00000 0.00000 0.00000 2.07023 A38 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A39 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A40 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A43 2.22333 -0.00000 0.00000 0.00000 0.00000 2.22333 A44 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 A45 2.01210 0.00000 0.00000 0.00000 0.00000 2.01210 A46 1.96708 0.00000 0.00000 -0.00000 -0.00000 1.96708 A47 2.19504 -0.00000 0.00000 0.00000 0.00000 2.19504 A48 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A49 1.94895 -0.00000 0.00000 0.00000 0.00000 1.94895 A50 2.10252 -0.00000 0.00000 -0.00000 -0.00000 2.10252 A51 2.23157 0.00000 0.00000 0.00000 0.00000 2.23157 A52 2.00110 -0.00000 0.00000 -0.00000 -0.00000 2.00110 A53 2.09524 0.00000 0.00000 -0.00000 -0.00000 2.09524 A54 2.18674 -0.00000 0.00000 0.00000 0.00000 2.18674 A55 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A56 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08168 -0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10471 -0.00000 0.00000 0.00000 0.00000 2.10471 A59 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A60 2.07211 0.00000 0.00000 -0.00000 -0.00000 2.07211 A61 2.08825 -0.00000 0.00000 0.00000 0.00000 2.08825 A62 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A63 2.09261 0.00000 0.00000 -0.00000 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D81 0.17479 -0.00000 0.00000 -0.00005 -0.00005 0.17474 D82 -2.96899 -0.00000 0.00000 -0.00005 -0.00005 -2.96904 D83 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D84 0.01647 -0.00000 0.00000 -0.00000 -0.00000 0.01646 D85 0.00549 0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12293 -0.00000 0.00000 -0.00001 -0.00001 -3.12294 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D89 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00513 D90 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D91 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D92 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 D93 3.12665 0.00000 0.00000 0.00000 0.00000 3.12665 D94 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01040 D95 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D99 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D106 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.726860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184304 5.327270 7.763834 2 9 0 -0.091046 7.405828 1.286569 3 9 0 2.995521 10.136963 4.854864 4 8 0 2.694563 5.903337 5.077582 5 1 0 1.744061 5.734018 5.026045 6 7 0 4.827413 6.201761 1.542023 7 7 0 4.811173 8.212081 2.581781 8 7 0 4.680982 7.209812 3.479011 9 7 0 1.876910 7.709042 8.781206 10 7 0 -0.081244 9.166753 15.977937 11 6 0 4.898787 7.555548 1.439857 12 6 0 4.681050 6.023340 2.841301 13 6 0 4.408459 7.491517 4.862919 14 6 0 2.904470 7.296053 5.174689 15 6 0 2.055709 8.086998 4.125159 16 6 0 1.302613 7.385005 3.180510 17 6 0 0.628564 8.093654 2.194387 18 6 0 0.631408 9.492775 2.165031 19 6 0 1.414012 10.162230 3.082683 20 6 0 2.129837 9.476738 4.024080 21 6 0 2.547315 7.824948 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759432 5.486595 9.392354 24 6 0 1.643066 6.831172 9.767296 25 6 0 1.278258 7.310259 11.107853 26 6 0 1.209637 6.440067 12.204930 27 6 0 0.859401 6.913494 13.460342 28 6 0 0.573990 8.275062 13.633225 29 6 0 0.644038 9.155329 12.543765 30 6 0 0.994697 8.671411 11.293326 31 6 0 0.212730 8.767199 14.926258 32 1 0 5.026482 8.072743 0.498832 33 1 0 4.572986 5.083890 3.362224 34 1 0 1.278182 6.302148 3.151693 35 1 0 -0.021745 10.001302 1.456121 36 1 0 2.557249 8.902121 6.630345 37 1 0 1.596435 4.609767 10.005159 38 1 0 1.441161 5.386055 12.090976 39 1 0 0.809242 6.238511 14.308275 40 1 0 0.422399 10.208190 12.684358 41 1 0 1.051820 9.341847 10.442578 42 1 0 4.706665 8.519543 5.056605 43 1 0 4.980622 6.812676 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173045 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802633 4.488456 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460454 4.139841 4.675923 7 N 6.486621 5.134138 3.488361 4.004916 4.639224 8 N 5.304439 5.255233 3.647185 2.864989 3.632738 9 N 2.608136 7.754635 4.749974 4.200709 4.244950 10 N 9.345898 14.796528 11.581474 11.712076 11.621504 11 C 7.233694 4.994432 4.684911 4.563052 5.111850 12 C 5.563236 5.205897 4.880301 2.993574 3.671882 13 C 4.248074 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100835 2.351538 3.639048 2.780602 2.515280 17 C 6.410300 1.347248 4.105573 4.168771 3.851039 18 C 7.149092 2.376759 3.638572 5.061978 4.853004 19 C 6.773726 3.617869 2.375381 4.874177 4.847128 20 C 5.586306 4.088393 1.369492 3.768020 3.893675 21 C 2.820908 5.861526 2.875018 2.397654 2.683534 22 C 1.778811 6.748296 4.190139 2.862826 2.974286 23 C 1.690555 8.532963 6.613823 4.434569 4.373341 24 C 2.562913 8.675258 6.073662 4.894890 4.867588 25 C 3.991945 9.916740 7.073833 6.352127 6.299992 26 C 4.680985 11.037892 8.419020 7.300149 7.233292 27 C 6.059841 12.220740 9.434406 8.640538 8.562193 28 C 6.762569 12.395070 9.294628 9.128031 9.050388 29 C 6.314601 11.416021 8.100140 8.397856 8.332558 30 C 5.005573 10.144738 6.899633 7.013362 6.961942 31 C 8.186607 13.710825 10.538176 10.552612 10.467062 32 H 8.270179 5.220575 5.230757 5.577555 6.061318 33 H 5.013902 5.608292 5.499992 2.672531 3.345712 34 H 4.800343 2.563509 4.533856 2.423682 2.013209 35 H 8.154782 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148845 2.206637 3.379739 3.643066 37 H 2.425683 9.310174 7.683285 5.211547 5.106595 38 H 4.390885 11.097853 8.794798 7.143269 7.079977 39 H 6.749138 13.104883 10.456803 9.427220 9.342816 40 H 7.151171 11.748466 8.241785 9.030921 8.967428 41 H 4.957320 9.427980 5.969316 6.580664 6.544804 42 H 4.886922 6.202545 2.363210 3.300534 4.066585 43 H 3.892415 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533245 14.293500 13.517823 7.599488 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451617 12 C 1.319613 2.207911 1.346993 6.781391 14.322420 13 C 3.587108 2.425899 1.438342 4.670013 12.104027 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231909 3.160734 2.842361 4.674783 12.092179 16 C 4.063117 3.654110 3.396052 5.639381 12.994761 17 C 4.651363 4.202180 4.342065 6.715093 13.843468 18 C 5.368927 4.391389 4.830892 6.964678 13.835119 19 C 5.450712 3.949011 4.421193 6.221380 13.019767 20 C 4.915587 3.296838 3.456066 5.081237 12.160579 21 C 5.696852 4.545128 3.752475 2.376732 9.923030 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817078 2.307937 7.765407 24 C 8.842587 7.973421 6.993913 1.340788 6.855672 25 C 10.263059 9.273008 8.353911 2.435302 5.386328 26 C 11.262446 10.426701 9.422547 3.711797 4.830815 27 C 12.581654 11.646712 10.692017 4.854125 3.507174 28 C 12.984120 11.836051 11.005008 5.055697 2.592704 29 C 12.135177 10.839550 10.111958 4.215278 3.509944 30 C 10.764608 9.521948 8.762903 2.831113 4.832038 31 C 14.387999 13.184837 12.386693 6.453747 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336720 33 H 2.151163 3.232863 2.131864 6.597395 14.053037 34 H 3.898482 4.056436 3.536953 5.833459 13.212363 35 H 6.161025 5.274990 5.830964 7.906719 14.545898 36 H 6.191657 4.684784 4.159934 2.551961 9.716437 37 H 9.197735 8.855379 7.672370 3.343985 7.697715 38 H 11.109118 10.477032 9.380216 4.067029 5.632039 39 H 13.383731 12.546756 11.541523 5.818150 3.486450 40 H 12.633577 11.194099 10.576588 4.857565 3.490832 41 H 10.165388 8.786423 8.136808 2.471231 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942297 43 H 4.007749 3.240816 2.081294 4.604671 11.872317 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998928 3.658283 3.533854 2.559416 1.397250 17 C 4.369632 4.596449 4.665966 3.833813 2.400972 18 C 4.742284 5.375307 5.054676 4.364681 2.801239 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617191 4.730111 5.881600 24 C 8.970545 7.606008 5.668894 4.785321 5.794919 25 C 10.326594 9.031669 6.987861 6.152008 7.068647 26 C 11.434200 9.995095 8.077322 7.282133 8.289205 27 C 12.697281 11.320840 9.319098 8.542874 9.484403 28 C 12.957616 11.764516 9.603924 8.828161 9.624666 29 C 11.998290 10.965611 8.714041 7.929044 8.602736 30 C 10.657294 9.593655 7.375368 6.555651 7.269794 31 C 14.328651 13.173490 10.977353 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687850 33 H 3.148132 1.079632 2.841799 3.310987 3.992169 34 H 4.196448 3.428351 3.760522 2.779420 2.176666 35 H 5.494872 6.313413 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922426 2.195211 2.681777 37 H 9.640931 7.926784 6.531048 5.679835 6.846639 38 H 11.406499 9.821380 8.092134 7.322868 8.433683 39 H 13.566693 12.104904 10.185241 9.430311 10.424320 40 H 12.390051 11.512379 9.189336 8.428307 8.968113 41 H 9.951834 9.053354 6.769293 5.947120 6.518606 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511502 7.738627 8.340031 7.860841 6.699016 24 C 6.618791 7.744161 8.118005 7.472112 6.341963 25 C 7.927733 8.971381 9.227993 8.517953 7.456451 26 C 9.074233 10.162823 10.509659 9.854525 8.774648 27 C 10.300180 11.329952 11.588301 10.888419 9.860389 28 C 10.515814 11.440407 11.532805 10.750859 9.808179 29 C 9.551875 10.403702 10.384225 9.545615 8.654244 30 C 8.219941 9.124612 9.172370 8.355419 7.401286 31 C 11.876906 12.756454 12.788692 11.985802 11.092170 32 H 4.640213 4.713494 4.910131 4.908379 4.773795 33 H 4.002936 5.097155 6.033870 5.987220 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904199 4.898649 3.934561 2.702866 37 H 7.373202 8.607113 9.286692 8.876024 7.729504 38 H 9.132984 10.292419 10.772429 10.196172 9.070986 39 H 11.197546 12.256447 12.572996 11.906941 10.862540 40 H 9.953305 10.702956 10.545698 9.652853 8.857245 41 H 7.525275 8.352831 8.289590 7.414328 6.509795 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224287 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017363 4.726797 3.020259 2.506568 1.401971 27 C 7.216054 5.984803 4.403933 3.776175 2.422203 28 C 7.411035 6.328533 5.212083 4.262998 2.793626 29 C 6.470854 5.547499 4.963376 3.756133 2.422470 30 C 5.105430 4.162890 3.787026 2.477020 1.402691 31 C 8.790546 7.742589 6.616551 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285581 6.666388 7.256885 8.706705 34 H 3.894500 4.639290 6.312098 6.646745 8.019774 35 H 6.067700 7.171104 9.302632 9.049693 10.103843 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934252 38 H 6.195711 4.838895 2.719185 2.743833 2.166941 39 H 8.151408 6.875379 5.063055 4.654783 3.407539 40 H 6.956492 6.192482 5.909180 4.626395 3.408206 41 H 4.477770 3.773642 4.057913 2.666283 2.149701 42 H 2.690727 3.866106 6.056705 5.867440 7.059316 43 H 2.820215 3.519235 5.223523 5.417534 6.738205 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794165 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420414 13.664156 13.870036 12.863056 11.538405 33 H 9.557446 10.913760 11.474712 10.784894 9.411527 34 H 9.054547 10.335249 10.688817 9.836351 8.484101 35 H 11.390153 12.426274 12.313272 11.139783 9.978595 36 H 6.241296 7.313425 7.305262 6.220372 4.923229 37 H 2.887664 4.217662 5.257628 5.292799 4.303303 38 H 1.085140 2.132294 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225082 9.381025 9.523507 8.542056 7.259371 43 H 7.701664 8.964491 9.365190 8.597034 7.273613 31 32 33 34 35 31 C 0.000000 32 H 15.225147 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076922 4.921629 3.519121 0.000000 35 H 13.528583 5.488200 6.994693 4.271828 0.000000 36 H 8.621899 6.661864 5.415044 4.527349 5.884896 37 H 6.589090 10.683056 7.294740 7.066501 10.235878 38 H 4.580393 12.427817 9.278510 8.987579 11.685064 39 H 2.670579 14.555076 11.632496 11.166615 13.417414 40 H 2.673300 13.200180 11.418757 10.337371 11.238922 41 H 4.597573 10.783629 8.981104 7.902406 9.074350 42 H 10.847435 4.590774 3.833081 4.505556 6.125109 43 H 10.742803 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589907 2.231001 0.000000 39 H 8.312699 4.667900 2.458133 0.000000 40 H 6.550914 6.316551 4.964168 4.306403 0.000000 41 H 4.122232 4.783360 4.303150 4.963180 2.484411 42 H 2.691285 7.031932 8.364487 10.294971 8.910055 43 H 3.393561 6.049978 7.616060 9.763005 9.160912 41 42 43 41 H 0.000000 42 H 6.560700 0.000000 43 H 6.801584 1.784663 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): 0.3397143 0.0578700 0.0550343 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 2815.7465331880 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017012698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000043 -0.000025 0.000013 Rot= 1.000000 0.000000 -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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3332 2720. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3186 1141. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000627 -0.000000042 -0.000000143 2 9 -0.000000700 -0.000000210 0.000000295 3 9 -0.000000848 0.000000296 0.000000021 4 8 0.000000134 0.000000213 -0.000000150 5 1 0.000000180 0.000000005 -0.000000043 6 7 -0.000000384 0.000000881 -0.000000428 7 7 -0.000000716 0.000000823 -0.000000320 8 7 -0.000000359 0.000000744 -0.000000351 9 7 0.000000224 -0.000000168 0.000000037 10 7 0.000000844 -0.000000982 0.000000385 11 6 -0.000000726 0.000000910 -0.000000365 12 6 -0.000000204 0.000000789 -0.000000417 13 6 -0.000000247 0.000000613 -0.000000302 14 6 -0.000000154 0.000000244 -0.000000092 15 6 -0.000000493 0.000000147 0.000000034 16 6 -0.000000455 0.000000010 0.000000100 17 6 -0.000000742 -0.000000116 0.000000228 18 6 -0.000001053 -0.000000095 0.000000306 19 6 -0.000001083 0.000000015 0.000000242 20 6 -0.000000826 0.000000144 0.000000093 21 6 -0.000000109 0.000000101 -0.000000040 22 6 0.000000207 -0.000000011 -0.000000037 23 6 0.000000801 -0.000000233 -0.000000046 24 6 0.000000549 -0.000000244 0.000000021 25 6 0.000000621 -0.000000416 0.000000108 26 6 0.000000964 -0.000000501 0.000000081 27 6 0.000001027 -0.000000617 0.000000151 28 6 0.000000737 -0.000000714 0.000000249 29 6 0.000000380 -0.000000648 0.000000293 30 6 0.000000331 -0.000000489 0.000000213 31 6 0.000000803 -0.000000871 0.000000296 32 1 -0.000000959 0.000000984 -0.000000355 33 1 0.000000095 0.000000733 -0.000000450 34 1 -0.000000208 -0.000000000 0.000000050 35 1 -0.000001273 -0.000000211 0.000000415 36 1 -0.000000329 0.000000099 0.000000014 37 1 0.000001085 -0.000000300 -0.000000068 38 1 0.000001199 -0.000000437 -0.000000026 39 1 0.000001296 -0.000000690 0.000000105 40 1 0.000000169 -0.000000702 0.000000365 41 1 0.000000065 -0.000000439 0.000000235 42 1 -0.000000456 0.000000672 -0.000000290 43 1 -0.000000013 0.000000715 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001296 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000011 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 40 DE= -1.41D-11 DEPred=-1.73D-12 R= 8.16D+00 Trust test= 8.16D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00041 0.00223 0.00568 0.00613 0.01055 Eigenvalues --- 0.01333 0.01338 0.01515 0.01573 0.01793 Eigenvalues --- 0.01827 0.01837 0.01924 0.02018 0.02054 Eigenvalues --- 0.02062 0.02093 0.02123 0.02128 0.02164 Eigenvalues --- 0.02167 0.02169 0.02195 0.02200 0.02280 Eigenvalues --- 0.02302 0.02369 0.02441 0.02457 0.02480 Eigenvalues --- 0.02538 0.03823 0.04654 0.05366 0.05501 Eigenvalues --- 0.05741 0.06255 0.06534 0.07298 0.07335 Eigenvalues --- 0.08054 0.08335 0.09268 0.12649 0.13208 Eigenvalues --- 0.15045 0.15685 0.15851 0.15864 0.15967 Eigenvalues --- 0.15998 0.16003 0.16008 0.16019 0.16141 Eigenvalues --- 0.16241 0.16436 0.19279 0.21104 0.22043 Eigenvalues --- 0.22974 0.23124 0.23393 0.23568 0.23734 Eigenvalues --- 0.23954 0.24433 0.24669 0.24875 0.24956 Eigenvalues --- 0.25038 0.25215 0.25682 0.25885 0.26010 Eigenvalues --- 0.27057 0.29910 0.32444 0.33391 0.34345 Eigenvalues --- 0.34413 0.34906 0.35044 0.35264 0.35296 Eigenvalues --- 0.35314 0.35385 0.35453 0.35596 0.35758 Eigenvalues --- 0.35896 0.35995 0.36378 0.37444 0.39951 Eigenvalues --- 0.40661 0.41328 0.41556 0.42001 0.42358 Eigenvalues --- 0.43278 0.43801 0.44877 0.45190 0.45438 Eigenvalues --- 0.45827 0.46469 0.46653 0.46838 0.48425 Eigenvalues --- 0.49171 0.51388 0.51789 0.52247 0.53124 Eigenvalues --- 0.53681 0.54076 0.54581 0.56440 0.57799 Eigenvalues --- 0.60414 0.66314 1.26271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.33560991D-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: 0.26600 0.73400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 -0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 -0.00000 0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R8 2.49371 0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 -0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 -0.00000 0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 0.00000 -0.00000 0.00000 2.53339 R14 2.53372 0.00000 -0.00000 0.00000 -0.00000 2.53372 R15 2.19736 0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 0.00000 2.04346 R17 2.04021 0.00000 -0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 -0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 0.00000 2.06494 R21 2.95638 0.00000 -0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 0.00000 0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 0.00000 2.63689 R25 2.62459 -0.00000 -0.00000 0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 -0.00000 0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 0.00000 0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 0.00000 -0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.778078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184296 5.327270 7.763833 2 9 0 -0.091047 7.405847 1.286570 3 9 0 2.995538 10.136960 4.854866 4 8 0 2.694555 5.903337 5.077580 5 1 0 1.744051 5.734023 5.026044 6 7 0 4.827405 6.201753 1.542021 7 7 0 4.811178 8.212071 2.581782 8 7 0 4.680980 7.209802 3.479011 9 7 0 1.876912 7.709043 8.781206 10 7 0 -0.081251 9.166749 15.977936 11 6 0 4.898788 7.555539 1.439857 12 6 0 4.681041 6.023330 2.841298 13 6 0 4.408459 7.491506 4.862919 14 6 0 2.904470 7.296051 5.174689 15 6 0 2.055713 8.087002 4.125159 16 6 0 1.302612 7.385015 3.180510 17 6 0 0.628567 8.093669 2.194388 18 6 0 0.631419 9.492790 2.165034 19 6 0 1.414028 10.162239 3.082686 20 6 0 2.129849 9.476742 4.024081 21 6 0 2.547317 7.824946 6.503932 22 6 0 2.193389 7.100949 7.629116 23 6 0 1.759427 5.486596 9.392354 24 6 0 1.643066 6.831174 9.767296 25 6 0 1.278259 7.310260 11.107853 26 6 0 1.209677 6.440074 12.204937 27 6 0 0.859439 6.913500 13.460349 28 6 0 0.573987 8.275061 13.633225 29 6 0 0.643997 9.155322 12.543757 30 6 0 0.994658 8.671405 11.293318 31 6 0 0.212726 8.767197 14.926257 32 1 0 5.026486 8.072735 0.498832 33 1 0 4.572971 5.083881 3.362220 34 1 0 1.278174 6.302158 3.151692 35 1 0 -0.021731 10.001321 1.456124 36 1 0 2.557256 8.902120 6.630345 37 1 0 1.596424 4.609768 10.005158 38 1 0 1.441234 5.386069 12.090988 39 1 0 0.809311 6.238523 14.308289 40 1 0 0.422327 10.208177 12.684345 41 1 0 1.051752 9.341836 10.442564 42 1 0 4.706672 8.519531 5.056606 43 1 0 4.980618 6.812662 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173047 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460452 4.139841 4.675924 7 N 6.486620 5.134139 3.488360 4.004917 4.639225 8 N 5.304438 5.255233 3.647184 2.864989 3.632738 9 N 2.608136 7.754635 4.749974 4.200709 4.244949 10 N 9.345897 14.796523 11.581478 11.712076 11.621500 11 C 7.233694 4.994433 4.684910 4.563053 5.111852 12 C 5.563235 5.205897 4.880300 2.993574 3.671883 13 C 4.248073 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568655 3.623553 2.370247 2.466499 2.538747 16 C 5.100836 2.351538 3.639048 2.780602 2.515281 17 C 6.410302 1.347248 4.105573 4.168772 3.851040 18 C 7.149094 2.376759 3.638572 5.061979 4.853005 19 C 6.773727 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683533 22 C 1.778811 6.748296 4.190139 2.862826 2.974285 23 C 1.690555 8.532966 6.613823 4.434569 4.373341 24 C 2.562912 8.675258 6.073662 4.894889 4.867587 25 C 3.991945 9.916740 7.073834 6.352127 6.299991 26 C 4.680985 11.037905 8.419015 7.300148 7.233296 27 C 6.059840 12.220750 9.434403 8.640538 8.562196 28 C 6.762568 12.395067 9.294631 9.128030 9.050386 29 C 6.314600 11.416006 8.100148 8.397856 8.332551 30 C 5.005571 10.144723 6.899640 7.013362 6.961934 31 C 8.186605 13.710821 10.538179 10.552611 10.467059 32 H 8.270179 5.220577 5.230756 5.577556 6.061320 33 H 5.013901 5.608291 5.499991 2.672530 3.345711 34 H 4.800345 2.563509 4.533856 2.423682 2.013210 35 H 8.154784 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148844 2.206638 3.379738 3.643065 37 H 2.425683 9.310177 7.683286 5.211548 5.106596 38 H 4.390885 11.097876 8.794788 7.143268 7.079986 39 H 6.749138 13.104902 10.456797 9.427220 9.342822 40 H 7.151169 11.748441 8.241797 9.030921 8.967417 41 H 4.957318 9.427952 5.969330 6.580664 6.544791 42 H 4.886920 6.202546 2.363209 3.300534 4.066585 43 H 3.892413 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293503 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451619 12 C 1.319613 2.207911 1.346993 6.781391 14.322421 13 C 3.587108 2.425899 1.438342 4.670013 12.104030 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674783 12.092179 16 C 4.063118 3.654112 3.396053 5.639380 12.994759 17 C 4.651363 4.202181 4.342065 6.715093 13.843466 18 C 5.368926 4.391389 4.830892 6.964678 13.835117 19 C 5.450711 3.949011 4.421192 6.221380 13.019767 20 C 4.915586 3.296838 3.456065 5.081237 12.160580 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945142 6.817077 2.307937 7.765405 24 C 8.842587 7.973420 6.993912 1.340788 6.855671 25 C 10.263059 9.273007 8.353911 2.435302 5.386328 26 C 11.262439 10.426692 9.422538 3.711795 4.830815 27 C 12.581649 11.646705 10.692010 4.854124 3.507174 28 C 12.984120 11.836053 11.005009 5.055697 2.592704 29 C 12.135183 10.839560 10.111968 4.215280 3.509943 30 C 10.764615 9.521957 8.762913 2.831116 4.832038 31 C 14.388000 13.184840 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336722 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898482 4.056437 3.536954 5.833458 13.212360 35 H 6.161024 5.274991 5.830964 7.906719 14.545895 36 H 6.191657 4.684784 4.159935 2.551960 9.716439 37 H 9.197736 8.855379 7.672370 3.343985 7.697710 38 H 11.109105 10.477014 9.380198 4.067024 5.632039 39 H 13.383722 12.546744 11.541510 5.818148 3.486450 40 H 12.633587 11.194116 10.576604 4.857569 3.490832 41 H 10.165400 8.786441 8.136826 2.471237 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942301 43 H 4.007749 3.240816 2.081294 4.604671 11.872321 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369632 4.596449 4.665967 3.833813 2.400972 18 C 4.742284 5.375306 5.054676 4.364681 2.801239 19 C 4.651594 5.278466 4.389609 3.848757 2.409381 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502078 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617189 4.730111 5.881601 24 C 8.970545 7.606007 5.668893 4.785320 5.794919 25 C 10.326594 9.031669 6.987861 6.152008 7.068647 26 C 11.434193 9.995088 8.077311 7.282130 8.289207 27 C 12.697275 11.320834 9.319090 8.542872 9.484405 28 C 12.957617 11.764517 9.603926 8.828162 9.624665 29 C 11.998297 10.965618 8.714053 7.929047 8.602734 30 C 10.657302 9.593662 7.375380 6.555654 7.269791 31 C 14.328653 13.173491 10.977356 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428351 3.760523 2.779420 2.176666 35 H 5.494872 6.313413 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926784 6.531047 5.679835 6.846641 38 H 11.406484 9.821365 8.092112 7.322861 8.433686 39 H 13.566683 12.104894 10.185226 9.430308 10.424323 40 H 12.390064 11.512391 9.189355 8.428312 8.968109 41 H 9.951848 9.053368 6.769316 5.947127 6.518600 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511503 7.738629 8.340033 7.860843 6.699017 24 C 6.618791 7.744161 8.118006 7.472113 6.341964 25 C 7.927733 8.971381 9.227993 8.517953 7.456451 26 C 9.074240 10.162832 10.509668 9.854529 8.774649 27 C 10.300185 11.329959 11.588308 10.888424 9.860390 28 C 10.515813 11.440405 11.532804 10.750860 9.808179 29 C 9.551866 10.403691 10.384216 9.545611 8.654244 30 C 8.219932 9.124600 9.172360 8.355414 7.401286 31 C 11.876904 12.756452 12.788691 11.985802 11.092171 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002935 5.097154 6.033868 5.987219 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904198 4.898647 3.934560 2.702865 37 H 7.373204 8.607115 9.286694 8.876025 7.729505 38 H 9.132997 10.292435 10.772443 10.196179 9.070986 39 H 11.197555 12.256461 12.573008 11.906947 10.862541 40 H 9.953292 10.702937 10.545682 9.652846 8.857245 41 H 7.525258 8.352809 8.289570 7.414318 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017359 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212081 4.262997 2.793625 29 C 6.470858 5.547500 4.963373 3.756133 2.422469 30 C 5.105434 4.162892 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944517 11.277495 33 H 4.635415 5.285581 6.666387 7.256884 8.706705 34 H 3.894499 4.639290 6.312099 6.646745 8.019773 35 H 6.067700 7.171104 9.302634 9.049694 10.103843 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493984 1.082093 2.234591 2.934250 38 H 6.195703 4.838890 2.719188 2.743831 2.166940 39 H 8.151404 6.875377 5.063056 4.654782 3.407539 40 H 6.956498 6.192485 5.909177 4.626395 3.408206 41 H 4.477778 3.773646 4.057909 2.666283 2.149701 42 H 2.690727 3.866105 6.056704 5.867438 7.059316 43 H 2.820215 3.519234 5.223521 5.417533 6.738205 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420407 13.664151 13.870038 12.863064 11.538413 33 H 9.557439 10.913754 11.474713 10.784900 9.411534 34 H 9.054555 10.335255 10.688814 9.836341 8.484090 35 H 11.390163 12.426283 12.313271 11.139771 9.978582 36 H 6.241291 7.313422 7.305264 6.220378 4.923236 37 H 2.887667 4.217662 5.257624 5.292793 4.303298 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878250 3.398026 2.148502 1.084675 42 H 8.225069 9.381014 9.523510 8.542071 7.259386 43 H 7.701649 8.964480 9.365192 8.597049 7.273629 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076919 4.921631 3.519121 0.000000 35 H 13.528581 5.488201 6.994691 4.271828 0.000000 36 H 8.621901 6.661864 5.415044 4.527348 5.884894 37 H 6.589085 10.683056 7.294740 7.066503 10.235880 38 H 4.580394 12.427803 9.278496 8.987593 11.685083 39 H 2.670579 14.555067 11.632487 11.166626 13.417429 40 H 2.673299 13.200193 11.418768 10.337356 11.238902 41 H 4.597573 10.783642 8.981116 7.902388 9.074326 42 H 10.847438 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589897 2.231012 0.000000 39 H 8.312694 4.667903 2.458134 0.000000 40 H 6.550924 6.316544 4.964169 4.306403 0.000000 41 H 4.122245 4.783352 4.303149 4.963180 2.484412 42 H 2.691286 7.031931 8.364461 10.294953 8.910080 43 H 3.393563 6.049977 7.616030 9.762986 9.160937 41 42 43 41 H 0.000000 42 H 6.560730 0.000000 43 H 6.801613 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465293437 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016974115 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000031 0.000018 -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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2901 1251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2578 1766. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000622 -0.000000038 -0.000000104 2 9 -0.000000706 -0.000000220 0.000000287 3 9 -0.000000827 0.000000316 0.000000046 4 8 0.000000139 0.000000224 -0.000000157 5 1 0.000000167 -0.000000002 -0.000000041 6 7 -0.000000397 0.000000881 -0.000000427 7 7 -0.000000719 0.000000820 -0.000000318 8 7 -0.000000368 0.000000756 -0.000000358 9 7 0.000000221 -0.000000148 0.000000033 10 7 0.000000849 -0.000000984 0.000000375 11 6 -0.000000717 0.000000910 -0.000000360 12 6 -0.000000184 0.000000783 -0.000000416 13 6 -0.000000258 0.000000621 -0.000000299 14 6 -0.000000159 0.000000277 -0.000000127 15 6 -0.000000488 0.000000087 0.000000036 16 6 -0.000000435 0.000000010 0.000000118 17 6 -0.000000730 -0.000000075 0.000000238 18 6 -0.000001065 -0.000000108 0.000000306 19 6 -0.000001114 0.000000046 0.000000202 20 6 -0.000000829 0.000000107 0.000000095 21 6 -0.000000105 0.000000104 -0.000000046 22 6 0.000000204 -0.000000032 -0.000000025 23 6 0.000000809 -0.000000240 -0.000000064 24 6 0.000000554 -0.000000280 0.000000026 25 6 0.000000617 -0.000000427 0.000000113 26 6 0.000000958 -0.000000503 0.000000067 27 6 0.000001016 -0.000000641 0.000000134 28 6 0.000000734 -0.000000710 0.000000256 29 6 0.000000397 -0.000000633 0.000000294 30 6 0.000000344 -0.000000488 0.000000205 31 6 0.000000795 -0.000000860 0.000000323 32 1 -0.000000960 0.000000984 -0.000000356 33 1 0.000000098 0.000000732 -0.000000451 34 1 -0.000000207 0.000000001 0.000000050 35 1 -0.000001263 -0.000000215 0.000000424 36 1 -0.000000335 0.000000104 0.000000017 37 1 0.000001088 -0.000000281 -0.000000086 38 1 0.000001183 -0.000000429 -0.000000020 39 1 0.000001285 -0.000000695 0.000000109 40 1 0.000000176 -0.000000693 0.000000368 41 1 0.000000075 -0.000000434 0.000000236 42 1 -0.000000457 0.000000666 -0.000000290 43 1 -0.000000007 0.000000710 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 41 DE= 9.09D-12 DEPred=-5.78D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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= 0 Eigenvalues --- 0.00030 0.00266 0.00566 0.00618 0.01060 Eigenvalues --- 0.01337 0.01346 0.01519 0.01574 0.01793 Eigenvalues --- 0.01828 0.01839 0.01932 0.02019 0.02055 Eigenvalues --- 0.02062 0.02097 0.02123 0.02128 0.02163 Eigenvalues --- 0.02167 0.02168 0.02195 0.02200 0.02278 Eigenvalues --- 0.02301 0.02371 0.02443 0.02457 0.02483 Eigenvalues --- 0.02539 0.03838 0.04656 0.05369 0.05504 Eigenvalues --- 0.05740 0.06263 0.06544 0.07284 0.07332 Eigenvalues --- 0.08064 0.08335 0.09278 0.12656 0.13229 Eigenvalues --- 0.15032 0.15686 0.15860 0.15868 0.15968 Eigenvalues --- 0.15998 0.16003 0.16008 0.16019 0.16142 Eigenvalues --- 0.16243 0.16435 0.19272 0.21143 0.22043 Eigenvalues --- 0.22976 0.23115 0.23401 0.23591 0.23737 Eigenvalues --- 0.23953 0.24430 0.24688 0.24873 0.24952 Eigenvalues --- 0.25037 0.25216 0.25706 0.25889 0.26016 Eigenvalues --- 0.27054 0.29943 0.32468 0.33397 0.34351 Eigenvalues --- 0.34428 0.34906 0.35052 0.35264 0.35297 Eigenvalues --- 0.35314 0.35385 0.35451 0.35598 0.35760 Eigenvalues --- 0.35901 0.35996 0.36393 0.37498 0.39972 Eigenvalues --- 0.40667 0.41329 0.41553 0.42012 0.42358 Eigenvalues --- 0.43306 0.43799 0.44887 0.45214 0.45439 Eigenvalues --- 0.45815 0.46472 0.46667 0.46843 0.48437 Eigenvalues --- 0.49160 0.51389 0.51797 0.52249 0.53149 Eigenvalues --- 0.53662 0.54083 0.54513 0.56429 0.57803 Eigenvalues --- 0.60426 0.66406 1.26265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.39218727D-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: 0.62077 0.37923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 -0.00000 0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 -0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 -0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 -0.00000 -0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 -0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 -0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 -0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 -0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04346 0.00000 -0.00000 0.00000 0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 -0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 -0.00000 0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 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-0.01041 0.00000 0.00000 -0.00000 0.00000 -0.01040 D95 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 -0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D102 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D106 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.520835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184299 5.327270 7.763833 2 9 0 -0.091048 7.405840 1.286571 3 9 0 2.995532 10.136961 4.854865 4 8 0 2.694558 5.903337 5.077581 5 1 0 1.744055 5.734021 5.026044 6 7 0 4.827408 6.201756 1.542021 7 7 0 4.811176 8.212075 2.581781 8 7 0 4.680981 7.209805 3.479011 9 7 0 1.876911 7.709042 8.781206 10 7 0 -0.081248 9.166751 15.977936 11 6 0 4.898788 7.555543 1.439856 12 6 0 4.681045 6.023334 2.841299 13 6 0 4.408459 7.491510 4.862919 14 6 0 2.904471 7.296051 5.174689 15 6 0 2.055711 8.087000 4.125159 16 6 0 1.302612 7.385011 3.180510 17 6 0 0.628565 8.093663 2.194388 18 6 0 0.631414 9.492784 2.165034 19 6 0 1.414021 10.162235 3.082685 20 6 0 2.129845 9.476740 4.024081 21 6 0 2.547317 7.824947 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759428 5.486595 9.392354 24 6 0 1.643066 6.831173 9.767296 25 6 0 1.278258 7.310260 11.107853 26 6 0 1.209661 6.440071 12.204934 27 6 0 0.859424 6.913498 13.460346 28 6 0 0.573988 8.275062 13.633225 29 6 0 0.644013 9.155324 12.543760 30 6 0 0.994673 8.671408 11.293321 31 6 0 0.212727 8.767198 14.926257 32 1 0 5.026484 8.072738 0.498832 33 1 0 4.572977 5.083884 3.362221 34 1 0 1.278177 6.302154 3.151693 35 1 0 -0.021737 10.001313 1.456124 36 1 0 2.557254 8.902120 6.630345 37 1 0 1.596427 4.609768 10.005158 38 1 0 1.441206 5.386064 12.090983 39 1 0 0.809284 6.238518 14.308283 40 1 0 0.422355 10.208182 12.684350 41 1 0 1.051778 9.341841 10.442569 42 1 0 4.706670 8.519536 5.056605 43 1 0 4.980620 6.812667 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173046 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460453 4.139841 4.675923 7 N 6.486621 5.134139 3.488361 4.004917 4.639224 8 N 5.304438 5.255234 3.647184 2.864989 3.632738 9 N 2.608136 7.754634 4.749974 4.200709 4.244950 10 N 9.345898 14.796524 11.581476 11.712076 11.621502 11 C 7.233695 4.994433 4.684911 4.563053 5.111851 12 C 5.563236 5.205897 4.880300 2.993574 3.671882 13 C 4.248074 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100835 2.351538 3.639048 2.780602 2.515280 17 C 6.410301 1.347248 4.105573 4.168771 3.851039 18 C 7.149092 2.376759 3.638572 5.061978 4.853004 19 C 6.773726 3.617869 2.375381 4.874177 4.847128 20 C 5.586306 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683534 22 C 1.778811 6.748295 4.190139 2.862826 2.974286 23 C 1.690555 8.532964 6.613823 4.434569 4.373341 24 C 2.562912 8.675257 6.073662 4.894890 4.867588 25 C 3.991945 9.916739 7.073834 6.352127 6.299991 26 C 4.680985 11.037899 8.419017 7.300149 7.233294 27 C 6.059841 12.220745 9.434404 8.640538 8.562195 28 C 6.762568 12.395067 9.294630 9.128030 9.050387 29 C 6.314600 11.416011 8.100145 8.397856 8.332554 30 C 5.005572 10.144728 6.899637 7.013362 6.961937 31 C 8.186606 13.710821 10.538178 10.552612 10.467060 32 H 8.270179 5.220577 5.230756 5.577555 6.061319 33 H 5.013902 5.608291 5.499991 2.672530 3.345711 34 H 4.800344 2.563509 4.533856 2.423682 2.013209 35 H 8.154782 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148844 2.206637 3.379738 3.643066 37 H 2.425683 9.310175 7.683286 5.211548 5.106595 38 H 4.390885 11.097866 8.794792 7.143268 7.079983 39 H 6.749138 13.104894 10.456799 9.427220 9.342820 40 H 7.151170 11.748449 8.241792 9.030921 8.967422 41 H 4.957319 9.427962 5.969324 6.580664 6.544796 42 H 4.886921 6.202545 2.363209 3.300534 4.066585 43 H 3.892415 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533246 14.293502 13.517825 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451618 12 C 1.319613 2.207911 1.346993 6.781392 14.322421 13 C 3.587108 2.425899 1.438342 4.670014 12.104029 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231909 3.160735 2.842361 4.674783 12.092178 16 C 4.063118 3.654111 3.396053 5.639380 12.994759 17 C 4.651363 4.202181 4.342065 6.715092 13.843466 18 C 5.368927 4.391389 4.830892 6.964677 13.835117 19 C 5.450711 3.949011 4.421192 6.221379 13.019767 20 C 4.915586 3.296838 3.456066 5.081237 12.160579 21 C 5.696852 4.545129 3.752475 2.376732 9.923031 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817077 2.307937 7.765406 24 C 8.842587 7.973420 6.993913 1.340788 6.855672 25 C 10.263059 9.273008 8.353912 2.435302 5.386328 26 C 11.262442 10.426696 9.422542 3.711796 4.830815 27 C 12.581651 11.646708 10.692013 4.854124 3.507174 28 C 12.984120 11.836052 11.005009 5.055697 2.592704 29 C 12.135181 10.839556 10.111964 4.215279 3.509943 30 C 10.764613 9.521954 8.762910 2.831115 4.832038 31 C 14.388000 13.184839 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336721 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898483 4.056437 3.536954 5.833458 13.212361 35 H 6.161025 5.274991 5.830964 7.906718 14.545895 36 H 6.191656 4.684784 4.159934 2.551961 9.716439 37 H 9.197736 8.855380 7.672370 3.343985 7.697712 38 H 11.109110 10.477021 9.380205 4.067026 5.632039 39 H 13.383726 12.546749 11.541515 5.818149 3.486450 40 H 12.633583 11.194109 10.576598 4.857568 3.490832 41 H 10.165396 8.786434 8.136820 2.471235 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942299 43 H 4.007749 3.240816 2.081294 4.604671 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369633 4.596449 4.665967 3.833813 2.400972 18 C 4.742284 5.375307 5.054676 4.364681 2.801239 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617190 4.730111 5.881601 24 C 8.970545 7.606008 5.668894 4.785321 5.794919 25 C 10.326594 9.031669 6.987861 6.152008 7.068647 26 C 11.434196 9.995091 8.077315 7.282131 8.289206 27 C 12.697277 11.320836 9.319093 8.542873 9.484404 28 C 12.957617 11.764517 9.603925 8.828162 9.624665 29 C 11.998295 10.965616 8.714049 7.929046 8.602735 30 C 10.657299 9.593660 7.375375 6.555653 7.269792 31 C 14.328652 13.173491 10.977355 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196449 3.428351 3.760523 2.779420 2.176666 35 H 5.494872 6.313413 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926784 6.531048 5.679835 6.846640 38 H 11.406490 9.821371 8.092120 7.322863 8.433684 39 H 13.566687 12.104898 10.185232 9.430309 10.424322 40 H 12.390059 11.512386 9.189348 8.428310 8.968110 41 H 9.951843 9.053362 6.769308 5.947124 6.518602 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545797 5.741988 6.165779 5.536147 4.317951 23 C 6.511502 7.738628 8.340031 7.860842 6.699016 24 C 6.618790 7.744160 8.118005 7.472112 6.341963 25 C 7.927732 8.971381 9.227992 8.517952 7.456451 26 C 9.074237 10.162828 10.509664 9.854527 8.774649 27 C 10.300183 11.329956 11.588304 10.888421 9.860389 28 C 10.515813 11.440405 11.532803 10.750859 9.808179 29 C 9.551869 10.403694 10.384218 9.545612 8.654243 30 C 8.219935 9.124604 9.172363 8.355415 7.401285 31 C 11.876904 12.756452 12.788690 11.985802 11.092170 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002935 5.097155 6.033869 5.987219 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904198 4.898648 3.934560 2.702865 37 H 7.373203 8.607114 9.286692 8.876024 7.729505 38 H 9.132991 10.292428 10.772437 10.196175 9.070985 39 H 11.197551 12.256455 12.573003 11.906944 10.862540 40 H 9.953296 10.702944 10.545687 9.652848 8.857245 41 H 7.525264 8.352817 8.289577 7.414321 6.509794 42 H 4.049010 5.000459 5.090786 4.175687 2.936388 43 H 4.385797 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017361 4.726796 3.020260 2.506568 1.401971 27 C 7.216053 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470857 5.547500 4.963374 3.756133 2.422470 30 C 5.105433 4.162891 3.787025 2.477020 1.402691 31 C 8.790546 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285582 6.666388 7.256885 8.706706 34 H 3.894499 4.639289 6.312098 6.646744 8.019773 35 H 6.067700 7.171104 9.302632 9.049692 10.103842 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934251 38 H 6.195706 4.838892 2.719187 2.743832 2.166940 39 H 8.151405 6.875377 5.063055 4.654782 3.407539 40 H 6.956496 6.192483 5.909178 4.626395 3.408206 41 H 4.477775 3.773645 4.057911 2.666283 2.149701 42 H 2.690727 3.866106 6.056705 5.867439 7.059316 43 H 2.820215 3.519235 5.223522 5.417534 6.738206 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420410 13.664153 13.870037 12.863061 11.538410 33 H 9.557442 10.913757 11.474713 10.784898 9.411531 34 H 9.054551 10.335252 10.688815 9.836344 8.484094 35 H 11.390158 12.426278 12.313270 11.139775 9.978586 36 H 6.241293 7.313423 7.305263 6.220376 4.923234 37 H 2.887666 4.217662 5.257626 5.292795 4.303300 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225074 9.381019 9.523509 8.542066 7.259381 43 H 7.701655 8.964485 9.365192 8.597044 7.273623 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076920 4.921631 3.519121 0.000000 35 H 13.528581 5.488201 6.994692 4.271828 0.000000 36 H 8.621900 6.661864 5.415044 4.527349 5.884895 37 H 6.589087 10.683057 7.294741 7.066501 10.235878 38 H 4.580394 12.427808 9.278501 8.987587 11.685075 39 H 2.670579 14.555071 11.632490 11.166621 13.417422 40 H 2.673299 13.200188 11.418764 10.337361 11.238908 41 H 4.597573 10.783637 8.981111 7.902394 9.074334 42 H 10.847437 4.590774 3.833081 4.505556 6.125109 43 H 10.742805 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589901 2.231008 0.000000 39 H 8.312696 4.667902 2.458134 0.000000 40 H 6.550921 6.316546 4.964169 4.306403 0.000000 41 H 4.122240 4.783355 4.303150 4.963180 2.484411 42 H 2.691285 7.031932 8.364471 10.294960 8.910071 43 H 3.393562 6.049978 7.616042 9.762994 9.160928 41 42 43 41 H 0.000000 42 H 6.560718 0.000000 43 H 6.801602 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465282986 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016963734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000012 -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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3200 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3229 1120. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000000045 -0.000000193 2 9 -0.000000701 -0.000000206 0.000000302 3 9 -0.000000783 0.000000339 0.000000073 4 8 0.000000154 0.000000241 -0.000000156 5 1 0.000000148 -0.000000013 -0.000000037 6 7 -0.000000403 0.000000873 -0.000000435 7 7 -0.000000717 0.000000798 -0.000000324 8 7 -0.000000363 0.000000778 -0.000000378 9 7 0.000000243 -0.000000021 -0.000000049 10 7 0.000000845 -0.000000982 0.000000385 11 6 -0.000000715 0.000000935 -0.000000339 12 6 -0.000000182 0.000000780 -0.000000407 13 6 -0.000000282 0.000000614 -0.000000299 14 6 -0.000000129 0.000000321 -0.000000176 15 6 -0.000000546 0.000000104 -0.000000033 16 6 -0.000000428 0.000000031 0.000000138 17 6 -0.000000674 0.000000040 0.000000282 18 6 -0.000000975 0.000000048 0.000000411 19 6 -0.000001184 -0.000000388 0.000000127 20 6 -0.000000941 0.000000202 -0.000000008 21 6 -0.000000079 0.000000111 -0.000000119 22 6 0.000000187 -0.000000058 0.000000014 23 6 0.000000801 -0.000000308 -0.000000008 24 6 0.000000550 -0.000000334 0.000000066 25 6 0.000000608 -0.000000415 0.000000152 26 6 0.000000956 -0.000000532 0.000000152 27 6 0.000001003 -0.000000524 0.000000159 28 6 0.000000716 -0.000000691 0.000000320 29 6 0.000000371 -0.000000695 0.000000400 30 6 0.000000318 -0.000000418 0.000000215 31 6 0.000000842 -0.000000920 0.000000160 32 1 -0.000000960 0.000000979 -0.000000355 33 1 0.000000095 0.000000727 -0.000000450 34 1 -0.000000209 0.000000010 0.000000052 35 1 -0.000001236 -0.000000253 0.000000461 36 1 -0.000000336 0.000000124 0.000000032 37 1 0.000001073 -0.000000331 -0.000000046 38 1 0.000001211 -0.000000451 -0.000000033 39 1 0.000001309 -0.000000694 0.000000091 40 1 0.000000162 -0.000000709 0.000000344 41 1 0.000000061 -0.000000432 0.000000204 42 1 -0.000000455 0.000000662 -0.000000286 43 1 0.000000001 0.000000702 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001309 RMS 0.000000521 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 0.000000044 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 42 DE= -1.23D-11 DEPred=-1.52D-12 R= 8.07D+00 Trust test= 8.07D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00048 0.00201 0.00568 0.00614 0.01055 Eigenvalues --- 0.01326 0.01339 0.01515 0.01574 0.01794 Eigenvalues --- 0.01828 0.01835 0.01918 0.02018 0.02054 Eigenvalues --- 0.02062 0.02090 0.02123 0.02128 0.02163 Eigenvalues --- 0.02166 0.02168 0.02195 0.02200 0.02282 Eigenvalues --- 0.02305 0.02372 0.02444 0.02459 0.02483 Eigenvalues --- 0.02540 0.03848 0.04652 0.05365 0.05503 Eigenvalues --- 0.05737 0.06239 0.06527 0.07278 0.07322 Eigenvalues --- 0.08061 0.08335 0.09259 0.12651 0.13192 Eigenvalues --- 0.15016 0.15671 0.15842 0.15865 0.15967 Eigenvalues --- 0.15999 0.16003 0.16009 0.16016 0.16141 Eigenvalues --- 0.16244 0.16419 0.19308 0.21095 0.22041 Eigenvalues --- 0.22972 0.23110 0.23393 0.23570 0.23739 Eigenvalues --- 0.23951 0.24429 0.24662 0.24881 0.24956 Eigenvalues --- 0.25036 0.25222 0.25705 0.25891 0.26007 Eigenvalues --- 0.27033 0.29951 0.32420 0.33397 0.34348 Eigenvalues --- 0.34408 0.34905 0.35046 0.35265 0.35295 Eigenvalues --- 0.35314 0.35386 0.35449 0.35596 0.35763 Eigenvalues --- 0.35892 0.35997 0.36354 0.37434 0.40003 Eigenvalues --- 0.40657 0.41317 0.41563 0.42014 0.42358 Eigenvalues --- 0.43324 0.43786 0.44902 0.45154 0.45438 Eigenvalues --- 0.45812 0.46471 0.46656 0.46835 0.48424 Eigenvalues --- 0.49204 0.51376 0.51794 0.52249 0.53157 Eigenvalues --- 0.53661 0.54096 0.54593 0.56434 0.57788 Eigenvalues --- 0.60371 0.66289 1.26272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.71203180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28421 0.71579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 -0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 -0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 -0.00000 0.00000 0.00000 2.71807 R13 2.53339 0.00000 0.00000 -0.00000 0.00000 2.53339 R14 2.53372 0.00000 -0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 -0.00000 0.00000 -0.00000 2.04346 R17 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 -0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 -0.00000 -0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.160323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184297 5.327270 7.763833 2 9 0 -0.091048 7.405845 1.286570 3 9 0 2.995536 10.136961 4.854866 4 8 0 2.694556 5.903337 5.077580 5 1 0 1.744052 5.734022 5.026044 6 7 0 4.827407 6.201754 1.542021 7 7 0 4.811177 8.212072 2.581782 8 7 0 4.680980 7.209803 3.479011 9 7 0 1.876912 7.709043 8.781206 10 7 0 -0.081250 9.166750 15.977936 11 6 0 4.898788 7.555540 1.439857 12 6 0 4.681042 6.023331 2.841299 13 6 0 4.408459 7.491507 4.862919 14 6 0 2.904470 7.296051 5.174689 15 6 0 2.055712 8.087002 4.125159 16 6 0 1.302612 7.385014 3.180510 17 6 0 0.628566 8.093667 2.194388 18 6 0 0.631418 9.492788 2.165034 19 6 0 1.414026 10.162238 3.082686 20 6 0 2.129848 9.476741 4.024081 21 6 0 2.547317 7.824946 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759427 5.486595 9.392354 24 6 0 1.643066 6.831173 9.767296 25 6 0 1.278258 7.310260 11.107853 26 6 0 1.209672 6.440073 12.204937 27 6 0 0.859435 6.913500 13.460348 28 6 0 0.573988 8.275061 13.633225 29 6 0 0.644002 9.155322 12.543757 30 6 0 0.994662 8.671406 11.293319 31 6 0 0.212726 8.767197 14.926257 32 1 0 5.026486 8.072736 0.498832 33 1 0 4.572973 5.083882 3.362221 34 1 0 1.278175 6.302157 3.151692 35 1 0 -0.021733 10.001319 1.456125 36 1 0 2.557255 8.902120 6.630345 37 1 0 1.596425 4.609768 10.005158 38 1 0 1.441226 5.386067 12.090987 39 1 0 0.809304 6.238522 14.308287 40 1 0 0.422335 10.208178 12.684346 41 1 0 1.051759 9.341837 10.442565 42 1 0 4.706671 8.519532 5.056606 43 1 0 4.980619 6.812663 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173047 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816282 5.070137 5.460453 4.139841 4.675924 7 N 6.486621 5.134139 3.488361 4.004917 4.639225 8 N 5.304438 5.255234 3.647184 2.864989 3.632738 9 N 2.608136 7.754634 4.749974 4.200709 4.244949 10 N 9.345897 14.796523 11.581477 11.712076 11.621501 11 C 7.233694 4.994434 4.684910 4.563053 5.111852 12 C 5.563235 5.205897 4.880300 2.993574 3.671883 13 C 4.248073 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100836 2.351538 3.639048 2.780602 2.515281 17 C 6.410302 1.347248 4.105573 4.168772 3.851040 18 C 7.149093 2.376759 3.638572 5.061978 4.853005 19 C 6.773727 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397653 2.683533 22 C 1.778811 6.748296 4.190139 2.862826 2.974285 23 C 1.690555 8.532965 6.613823 4.434570 4.373341 24 C 2.562912 8.675258 6.073663 4.894890 4.867587 25 C 3.991945 9.916739 7.073834 6.352127 6.299991 26 C 4.680985 11.037903 8.419016 7.300149 7.233295 27 C 6.059841 12.220748 9.434403 8.640538 8.562196 28 C 6.762568 12.395067 9.294630 9.128030 9.050386 29 C 6.314600 11.416007 8.100147 8.397856 8.332552 30 C 5.005571 10.144724 6.899640 7.013362 6.961935 31 C 8.186605 13.710821 10.538179 10.552611 10.467059 32 H 8.270179 5.220577 5.230756 5.577556 6.061320 33 H 5.013901 5.608291 5.499991 2.672530 3.345712 34 H 4.800345 2.563509 4.533856 2.423682 2.013210 35 H 8.154784 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148844 2.206638 3.379738 3.643065 37 H 2.425683 9.310176 7.683286 5.211548 5.106595 38 H 4.390885 11.097873 8.794789 7.143268 7.079986 39 H 6.749138 13.104899 10.456798 9.427220 9.342821 40 H 7.151169 11.748443 8.241796 9.030921 8.967418 41 H 4.957318 9.427954 5.969328 6.580663 6.544792 42 H 4.886921 6.202546 2.363209 3.300534 4.066585 43 H 3.892413 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293502 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451619 12 C 1.319613 2.207911 1.346993 6.781392 14.322421 13 C 3.587108 2.425899 1.438342 4.670014 12.104029 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231909 3.160735 2.842362 4.674783 12.092178 16 C 4.063118 3.654112 3.396053 5.639380 12.994759 17 C 4.651363 4.202182 4.342065 6.715093 13.843465 18 C 5.368927 4.391390 4.830892 6.964678 13.835117 19 C 5.450711 3.949011 4.421192 6.221380 13.019767 20 C 4.915586 3.296838 3.456066 5.081237 12.160579 21 C 5.696852 4.545129 3.752475 2.376732 9.923031 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817077 2.307938 7.765406 24 C 8.842587 7.973420 6.993913 1.340788 6.855672 25 C 10.263059 9.273008 8.353911 2.435303 5.386328 26 C 11.262441 10.426693 9.422539 3.711795 4.830815 27 C 12.581650 11.646706 10.692011 4.854124 3.507174 28 C 12.984121 11.836053 11.005009 5.055697 2.592704 29 C 12.135182 10.839559 10.111967 4.215280 3.509943 30 C 10.764614 9.521956 8.762912 2.831116 4.832038 31 C 14.388000 13.184839 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336722 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898483 4.056437 3.536954 5.833458 13.212360 35 H 6.161025 5.274991 5.830964 7.906719 14.545895 36 H 6.191657 4.684784 4.159935 2.551960 9.716439 37 H 9.197736 8.855380 7.672370 3.343985 7.697711 38 H 11.109107 10.477016 9.380200 4.067024 5.632039 39 H 13.383724 12.546746 11.541512 5.818148 3.486450 40 H 12.633586 11.194114 10.576602 4.857569 3.490832 41 H 10.165399 8.786439 8.136824 2.471237 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942300 43 H 4.007749 3.240816 2.081294 4.604671 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369633 4.596449 4.665967 3.833813 2.400972 18 C 4.742284 5.375307 5.054676 4.364681 2.801240 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617190 4.730111 5.881601 24 C 8.970545 7.606008 5.668894 4.785321 5.794919 25 C 10.326594 9.031669 6.987861 6.152008 7.068647 26 C 11.434194 9.995089 8.077312 7.282130 8.289207 27 C 12.697276 11.320835 9.319091 8.542872 9.484405 28 C 12.957617 11.764517 9.603926 8.828162 9.624665 29 C 11.998297 10.965618 8.714052 7.929047 8.602734 30 C 10.657301 9.593662 7.375379 6.555654 7.269791 31 C 14.328653 13.173491 10.977355 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428352 3.760523 2.779420 2.176666 35 H 5.494873 6.313413 6.126337 5.450583 3.886404 36 H 5.851259 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926784 6.531048 5.679836 6.846640 38 H 11.406486 9.821367 8.092114 7.322862 8.433686 39 H 13.566685 12.104896 10.185228 9.430308 10.424323 40 H 12.390063 11.512390 9.189353 8.428311 8.968109 41 H 9.951847 9.053366 6.769314 5.947126 6.518601 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511503 7.738629 8.340032 7.860842 6.699017 24 C 6.618791 7.744161 8.118006 7.472112 6.341964 25 C 7.927732 8.971381 9.227992 8.517953 7.456451 26 C 9.074239 10.162831 10.509667 9.854528 8.774649 27 C 10.300185 11.329958 11.588307 10.888423 9.860390 28 C 10.515813 11.440405 11.532804 10.750859 9.808179 29 C 9.551867 10.403691 10.384216 9.545611 8.654244 30 C 8.219933 9.124601 9.172361 8.355414 7.401285 31 C 11.876904 12.756451 12.788690 11.985802 11.092171 32 H 4.640215 4.713496 4.910133 4.908379 4.773796 33 H 4.002935 5.097155 6.033869 5.987219 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972040 4.904198 4.898647 3.934560 2.702865 37 H 7.373204 8.607115 9.286693 8.876025 7.729505 38 H 9.132995 10.292433 10.772442 10.196178 9.070986 39 H 11.197554 12.256459 12.573007 11.906946 10.862541 40 H 9.953293 10.702939 10.545683 9.652846 8.857245 41 H 7.525260 8.352811 8.289572 7.414319 6.509794 42 H 4.049010 5.000459 5.090787 4.175687 2.936388 43 H 4.385797 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429706 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017360 4.726795 3.020260 2.506568 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470858 5.547500 4.963374 3.756133 2.422470 30 C 5.105434 4.162891 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733806 9.821228 9.944518 11.277495 33 H 4.635415 5.285581 6.666388 7.256885 8.706706 34 H 3.894499 4.639290 6.312099 6.646745 8.019773 35 H 6.067699 7.171104 9.302634 9.049693 10.103842 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234591 2.934250 38 H 6.195704 4.838891 2.719188 2.743832 2.166940 39 H 8.151404 6.875377 5.063056 4.654782 3.407539 40 H 6.956497 6.192484 5.909177 4.626395 3.408206 41 H 4.477777 3.773645 4.057910 2.666283 2.149701 42 H 2.690727 3.866105 6.056704 5.867439 7.059316 43 H 2.820215 3.519235 5.223521 5.417533 6.738205 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420408 13.664152 13.870038 12.863063 11.538412 33 H 9.557441 10.913755 11.474713 10.784900 9.411533 34 H 9.054554 10.335254 10.688814 9.836342 8.484091 35 H 11.390162 12.426282 12.313270 11.139772 9.978583 36 H 6.241292 7.313422 7.305263 6.220377 4.923235 37 H 2.887667 4.217662 5.257625 5.292793 4.303299 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878250 3.398026 2.148502 1.084675 42 H 8.225071 9.381016 9.523510 8.542070 7.259385 43 H 7.701651 8.964482 9.365192 8.597048 7.273627 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076919 4.921631 3.519121 0.000000 35 H 13.528581 5.488202 6.994692 4.271827 0.000000 36 H 8.621901 6.661864 5.415044 4.527348 5.884894 37 H 6.589086 10.683057 7.294741 7.066502 10.235880 38 H 4.580394 12.427805 9.278498 8.987591 11.685080 39 H 2.670579 14.555069 11.632488 11.166625 13.417427 40 H 2.673299 13.200192 11.418767 10.337357 11.238903 41 H 4.597573 10.783640 8.981114 7.902389 9.074328 42 H 10.847437 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589898 2.231011 0.000000 39 H 8.312694 4.667903 2.458134 0.000000 40 H 6.550923 6.316545 4.964169 4.306403 0.000000 41 H 4.122243 4.783353 4.303150 4.963180 2.484412 42 H 2.691286 7.031932 8.364464 10.294955 8.910078 43 H 3.393563 6.049977 7.616034 9.762988 9.160934 41 42 43 41 H 0.000000 42 H 6.560726 0.000000 43 H 6.801610 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465028001 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016708723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000009 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3057 2907. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3192 1055. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.11D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 -0.000000033 -0.000000105 2 9 -0.000000712 -0.000000228 0.000000277 3 9 -0.000000885 0.000000270 -0.000000005 4 8 0.000000131 0.000000208 -0.000000163 5 1 0.000000184 0.000000014 -0.000000042 6 7 -0.000000395 0.000000887 -0.000000427 7 7 -0.000000714 0.000000837 -0.000000309 8 7 -0.000000376 0.000000740 -0.000000353 9 7 0.000000210 -0.000000218 0.000000102 10 7 0.000000843 -0.000000980 0.000000387 11 6 -0.000000721 0.000000892 -0.000000375 12 6 -0.000000186 0.000000790 -0.000000413 13 6 -0.000000234 0.000000616 -0.000000303 14 6 -0.000000181 0.000000212 -0.000000088 15 6 -0.000000446 0.000000158 0.000000074 16 6 -0.000000465 -0.000000028 0.000000082 17 6 -0.000000770 -0.000000175 0.000000211 18 6 -0.000001091 -0.000000132 0.000000253 19 6 -0.000001029 0.000000162 0.000000315 20 6 -0.000000761 0.000000151 0.000000138 21 6 -0.000000117 0.000000113 -0.000000004 22 6 0.000000215 -0.000000039 -0.000000052 23 6 0.000000806 -0.000000168 -0.000000071 24 6 0.000000547 -0.000000244 0.000000024 25 6 0.000000629 -0.000000416 0.000000075 26 6 0.000000971 -0.000000476 0.000000028 27 6 0.000001034 -0.000000682 0.000000129 28 6 0.000000745 -0.000000719 0.000000215 29 6 0.000000400 -0.000000620 0.000000230 30 6 0.000000340 -0.000000529 0.000000210 31 6 0.000000781 -0.000000838 0.000000381 32 1 -0.000000962 0.000000985 -0.000000354 33 1 0.000000097 0.000000734 -0.000000452 34 1 -0.000000208 -0.000000014 0.000000049 35 1 -0.000001294 -0.000000192 0.000000390 36 1 -0.000000334 0.000000098 0.000000012 37 1 0.000001091 -0.000000274 -0.000000093 38 1 0.000001180 -0.000000429 -0.000000016 39 1 0.000001281 -0.000000695 0.000000117 40 1 0.000000175 -0.000000692 0.000000376 41 1 0.000000074 -0.000000442 0.000000256 42 1 -0.000000458 0.000000682 -0.000000288 43 1 -0.000000018 0.000000717 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001294 RMS 0.000000517 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 0.000000019 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 43 DE= -1.96D-11 DEPred=-3.16D-12 R= 6.19D+00 Trust test= 6.19D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00031 0.00258 0.00565 0.00614 0.01062 Eigenvalues --- 0.01332 0.01337 0.01520 0.01574 0.01794 Eigenvalues --- 0.01828 0.01836 0.01928 0.02019 0.02056 Eigenvalues --- 0.02062 0.02098 0.02123 0.02128 0.02164 Eigenvalues --- 0.02167 0.02169 0.02195 0.02200 0.02281 Eigenvalues --- 0.02305 0.02371 0.02446 0.02457 0.02489 Eigenvalues --- 0.02540 0.03862 0.04656 0.05368 0.05505 Eigenvalues --- 0.05738 0.06273 0.06547 0.07238 0.07328 Eigenvalues --- 0.08074 0.08335 0.09274 0.12655 0.13231 Eigenvalues --- 0.15010 0.15665 0.15854 0.15875 0.15969 Eigenvalues --- 0.15998 0.16003 0.16009 0.16015 0.16139 Eigenvalues --- 0.16250 0.16437 0.19200 0.21162 0.22042 Eigenvalues --- 0.22977 0.23106 0.23397 0.23590 0.23738 Eigenvalues --- 0.23955 0.24414 0.24697 0.24876 0.24946 Eigenvalues --- 0.25036 0.25224 0.25726 0.25896 0.26012 Eigenvalues --- 0.27030 0.29983 0.32469 0.33400 0.34350 Eigenvalues --- 0.34441 0.34904 0.35054 0.35264 0.35297 Eigenvalues --- 0.35315 0.35386 0.35448 0.35598 0.35763 Eigenvalues --- 0.35893 0.35998 0.36369 0.37406 0.39984 Eigenvalues --- 0.40643 0.41322 0.41546 0.42021 0.42358 Eigenvalues --- 0.43283 0.43795 0.44914 0.45183 0.45437 Eigenvalues --- 0.45800 0.46480 0.46679 0.46846 0.48448 Eigenvalues --- 0.49167 0.51381 0.51791 0.52249 0.53186 Eigenvalues --- 0.53611 0.54085 0.54459 0.56420 0.57773 Eigenvalues --- 0.60395 0.66488 1.26248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.09656485D-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: 0.83501 0.16499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 -0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 -0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 -0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 -0.00000 -0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 -0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 -0.00000 -0.00000 0.00000 0.00000 2.53339 R14 2.53372 -0.00000 -0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 -0.00000 0.00000 0.00000 2.78642 R23 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 0.00000 -0.00000 0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.01041 D95 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D106 0.00101 0.00000 -0.00000 0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.868266D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184297 5.327270 7.763833 2 9 0 -0.091048 7.405844 1.286571 3 9 0 2.995535 10.136961 4.854865 4 8 0 2.694556 5.903337 5.077580 5 1 0 1.744053 5.734022 5.026044 6 7 0 4.827407 6.201754 1.542021 7 7 0 4.811177 8.212073 2.581782 8 7 0 4.680981 7.209803 3.479011 9 7 0 1.876912 7.709043 8.781206 10 7 0 -0.081250 9.166750 15.977936 11 6 0 4.898788 7.555541 1.439856 12 6 0 4.681043 6.023332 2.841299 13 6 0 4.408459 7.491508 4.862919 14 6 0 2.904470 7.296051 5.174689 15 6 0 2.055712 8.087001 4.125159 16 6 0 1.302612 7.385013 3.180510 17 6 0 0.628566 8.093666 2.194388 18 6 0 0.631417 9.492787 2.165034 19 6 0 1.414025 10.162237 3.082685 20 6 0 2.129848 9.476741 4.024081 21 6 0 2.547317 7.824947 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759427 5.486596 9.392354 24 6 0 1.643066 6.831173 9.767296 25 6 0 1.278259 7.310260 11.107853 26 6 0 1.209670 6.440073 12.204936 27 6 0 0.859433 6.913500 13.460348 28 6 0 0.573988 8.275061 13.633225 29 6 0 0.644004 9.155323 12.543758 30 6 0 0.994664 8.671406 11.293319 31 6 0 0.212726 8.767197 14.926257 32 1 0 5.026485 8.072736 0.498832 33 1 0 4.572974 5.083882 3.362221 34 1 0 1.278175 6.302156 3.151693 35 1 0 -0.021734 10.001318 1.456124 36 1 0 2.557255 8.902120 6.630345 37 1 0 1.596425 4.609768 10.005158 38 1 0 1.441223 5.386067 12.090986 39 1 0 0.809300 6.238521 14.308287 40 1 0 0.422338 10.208179 12.684346 41 1 0 1.051763 9.341838 10.442566 42 1 0 4.706671 8.519533 5.056606 43 1 0 4.980619 6.812664 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173047 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460453 4.139841 4.675924 7 N 6.486621 5.134139 3.488360 4.004917 4.639225 8 N 5.304438 5.255234 3.647184 2.864989 3.632738 9 N 2.608136 7.754634 4.749974 4.200709 4.244950 10 N 9.345897 14.796523 11.581477 11.712076 11.621501 11 C 7.233694 4.994433 4.684910 4.563053 5.111851 12 C 5.563235 5.205897 4.880300 2.993574 3.671883 13 C 4.248073 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100836 2.351538 3.639048 2.780602 2.515281 17 C 6.410302 1.347248 4.105573 4.168772 3.851040 18 C 7.149093 2.376759 3.638572 5.061978 4.853005 19 C 6.773727 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683533 22 C 1.778811 6.748296 4.190139 2.862826 2.974285 23 C 1.690555 8.532965 6.613823 4.434569 4.373341 24 C 2.562912 8.675258 6.073662 4.894890 4.867587 25 C 3.991945 9.916739 7.073834 6.352127 6.299991 26 C 4.680985 11.037902 8.419016 7.300149 7.233295 27 C 6.059841 12.220748 9.434403 8.640538 8.562196 28 C 6.762568 12.395067 9.294630 9.128030 9.050386 29 C 6.314600 11.416008 8.100147 8.397856 8.332552 30 C 5.005571 10.144724 6.899639 7.013362 6.961935 31 C 8.186605 13.710821 10.538179 10.552611 10.467059 32 H 8.270179 5.220577 5.230756 5.577555 6.061320 33 H 5.013901 5.608291 5.499991 2.672530 3.345711 34 H 4.800344 2.563509 4.533856 2.423682 2.013210 35 H 8.154783 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148844 2.206638 3.379738 3.643065 37 H 2.425683 9.310176 7.683286 5.211548 5.106595 38 H 4.390885 11.097872 8.794790 7.143268 7.079985 39 H 6.749138 13.104898 10.456798 9.427220 9.342821 40 H 7.151170 11.748444 8.241795 9.030921 8.967419 41 H 4.957318 9.427955 5.969328 6.580664 6.544793 42 H 4.886921 6.202546 2.363209 3.300534 4.066585 43 H 3.892414 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293502 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451619 12 C 1.319613 2.207911 1.346993 6.781391 14.322421 13 C 3.587108 2.425899 1.438342 4.670014 12.104029 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231909 3.160735 2.842361 4.674783 12.092178 16 C 4.063118 3.654112 3.396053 5.639380 12.994759 17 C 4.651363 4.202181 4.342065 6.715093 13.843465 18 C 5.368927 4.391389 4.830892 6.964678 13.835117 19 C 5.450711 3.949011 4.421192 6.221379 13.019767 20 C 4.915586 3.296838 3.456065 5.081237 12.160579 21 C 5.696852 4.545129 3.752475 2.376732 9.923031 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817077 2.307937 7.765406 24 C 8.842587 7.973420 6.993913 1.340788 6.855672 25 C 10.263059 9.273007 8.353911 2.435302 5.386328 26 C 11.262441 10.426693 9.422539 3.711795 4.830815 27 C 12.581650 11.646707 10.692011 4.854124 3.507174 28 C 12.984120 11.836052 11.005009 5.055697 2.592704 29 C 12.135182 10.839558 10.111967 4.215280 3.509943 30 C 10.764614 9.521956 8.762912 2.831116 4.832038 31 C 14.388000 13.184839 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336722 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898483 4.056437 3.536954 5.833458 13.212360 35 H 6.161025 5.274991 5.830964 7.906719 14.545895 36 H 6.191657 4.684784 4.159935 2.551960 9.716439 37 H 9.197736 8.855380 7.672370 3.343985 7.697711 38 H 11.109107 10.477017 9.380201 4.067025 5.632039 39 H 13.383724 12.546746 11.541512 5.818148 3.486450 40 H 12.633586 11.194113 10.576601 4.857569 3.490832 41 H 10.165398 8.786438 8.136824 2.471236 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942300 43 H 4.007749 3.240816 2.081294 4.604671 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369633 4.596449 4.665967 3.833813 2.400972 18 C 4.742284 5.375307 5.054676 4.364681 2.801240 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246911 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617190 4.730111 5.881601 24 C 8.970545 7.606007 5.668894 4.785320 5.794919 25 C 10.326594 9.031669 6.987861 6.152008 7.068647 26 C 11.434194 9.995089 8.077313 7.282130 8.289207 27 C 12.697276 11.320835 9.319091 8.542872 9.484405 28 C 12.957617 11.764517 9.603926 8.828162 9.624665 29 C 11.998296 10.965617 8.714051 7.929047 8.602734 30 C 10.657301 9.593661 7.375378 6.555654 7.269791 31 C 14.328653 13.173491 10.977355 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428352 3.760523 2.779420 2.176666 35 H 5.494872 6.313413 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926784 6.531048 5.679835 6.846640 38 H 11.406487 9.821368 8.092115 7.322862 8.433685 39 H 13.566685 12.104896 10.185229 9.430308 10.424323 40 H 12.390062 11.512389 9.189352 8.428311 8.968110 41 H 9.951846 9.053365 6.769313 5.947126 6.518601 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511503 7.738628 8.340032 7.860842 6.699016 24 C 6.618791 7.744161 8.118005 7.472112 6.341963 25 C 7.927732 8.971381 9.227992 8.517952 7.456451 26 C 9.074239 10.162830 10.509666 9.854528 8.774649 27 C 10.300184 11.329958 11.588306 10.888423 9.860390 28 C 10.515813 11.440405 11.532804 10.750859 9.808179 29 C 9.551867 10.403692 10.384217 9.545612 8.654244 30 C 8.219933 9.124602 9.172361 8.355414 7.401285 31 C 11.876904 12.756451 12.788691 11.985802 11.092171 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002935 5.097155 6.033869 5.987219 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904198 4.898648 3.934560 2.702865 37 H 7.373203 8.607115 9.286693 8.876024 7.729505 38 H 9.132994 10.292432 10.772441 10.196177 9.070986 39 H 11.197554 12.256458 12.573006 11.906946 10.862541 40 H 9.953293 10.702940 10.545683 9.652847 8.857245 41 H 7.525260 8.352812 8.289573 7.414319 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017360 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470858 5.547500 4.963374 3.756133 2.422469 30 C 5.105434 4.162891 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944517 11.277495 33 H 4.635415 5.285581 6.666387 7.256885 8.706706 34 H 3.894499 4.639289 6.312099 6.646744 8.019773 35 H 6.067700 7.171104 9.302633 9.049693 10.103842 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493984 1.082093 2.234591 2.934250 38 H 6.195705 4.838891 2.719187 2.743832 2.166940 39 H 8.151405 6.875377 5.063055 4.654782 3.407539 40 H 6.956497 6.192484 5.909177 4.626395 3.408206 41 H 4.477776 3.773645 4.057910 2.666283 2.149701 42 H 2.690727 3.866105 6.056704 5.867439 7.059316 43 H 2.820215 3.519235 5.223521 5.417533 6.738205 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420408 13.664152 13.870037 12.863062 11.538411 33 H 9.557441 10.913755 11.474713 10.784899 9.411533 34 H 9.054553 10.335253 10.688814 9.836342 8.484091 35 H 11.390161 12.426281 12.313270 11.139772 9.978584 36 H 6.241292 7.313422 7.305263 6.220377 4.923235 37 H 2.887667 4.217662 5.257625 5.292794 4.303299 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878250 3.398026 2.148502 1.084675 42 H 8.225071 9.381016 9.523509 8.542069 7.259384 43 H 7.701651 8.964482 9.365192 8.597047 7.273626 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076919 4.921631 3.519121 0.000000 35 H 13.528581 5.488201 6.994692 4.271828 0.000000 36 H 8.621901 6.661864 5.415044 4.527349 5.884894 37 H 6.589086 10.683056 7.294741 7.066502 10.235879 38 H 4.580394 12.427805 9.278498 8.987590 11.685079 39 H 2.670579 14.555069 11.632488 11.166624 13.417426 40 H 2.673299 13.200191 11.418766 10.337358 11.238904 41 H 4.597573 10.783640 8.981114 7.902390 9.074329 42 H 10.847437 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589898 2.231010 0.000000 39 H 8.312694 4.667903 2.458134 0.000000 40 H 6.550923 6.316545 4.964169 4.306403 0.000000 41 H 4.122243 4.783354 4.303150 4.963180 2.484412 42 H 2.691286 7.031932 8.364465 10.294956 8.910077 43 H 3.393562 6.049978 7.616035 9.762989 9.160933 41 42 43 41 H 0.000000 42 H 6.560725 0.000000 43 H 6.801609 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465300357 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016981064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000002 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 934. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2694 2468. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2493 1711. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000624 -0.000000048 -0.000000117 2 9 -0.000000700 -0.000000207 0.000000298 3 9 -0.000000826 0.000000312 0.000000041 4 8 0.000000145 0.000000218 -0.000000160 5 1 0.000000161 0.000000000 -0.000000039 6 7 -0.000000399 0.000000888 -0.000000429 7 7 -0.000000704 0.000000824 -0.000000323 8 7 -0.000000374 0.000000753 -0.000000353 9 7 0.000000217 -0.000000149 0.000000040 10 7 0.000000852 -0.000000988 0.000000360 11 6 -0.000000711 0.000000911 -0.000000362 12 6 -0.000000196 0.000000778 -0.000000416 13 6 -0.000000253 0.000000605 -0.000000303 14 6 -0.000000153 0.000000268 -0.000000128 15 6 -0.000000496 0.000000094 0.000000037 16 6 -0.000000455 0.000000016 0.000000095 17 6 -0.000000720 -0.000000069 0.000000242 18 6 -0.000001056 -0.000000104 0.000000324 19 6 -0.000001116 -0.000000009 0.000000195 20 6 -0.000000837 0.000000144 0.000000084 21 6 -0.000000104 0.000000110 -0.000000051 22 6 0.000000200 -0.000000034 -0.000000015 23 6 0.000000806 -0.000000228 -0.000000050 24 6 0.000000563 -0.000000281 0.000000018 25 6 0.000000619 -0.000000428 0.000000111 26 6 0.000000995 -0.000000487 0.000000082 27 6 0.000001062 -0.000000652 0.000000136 28 6 0.000000743 -0.000000730 0.000000224 29 6 0.000000357 -0.000000630 0.000000263 30 6 0.000000304 -0.000000497 0.000000197 31 6 0.000000778 -0.000000838 0.000000385 32 1 -0.000000957 0.000000984 -0.000000355 33 1 0.000000094 0.000000729 -0.000000450 34 1 -0.000000207 -0.000000003 0.000000051 35 1 -0.000001262 -0.000000215 0.000000425 36 1 -0.000000336 0.000000112 0.000000017 37 1 0.000001086 -0.000000291 -0.000000081 38 1 0.000001209 -0.000000428 -0.000000014 39 1 0.000001309 -0.000000687 0.000000118 40 1 0.000000150 -0.000000694 0.000000368 41 1 0.000000051 -0.000000438 0.000000232 42 1 -0.000000454 0.000000677 -0.000000288 43 1 -0.000000011 0.000000711 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001309 RMS 0.000000518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000037 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 44 Trust test= 0.00D+00 RLast= 3.41D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00071 0.00154 0.00568 0.00607 0.01055 Eigenvalues --- 0.01326 0.01337 0.01515 0.01574 0.01794 Eigenvalues --- 0.01828 0.01834 0.01921 0.02019 0.02053 Eigenvalues --- 0.02062 0.02086 0.02123 0.02128 0.02164 Eigenvalues --- 0.02166 0.02169 0.02195 0.02200 0.02286 Eigenvalues --- 0.02314 0.02372 0.02447 0.02459 0.02494 Eigenvalues --- 0.02541 0.03866 0.04649 0.05369 0.05501 Eigenvalues --- 0.05736 0.06230 0.06523 0.07263 0.07316 Eigenvalues --- 0.08065 0.08335 0.09258 0.12640 0.13206 Eigenvalues --- 0.14960 0.15675 0.15843 0.15863 0.15967 Eigenvalues --- 0.15998 0.16003 0.16009 0.16015 0.16140 Eigenvalues --- 0.16247 0.16429 0.19247 0.21102 0.22038 Eigenvalues --- 0.22975 0.23096 0.23392 0.23562 0.23737 Eigenvalues --- 0.23952 0.24427 0.24668 0.24884 0.24950 Eigenvalues --- 0.25036 0.25229 0.25720 0.25895 0.26000 Eigenvalues --- 0.27028 0.29980 0.32406 0.33402 0.34348 Eigenvalues --- 0.34411 0.34902 0.35046 0.35265 0.35295 Eigenvalues --- 0.35313 0.35386 0.35444 0.35598 0.35761 Eigenvalues --- 0.35901 0.35997 0.36354 0.37382 0.40011 Eigenvalues --- 0.40642 0.41337 0.41554 0.42002 0.42358 Eigenvalues --- 0.43269 0.43758 0.44906 0.45130 0.45434 Eigenvalues --- 0.45804 0.46481 0.46663 0.46839 0.48421 Eigenvalues --- 0.49192 0.51388 0.51778 0.52243 0.53174 Eigenvalues --- 0.53634 0.54074 0.54505 0.56431 0.57666 Eigenvalues --- 0.60343 0.66300 1.26249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.29538125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08004 0.91996 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 -0.00000 -0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 0.00000 -0.00000 0.00000 2.58796 R5 1.82706 0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 -0.00000 0.00000 0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 0.00000 2.55394 R10 2.49466 -0.00000 -0.00000 0.00000 0.00000 2.49466 R11 2.54545 0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 -0.00000 -0.00000 0.00000 0.00000 2.53339 R14 2.53372 0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 -0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 -0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 0.00000 -0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R25 2.62459 0.00000 -0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 -0.00000 0.00000 0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 0.00000 0.00000 2.64454 R28 2.60667 -0.00000 -0.00000 0.00000 0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 -0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 0.00000 -0.00000 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0.07750 D59 3.13810 -0.00000 0.00000 -0.00000 0.00000 3.13810 D60 -0.05677 0.00000 -0.00000 0.00000 0.00000 -0.05677 D61 0.06503 0.00000 0.00000 -0.00000 -0.00000 0.06503 D62 -3.12984 0.00000 -0.00000 0.00000 0.00000 -3.12984 D63 -3.10546 0.00000 0.00000 -0.00000 -0.00000 -3.10546 D64 0.09118 -0.00000 -0.00000 -0.00000 -0.00000 0.09118 D65 0.09010 0.00000 0.00000 -0.00000 -0.00000 0.09010 D66 -2.99644 -0.00000 0.00000 -0.00000 -0.00000 -2.99644 D67 -0.03922 -0.00000 -0.00000 0.00000 0.00000 -0.03922 D68 3.04468 0.00000 -0.00000 0.00000 0.00000 3.04468 D69 3.04017 -0.00000 -0.00000 0.00000 0.00000 3.04017 D70 -0.04410 0.00000 0.00000 -0.00000 -0.00000 -0.04410 D71 0.07166 0.00000 0.00000 -0.00000 -0.00000 0.07166 D72 -3.13024 0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D73 -3.07123 0.00000 0.00000 -0.00000 0.00000 -3.07123 D74 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D75 0.00763 -0.00000 0.00000 -0.00000 0.00000 0.00763 D76 3.13342 -0.00000 -0.00000 0.00000 -0.00000 3.13342 D77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.123802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184297 5.327270 7.763833 2 9 0 -0.091047 7.405845 1.286569 3 9 0 2.995535 10.136961 4.854866 4 8 0 2.694555 5.903337 5.077580 5 1 0 1.744051 5.734023 5.026044 6 7 0 4.827407 6.201754 1.542022 7 7 0 4.811178 8.212072 2.581782 8 7 0 4.680980 7.209803 3.479011 9 7 0 1.876911 7.709043 8.781206 10 7 0 -0.081249 9.166749 15.977937 11 6 0 4.898788 7.555540 1.439857 12 6 0 4.681042 6.023331 2.841299 13 6 0 4.408459 7.491508 4.862920 14 6 0 2.904469 7.296051 5.174689 15 6 0 2.055712 8.087002 4.125159 16 6 0 1.302612 7.385014 3.180509 17 6 0 0.628567 8.093667 2.194387 18 6 0 0.631418 9.492788 2.165032 19 6 0 1.414026 10.162238 3.082685 20 6 0 2.129848 9.476741 4.024081 21 6 0 2.547316 7.824947 6.503932 22 6 0 2.193389 7.100949 7.629116 23 6 0 1.759427 5.486596 9.392354 24 6 0 1.643065 6.831174 9.767296 25 6 0 1.278259 7.310260 11.107853 26 6 0 1.209673 6.440073 12.204936 27 6 0 0.859436 6.913500 13.460348 28 6 0 0.573988 8.275061 13.633225 29 6 0 0.644002 9.155322 12.543758 30 6 0 0.994662 8.671406 11.293319 31 6 0 0.212727 8.767197 14.926258 32 1 0 5.026487 8.072736 0.498833 33 1 0 4.572973 5.083882 3.362221 34 1 0 1.278175 6.302157 3.151692 35 1 0 -0.021732 10.001319 1.456123 36 1 0 2.557254 8.902120 6.630345 37 1 0 1.596425 4.609768 10.005158 38 1 0 1.441227 5.386067 12.090987 39 1 0 0.809304 6.238521 14.308287 40 1 0 0.422335 10.208178 12.684346 41 1 0 1.051759 9.341838 10.442566 42 1 0 4.706670 8.519532 5.056606 43 1 0 4.980618 6.812664 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173048 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816281 5.070136 5.460453 4.139841 4.675924 7 N 6.486620 5.134139 3.488361 4.004917 4.639225 8 N 5.304437 5.255233 3.647184 2.864989 3.632738 9 N 2.608136 7.754635 4.749974 4.200709 4.244950 10 N 9.345897 14.796525 11.581477 11.712076 11.621501 11 C 7.233694 4.994433 4.684911 4.563053 5.111852 12 C 5.563235 5.205897 4.880300 2.993574 3.671883 13 C 4.248073 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568655 3.623553 2.370247 2.466499 2.538747 16 C 5.100837 2.351538 3.639048 2.780602 2.515281 17 C 6.410303 1.347248 4.105573 4.168771 3.851040 18 C 7.149094 2.376759 3.638572 5.061978 4.853005 19 C 6.773727 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861526 2.875018 2.397654 2.683533 22 C 1.778811 6.748296 4.190139 2.862826 2.974286 23 C 1.690555 8.532966 6.613823 4.434569 4.373341 24 C 2.562912 8.675259 6.073662 4.894889 4.867587 25 C 3.991945 9.916741 7.073834 6.352127 6.299991 26 C 4.680985 11.037904 8.419015 7.300148 7.233295 27 C 6.059840 12.220750 9.434403 8.640538 8.562196 28 C 6.762568 12.395069 9.294630 9.128030 9.050386 29 C 6.314600 11.416009 8.100147 8.397856 8.332552 30 C 5.005571 10.144726 6.899639 7.013362 6.961935 31 C 8.186605 13.710823 10.538179 10.552611 10.467059 32 H 8.270179 5.220576 5.230756 5.577556 6.061320 33 H 5.013900 5.608291 5.499991 2.672530 3.345711 34 H 4.800345 2.563509 4.533856 2.423682 2.013210 35 H 8.154784 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148844 2.206637 3.379738 3.643065 37 H 2.425683 9.310177 7.683286 5.211548 5.106596 38 H 4.390885 11.097874 8.794789 7.143268 7.079985 39 H 6.749138 13.104901 10.456798 9.427220 9.342821 40 H 7.151169 11.748445 8.241796 9.030921 8.967419 41 H 4.957318 9.427956 5.969328 6.580664 6.544792 42 H 4.886920 6.202545 2.363209 3.300534 4.066585 43 H 3.892413 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533246 14.293502 13.517825 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451619 12 C 1.319613 2.207911 1.346993 6.781391 14.322421 13 C 3.587108 2.425899 1.438342 4.670013 12.104029 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231909 3.160735 2.842361 4.674783 12.092179 16 C 4.063117 3.654111 3.396053 5.639381 12.994760 17 C 4.651362 4.202181 4.342065 6.715094 13.843467 18 C 5.368926 4.391389 4.830892 6.964679 13.835119 19 C 5.450711 3.949011 4.421192 6.221380 13.019768 20 C 4.915586 3.296838 3.456065 5.081237 12.160580 21 C 5.696852 4.545129 3.752475 2.376732 9.923031 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458821 7.945142 6.817076 2.307937 7.765406 24 C 8.842587 7.973420 6.993912 1.340788 6.855672 25 C 10.263058 9.273007 8.353911 2.435302 5.386328 26 C 11.262440 10.426692 9.422538 3.711795 4.830815 27 C 12.581649 11.646706 10.692010 4.854124 3.507174 28 C 12.984120 11.836052 11.005008 5.055697 2.592704 29 C 12.135182 10.839559 10.111966 4.215280 3.509943 30 C 10.764614 9.521956 8.762912 2.831116 4.832038 31 C 14.388000 13.184839 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336722 33 H 2.151163 3.232863 2.131864 6.597394 14.053037 34 H 3.898482 4.056437 3.536954 5.833459 13.212361 35 H 6.161024 5.274991 5.830964 7.906720 14.545897 36 H 6.191657 4.684784 4.159935 2.551960 9.716439 37 H 9.197736 8.855379 7.672369 3.343985 7.697711 38 H 11.109106 10.477015 9.380199 4.067024 5.632039 39 H 13.383723 12.546745 11.541511 5.818148 3.486450 40 H 12.633586 11.194114 10.576602 4.857569 3.490832 41 H 10.165399 8.786439 8.136824 2.471237 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942300 43 H 4.007749 3.240816 2.081294 4.604670 11.872319 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369632 4.596449 4.665966 3.833813 2.400972 18 C 4.742284 5.375306 5.054676 4.364681 2.801240 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502078 3.565236 2.562794 3.642659 23 C 8.796495 7.193068 5.617189 4.730111 5.881601 24 C 8.970545 7.606007 5.668893 4.785320 5.794920 25 C 10.326594 9.031668 6.987860 6.152008 7.068647 26 C 11.434193 9.995088 8.077311 7.282130 8.289208 27 C 12.697275 11.320834 9.319090 8.542872 9.484406 28 C 12.957617 11.764516 9.603925 8.828162 9.624666 29 C 11.998296 10.965617 8.714051 7.929047 8.602735 30 C 10.657301 9.593661 7.375378 6.555654 7.269792 31 C 14.328652 13.173491 10.977355 10.222663 10.978297 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196449 3.428351 3.760523 2.779420 2.176666 35 H 5.494872 6.313413 6.126337 5.450583 3.886404 36 H 5.851259 5.211024 2.922427 2.195211 2.681776 37 H 9.640931 7.926784 6.531047 5.679835 6.846641 38 H 11.406486 9.821366 8.092114 7.322861 8.433686 39 H 13.566684 12.104895 10.185227 9.430308 10.424323 40 H 12.390063 11.512389 9.189352 8.428311 8.968110 41 H 9.951847 9.053366 6.769313 5.947126 6.518602 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027764 4.295604 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511504 7.738630 8.340033 7.860843 6.699017 24 C 6.618792 7.744162 8.118007 7.472113 6.341964 25 C 7.927733 8.971382 9.227994 8.517953 7.456452 26 C 9.074240 10.162832 10.509668 9.854529 8.774650 27 C 10.300186 11.329960 11.588308 10.888424 9.860390 28 C 10.515814 11.440406 11.532805 10.750860 9.808180 29 C 9.551868 10.403693 10.384218 9.545613 8.654244 30 C 8.219934 9.124603 9.172362 8.355415 7.401286 31 C 11.876905 12.756453 12.788692 11.985803 11.092171 32 H 4.640215 4.713495 4.910132 4.908379 4.773795 33 H 4.002935 5.097154 6.033868 5.987219 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904198 4.898648 3.934560 2.702865 37 H 7.373205 8.607116 9.286694 8.876025 7.729505 38 H 9.132996 10.292434 10.772442 10.196178 9.070986 39 H 11.197555 12.256460 12.573008 11.906947 10.862541 40 H 9.953294 10.702941 10.545685 9.652848 8.857245 41 H 7.525261 8.352812 8.289574 7.414320 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017360 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470858 5.547500 4.963374 3.756133 2.422469 30 C 5.105434 4.162891 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821227 9.944517 11.277495 33 H 4.635414 5.285581 6.666387 7.256884 8.706705 34 H 3.894499 4.639290 6.312100 6.646745 8.019774 35 H 6.067700 7.171105 9.302635 9.049695 10.103844 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934250 38 H 6.195704 4.838891 2.719187 2.743831 2.166940 39 H 8.151404 6.875377 5.063055 4.654782 3.407539 40 H 6.956497 6.192484 5.909177 4.626395 3.408206 41 H 4.477777 3.773646 4.057910 2.666283 2.149701 42 H 2.690727 3.866105 6.056703 5.867438 7.059315 43 H 2.820215 3.519234 5.223520 5.417532 6.738204 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420407 13.664151 13.870037 12.863063 11.538412 33 H 9.557440 10.913754 11.474712 10.784899 9.411532 34 H 9.054554 10.335255 10.688815 9.836343 8.484092 35 H 11.390163 12.426283 12.313272 11.139774 9.978585 36 H 6.241291 7.313422 7.305263 6.220377 4.923235 37 H 2.887667 4.217662 5.257625 5.292793 4.303298 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225070 9.381015 9.523509 8.542069 7.259384 43 H 7.701649 8.964480 9.365191 8.597046 7.273626 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076920 4.921631 3.519120 0.000000 35 H 13.528583 5.488201 6.994691 4.271828 0.000000 36 H 8.621901 6.661864 5.415044 4.527349 5.884895 37 H 6.589086 10.683056 7.294740 7.066503 10.235881 38 H 4.580394 12.427804 9.278496 8.987592 11.685082 39 H 2.670579 14.555068 11.632487 11.166625 13.417429 40 H 2.673300 13.200192 11.418766 10.337358 11.238905 41 H 4.597573 10.783640 8.981114 7.902390 9.074330 42 H 10.847437 4.590774 3.833081 4.505556 6.125109 43 H 10.742804 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589898 2.231011 0.000000 39 H 8.312694 4.667903 2.458134 0.000000 40 H 6.550923 6.316544 4.964169 4.306403 0.000000 41 H 4.122243 4.783353 4.303150 4.963180 2.484412 42 H 2.691286 7.031931 8.364463 10.294954 8.910077 43 H 3.393563 6.049976 7.616032 9.762987 9.160933 41 42 43 41 H 0.000000 42 H 6.560726 0.000000 43 H 6.801609 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465213502 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016894197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3057 2907. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2543 365. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 1 cycles NFock= 1 Conv=0.77D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000000012 0.000000011 2 9 -0.000000733 -0.000000248 0.000000265 3 9 -0.000000849 0.000000309 0.000000016 4 8 0.000000099 0.000000201 -0.000000154 5 1 0.000000207 0.000000005 -0.000000051 6 7 -0.000000407 0.000000887 -0.000000416 7 7 -0.000000717 0.000000833 -0.000000308 8 7 -0.000000364 0.000000725 -0.000000337 9 7 0.000000248 -0.000000343 0.000000037 10 7 0.000000838 -0.000000978 0.000000371 11 6 -0.000000740 0.000000894 -0.000000389 12 6 -0.000000166 0.000000788 -0.000000415 13 6 -0.000000222 0.000000632 -0.000000293 14 6 -0.000000213 0.000000276 0.000000009 15 6 -0.000000410 0.000000004 0.000000121 16 6 -0.000000419 0.000000009 0.000000127 17 6 -0.000000802 -0.000000250 0.000000187 18 6 -0.000001230 -0.000000394 0.000000138 19 6 -0.000001026 0.000000837 0.000000274 20 6 -0.000000671 -0.000000153 0.000000256 21 6 -0.000000146 0.000000064 0.000000075 22 6 0.000000231 0.000000071 -0.000000076 23 6 0.000000818 -0.000000190 -0.000000164 24 6 0.000000555 -0.000000173 -0.000000052 25 6 0.000000624 -0.000000430 0.000000091 26 6 0.000000940 -0.000000481 0.000000018 27 6 0.000000988 -0.000000644 0.000000134 28 6 0.000000734 -0.000000706 0.000000253 29 6 0.000000427 -0.000000640 0.000000274 30 6 0.000000376 -0.000000525 0.000000227 31 6 0.000000809 -0.000000878 0.000000298 32 1 -0.000000965 0.000000992 -0.000000362 33 1 0.000000103 0.000000740 -0.000000455 34 1 -0.000000209 -0.000000001 0.000000045 35 1 -0.000001305 -0.000000153 0.000000377 36 1 -0.000000325 0.000000031 -0.000000005 37 1 0.000001095 -0.000000234 -0.000000121 38 1 0.000001164 -0.000000412 -0.000000008 39 1 0.000001271 -0.000000689 0.000000101 40 1 0.000000189 -0.000000704 0.000000373 41 1 0.000000086 -0.000000444 0.000000266 42 1 -0.000000456 0.000000658 -0.000000300 43 1 -0.000000017 0.000000727 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001305 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000072 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 45 DE= -2.41D-11 DEPred=-1.12D-12 R= 2.14D+01 Trust test= 2.14D+01 RLast= 3.25D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00013 0.00374 0.00565 0.00653 0.01069 Eigenvalues --- 0.01334 0.01342 0.01528 0.01587 0.01794 Eigenvalues --- 0.01829 0.01883 0.01939 0.02021 0.02058 Eigenvalues --- 0.02062 0.02096 0.02123 0.02128 0.02166 Eigenvalues --- 0.02167 0.02177 0.02196 0.02201 0.02302 Eigenvalues --- 0.02307 0.02372 0.02454 0.02458 0.02498 Eigenvalues --- 0.02543 0.03882 0.04663 0.05381 0.05507 Eigenvalues --- 0.05734 0.06245 0.06561 0.07203 0.07329 Eigenvalues --- 0.08091 0.08336 0.09289 0.12678 0.13370 Eigenvalues --- 0.14949 0.15648 0.15848 0.15894 0.15968 Eigenvalues --- 0.15998 0.16004 0.16009 0.16022 0.16138 Eigenvalues --- 0.16254 0.16460 0.19096 0.21098 0.22041 Eigenvalues --- 0.22984 0.23078 0.23397 0.23651 0.23736 Eigenvalues --- 0.23955 0.24444 0.24736 0.24871 0.24943 Eigenvalues --- 0.25035 0.25230 0.25770 0.25903 0.26043 Eigenvalues --- 0.27020 0.30043 0.32505 0.33441 0.34348 Eigenvalues --- 0.34465 0.34913 0.35064 0.35264 0.35297 Eigenvalues --- 0.35315 0.35384 0.35447 0.35604 0.35755 Eigenvalues --- 0.35925 0.36000 0.36431 0.37541 0.39995 Eigenvalues --- 0.40676 0.41350 0.41558 0.42016 0.42356 Eigenvalues --- 0.43277 0.43779 0.44903 0.45317 0.45501 Eigenvalues --- 0.45787 0.46492 0.46684 0.46863 0.48416 Eigenvalues --- 0.49349 0.51384 0.51791 0.52247 0.53218 Eigenvalues --- 0.53649 0.54045 0.54364 0.56413 0.57954 Eigenvalues --- 0.60442 0.66595 1.26260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.79114596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57040 0.42960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 -0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 -0.00000 0.00000 0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 -0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 -0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 -0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 -0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 -0.00000 0.00000 0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 -0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 -0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 -0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 -0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 -0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 -0.00000 0.00000 0.00000 2.05951 R30 2.58315 0.00000 -0.00000 0.00000 0.00000 2.58315 R31 2.61539 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.574137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184302 5.327269 7.763834 2 9 0 -0.091062 7.405844 1.286589 3 9 0 2.995545 10.136958 4.854865 4 8 0 2.694566 5.903335 5.077582 5 1 0 1.744063 5.734020 5.026046 6 7 0 4.827401 6.201756 1.542013 7 7 0 4.811175 8.212074 2.581775 8 7 0 4.680983 7.209803 3.479005 9 7 0 1.876921 7.709042 8.781206 10 7 0 -0.081265 9.166753 15.977929 11 6 0 4.898780 7.555543 1.439849 12 6 0 4.681043 6.023333 2.841291 13 6 0 4.408468 7.491507 4.862914 14 6 0 2.904480 7.296049 5.174690 15 6 0 2.055717 8.087000 4.125164 16 6 0 1.302610 7.385012 3.180520 17 6 0 0.628559 8.093666 2.194402 18 6 0 0.631410 9.492787 2.165048 19 6 0 1.414024 10.162237 3.082695 20 6 0 2.129852 9.476739 4.024086 21 6 0 2.547330 7.824945 6.503934 22 6 0 2.193400 7.100948 7.629117 23 6 0 1.759428 5.486595 9.392353 24 6 0 1.643069 6.831173 9.767295 25 6 0 1.278259 7.310261 11.107851 26 6 0 1.209664 6.440073 12.204934 27 6 0 0.859423 6.913501 13.460344 28 6 0 0.573980 8.275063 13.633220 29 6 0 0.644003 9.155325 12.543754 30 6 0 0.994667 8.671407 11.293317 31 6 0 0.212714 8.767199 14.926251 32 1 0 5.026473 8.072739 0.498825 33 1 0 4.572978 5.083882 3.362213 34 1 0 1.278173 6.302155 3.151702 35 1 0 -0.021745 10.001317 1.456143 36 1 0 2.557271 8.902118 6.630347 37 1 0 1.596421 4.609768 10.005157 38 1 0 1.441214 5.386067 12.090985 39 1 0 0.809285 6.238522 14.308283 40 1 0 0.422339 10.208181 12.684342 41 1 0 1.051771 9.341839 10.442564 42 1 0 4.706680 8.519532 5.056600 43 1 0 4.980630 6.812663 5.499963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173036 0.000000 3 F 5.679202 5.451488 0.000000 4 O 2.794311 4.938510 4.250148 0.000000 5 H 2.802631 4.488453 4.580544 0.966840 0.000000 6 N 6.816286 5.070142 5.460449 4.139841 4.675921 7 N 6.486624 5.134144 3.488356 4.004917 4.639222 8 N 5.304443 5.255238 3.647181 2.864989 3.632737 9 N 2.608136 7.754622 4.749974 4.200709 4.244950 10 N 9.345897 14.796498 11.581477 11.712075 11.621499 11 C 7.233698 4.994439 4.684906 4.563053 5.111848 12 C 5.563241 5.205903 4.880297 2.993574 3.671881 13 C 4.248079 5.748322 2.999138 2.346451 3.196002 14 C 3.331429 4.909445 2.860306 1.411788 1.951563 15 C 4.568650 3.623553 2.370247 2.466499 2.538746 16 C 5.100829 2.351538 3.639048 2.780603 2.515278 17 C 6.410293 1.347248 4.105574 4.168772 3.851037 18 C 7.149085 2.376760 3.638572 5.061979 4.853003 19 C 6.773722 3.617870 2.375381 4.874178 4.847128 20 C 5.586304 4.088393 1.369492 3.768020 3.893675 21 C 2.820908 5.861522 2.875018 2.397654 2.683535 22 C 1.778811 6.748287 4.190139 2.862827 2.974286 23 C 1.690555 8.532950 6.613823 4.434569 4.373339 24 C 2.562912 8.675242 6.073662 4.894890 4.867586 25 C 3.991945 9.916721 7.073833 6.352127 6.299989 26 C 4.680985 11.037882 8.419016 7.300149 7.233293 27 C 6.059840 12.220726 9.434403 8.640538 8.562194 28 C 6.762568 12.395044 9.294630 9.128030 9.050384 29 C 6.314600 11.415987 8.100146 8.397855 8.332551 30 C 5.005571 10.144705 6.899638 7.013362 6.961934 31 C 8.186605 13.710797 10.538178 10.552611 10.467057 32 H 8.270182 5.220583 5.230751 5.577555 6.061316 33 H 5.013908 5.608296 5.499989 2.672531 3.345710 34 H 4.800337 2.563509 4.533856 2.423683 2.013205 35 H 8.154774 2.601929 4.546840 6.106278 5.837132 36 H 3.768746 6.148842 2.206638 3.379738 3.643067 37 H 2.425683 9.310159 7.683286 5.211548 5.106592 38 H 4.390885 11.097853 8.794791 7.143268 7.079983 39 H 6.749138 13.104875 10.456799 9.427220 9.342818 40 H 7.151169 11.748423 8.241794 9.030920 8.967418 41 H 4.957318 9.427938 5.969326 6.580663 6.544792 42 H 4.886926 6.202548 2.363207 3.300534 4.066585 43 H 3.892423 6.620154 3.925259 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961354 6.877196 6.018750 0.000000 10 N 15.533251 14.293506 13.517832 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451622 12 C 1.319613 2.207911 1.346993 6.781394 14.322427 13 C 3.587108 2.425899 1.438342 4.670018 12.104037 14 C 4.253404 3.346310 2.457387 3.772718 11.363282 15 C 4.231908 3.160734 2.842362 4.674778 12.092170 16 C 4.063121 3.654114 3.396056 5.639372 12.994744 17 C 4.651367 4.202185 4.342069 6.715082 13.843445 18 C 5.368929 4.391391 4.830894 6.964667 13.835096 19 C 5.450711 3.949011 4.421193 6.221372 13.019752 20 C 4.915585 3.296836 3.456065 5.081232 12.160571 21 C 5.696852 4.545128 3.752475 2.376731 9.923031 22 C 6.693231 5.793358 4.839768 1.340615 8.896309 23 C 8.458827 7.945147 6.817083 2.307937 7.765405 24 C 8.842590 7.973423 6.993918 1.340788 6.855672 25 C 10.263062 9.273011 8.353917 2.435302 5.386328 26 C 11.262446 10.426698 9.422546 3.711795 4.830815 27 C 12.581655 11.646712 10.692019 4.854124 3.507174 28 C 12.984124 11.836056 11.005015 5.055697 2.592704 29 C 12.135184 10.839560 10.111970 4.215280 3.509943 30 C 10.764615 9.521957 8.762915 2.831116 4.832038 31 C 14.388004 13.184843 12.386701 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336723 33 H 2.151163 3.232863 2.131864 6.597399 14.053046 34 H 3.898487 4.056440 3.536958 5.833451 13.212346 35 H 6.161027 5.274993 5.830967 7.906707 14.545869 36 H 6.191655 4.684781 4.159933 2.551960 9.716439 37 H 9.197742 8.855385 7.672377 3.343985 7.697711 38 H 11.109114 10.477023 9.380209 4.067025 5.632039 39 H 13.383731 12.546753 11.541521 5.818148 3.486450 40 H 12.633586 11.194113 10.576604 4.857569 3.490832 41 H 10.165398 8.786438 8.136825 2.471236 5.652848 42 H 4.211767 2.496038 2.050575 4.747327 11.942308 43 H 4.007749 3.240816 2.081294 4.604679 11.872333 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536597 1.564451 0.000000 16 C 3.998932 3.658286 3.533856 2.559416 1.397250 17 C 4.369636 4.596453 4.665968 3.833813 2.400972 18 C 4.742286 5.375309 5.054677 4.364682 2.801239 19 C 4.651594 5.278468 4.389610 3.848758 2.409382 20 C 4.246910 4.453493 3.136378 2.584444 1.395381 21 C 5.589888 4.605810 2.503589 1.474509 2.443133 22 C 6.769991 5.502081 3.565240 2.562794 3.642655 23 C 8.796499 7.193075 5.617197 4.730111 5.881595 24 C 8.970548 7.606012 5.668900 4.785320 5.794913 25 C 10.326597 9.031674 6.987867 6.152008 7.068640 26 C 11.434198 9.995096 8.077321 7.282131 8.289200 27 C 12.697280 11.320842 9.319099 8.542873 9.484398 28 C 12.957619 11.764522 9.603933 8.828162 9.624658 29 C 11.998297 10.965621 8.714057 7.929046 8.602726 30 C 10.657301 9.593665 7.375383 6.555653 7.269784 31 C 14.328655 13.173497 10.977363 10.222663 10.978288 32 H 1.081353 3.131539 4.445789 5.193247 4.687850 33 H 3.148132 1.079632 2.841799 3.310987 3.992169 34 H 4.196454 3.428356 3.760525 2.779421 2.176666 35 H 5.494875 6.313416 6.126338 5.450584 3.886404 36 H 5.851256 5.211023 2.922426 2.195211 2.681775 37 H 9.640937 7.926792 6.531055 5.679836 6.846634 38 H 11.406493 9.821376 8.092124 7.322863 8.433679 39 H 13.566691 12.104904 10.185238 9.430309 10.424316 40 H 12.390062 11.512392 9.189356 8.428310 8.968102 41 H 9.951845 9.053367 6.769316 5.947124 6.518594 42 H 3.747941 3.337553 1.087787 2.181463 2.842932 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781180 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576024 4.725035 5.027761 4.295602 3.008714 22 C 4.545790 5.741980 6.165773 5.536142 4.317948 23 C 6.511493 7.738616 8.340020 7.860834 6.699011 24 C 6.618781 7.744148 8.117993 7.472103 6.341958 25 C 7.927721 8.971366 9.227977 8.517942 7.456445 26 C 9.074227 10.162814 10.509650 9.854517 8.774643 27 C 10.300171 11.329940 11.588288 10.888410 9.860383 28 C 10.515799 11.440386 11.532785 10.750846 9.808171 29 C 9.551854 10.403674 10.384198 9.545598 8.654236 30 C 8.219921 9.124586 9.172345 8.355402 7.401278 31 C 11.876890 12.756432 12.788670 11.985788 11.092163 32 H 4.640217 4.713499 4.910134 4.908378 4.773793 33 H 4.002938 5.097158 6.033871 5.987220 5.069924 34 H 1.083516 2.132588 3.401752 3.863088 3.400647 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972039 4.904196 4.898646 3.934559 2.702864 37 H 7.373193 8.607101 9.286680 8.876016 7.729500 38 H 9.132983 10.292417 10.772426 10.196167 9.070980 39 H 11.197540 12.256440 12.572988 11.906934 10.862534 40 H 9.953280 10.702922 10.545665 9.652832 8.857236 41 H 7.525249 8.352797 8.289557 7.414307 6.509786 42 H 4.049012 5.000461 5.090788 4.175687 2.936388 43 H 4.385799 5.613219 6.100856 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017360 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470857 5.547500 4.963373 3.756133 2.422469 30 C 5.105433 4.162891 3.787024 2.477020 1.402691 31 C 8.790546 7.742589 6.616549 5.692885 4.223534 32 H 6.501453 7.733806 9.821231 9.944519 11.277496 33 H 4.635416 5.285585 6.666395 7.256891 8.706712 34 H 3.894497 4.639284 6.312089 6.646735 8.019762 35 H 6.067696 7.171096 9.302619 9.049678 10.103824 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934250 38 H 6.195705 4.838891 2.719187 2.743832 2.166940 39 H 8.151405 6.875377 5.063055 4.654782 3.407539 40 H 6.956497 6.192484 5.909177 4.626394 3.408206 41 H 4.477776 3.773645 4.057909 2.666283 2.149701 42 H 2.690728 3.866109 6.056711 5.867445 7.059323 43 H 2.820216 3.519241 5.223533 5.417544 6.738217 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420411 13.664155 13.870039 12.863062 11.538410 33 H 9.557449 10.913764 11.474720 10.784905 9.411538 34 H 9.054541 10.335241 10.688801 9.836330 8.484080 35 H 11.390142 12.426259 12.313247 11.139751 9.978564 36 H 6.241292 7.313422 7.305263 6.220377 4.923235 37 H 2.887666 4.217662 5.257625 5.292793 4.303298 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225080 9.381025 9.523517 8.542075 7.259389 43 H 7.701665 8.964496 9.365204 8.597057 7.273636 31 32 33 34 35 31 C 0.000000 32 H 15.225150 0.000000 33 H 12.895957 4.163883 0.000000 34 H 12.076906 4.921634 3.519126 0.000000 35 H 13.528556 5.488204 6.994694 4.271827 0.000000 36 H 8.621901 6.661861 5.415044 4.527347 5.884892 37 H 6.589086 10.683060 7.294750 7.066491 10.235863 38 H 4.580394 12.427810 9.278508 8.987579 11.685061 39 H 2.670579 14.555073 11.632498 11.166611 13.417404 40 H 2.673299 13.200189 11.418771 10.337346 11.238881 41 H 4.597573 10.783637 8.981117 7.902380 9.074310 42 H 10.847445 4.590774 3.833081 4.505558 6.125111 43 H 10.742818 5.157643 2.779359 4.413971 7.179398 36 37 38 39 40 36 H 0.000000 37 H 5.544081 0.000000 38 H 6.589898 2.231011 0.000000 39 H 8.312694 4.667903 2.458134 0.000000 40 H 6.550922 6.316544 4.964169 4.306403 0.000000 41 H 4.122242 4.783353 4.303149 4.963180 2.484411 42 H 2.691284 7.031939 8.364474 10.294966 8.910081 43 H 3.393562 6.049990 7.616049 9.763004 9.160942 41 42 43 41 H 0.000000 42 H 6.560728 0.000000 43 H 6.801616 1.784663 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): 0.3397138 0.0578700 0.0550343 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 2815.7467002264 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7018683013 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000006 -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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3250. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2320 24. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3250. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3373 2676. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000648 -0.000000052 -0.000000162 2 9 -0.000000658 -0.000000181 0.000000317 3 9 -0.000000910 0.000000259 -0.000000022 4 8 0.000000226 0.000000161 -0.000000173 5 1 0.000000105 0.000000009 -0.000000041 6 7 -0.000000363 0.000000889 -0.000000435 7 7 -0.000000695 0.000000848 -0.000000337 8 7 -0.000000390 0.000000727 -0.000000384 9 7 0.000000229 -0.000000123 -0.000000011 10 7 0.000000861 -0.000001000 0.000000353 11 6 -0.000000747 0.000000919 -0.000000329 12 6 -0.000000196 0.000000782 -0.000000403 13 6 -0.000000282 0.000000590 -0.000000288 14 6 -0.000000156 0.000000399 -0.000000174 15 6 -0.000000515 0.000000026 0.000000057 16 6 -0.000000471 0.000000037 0.000000090 17 6 -0.000000724 -0.000000015 0.000000235 18 6 -0.000000985 -0.000000055 0.000000383 19 6 -0.000001150 -0.000000257 0.000000193 20 6 -0.000000790 0.000000335 0.000000060 21 6 -0.000000102 0.000000064 -0.000000091 22 6 0.000000173 0.000000013 -0.000000006 23 6 0.000000796 -0.000000249 -0.000000051 24 6 0.000000530 -0.000000286 0.000000116 25 6 0.000000619 -0.000000409 0.000000101 26 6 0.000000959 -0.000000488 0.000000075 27 6 0.000001027 -0.000000641 0.000000132 28 6 0.000000760 -0.000000748 0.000000199 29 6 0.000000389 -0.000000624 0.000000275 30 6 0.000000333 -0.000000500 0.000000196 31 6 0.000000759 -0.000000808 0.000000434 32 1 -0.000000953 0.000000977 -0.000000356 33 1 0.000000087 0.000000716 -0.000000441 34 1 -0.000000209 -0.000000010 0.000000045 35 1 -0.000001255 -0.000000224 0.000000441 36 1 -0.000000326 0.000000135 0.000000029 37 1 0.000001090 -0.000000336 -0.000000039 38 1 0.000001200 -0.000000460 -0.000000024 39 1 0.000001293 -0.000000698 0.000000125 40 1 0.000000169 -0.000000684 0.000000376 41 1 0.000000072 -0.000000426 0.000000226 42 1 -0.000000454 0.000000688 -0.000000284 43 1 0.000000006 0.000000701 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000033 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 46 DE= -4.27D-11 DEPred=-6.57D-12 R= 6.50D+00 Trust test= 6.50D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00029 0.00207 0.00571 0.00616 0.01044 Eigenvalues --- 0.01274 0.01343 0.01501 0.01577 0.01794 Eigenvalues --- 0.01827 0.01853 0.01878 0.02019 0.02053 Eigenvalues --- 0.02062 0.02086 0.02123 0.02128 0.02165 Eigenvalues --- 0.02166 0.02169 0.02195 0.02201 0.02295 Eigenvalues --- 0.02306 0.02373 0.02448 0.02463 0.02483 Eigenvalues --- 0.02543 0.03885 0.04652 0.05360 0.05508 Eigenvalues --- 0.05731 0.06149 0.06525 0.07259 0.07308 Eigenvalues --- 0.08059 0.08336 0.09208 0.12643 0.13193 Eigenvalues --- 0.14909 0.15593 0.15823 0.15888 0.15966 Eigenvalues --- 0.16000 0.16004 0.16010 0.16018 0.16140 Eigenvalues --- 0.16250 0.16425 0.19380 0.20919 0.22040 Eigenvalues --- 0.22970 0.23095 0.23329 0.23516 0.23742 Eigenvalues --- 0.23953 0.24422 0.24642 0.24887 0.24963 Eigenvalues --- 0.25040 0.25245 0.25714 0.25909 0.25977 Eigenvalues --- 0.26984 0.30007 0.32362 0.33421 0.34321 Eigenvalues --- 0.34381 0.34913 0.35046 0.35265 0.35294 Eigenvalues --- 0.35315 0.35385 0.35446 0.35591 0.35753 Eigenvalues --- 0.35908 0.36000 0.36287 0.37262 0.40106 Eigenvalues --- 0.40666 0.41317 0.41576 0.42016 0.42357 Eigenvalues --- 0.43223 0.43823 0.44864 0.45135 0.45468 Eigenvalues --- 0.45789 0.46478 0.46606 0.46835 0.48398 Eigenvalues --- 0.49198 0.51371 0.51768 0.52248 0.53194 Eigenvalues --- 0.53755 0.54084 0.54651 0.56434 0.58088 Eigenvalues --- 0.60244 0.66268 1.26305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.31464247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88657 0.11343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 -0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 -0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 -0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 -0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 -0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 -0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 -0.00000 -0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 0.00000 0.00000 -0.00000 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0.07750 D59 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D60 -0.05677 -0.00000 0.00000 0.00000 0.00000 -0.05677 D61 0.06503 -0.00000 -0.00000 -0.00000 -0.00000 0.06503 D62 -3.12984 0.00000 -0.00000 0.00000 0.00000 -3.12984 D63 -3.10546 0.00000 0.00000 0.00000 0.00000 -3.10546 D64 0.09118 0.00000 -0.00000 -0.00000 -0.00000 0.09118 D65 0.09010 0.00000 -0.00000 -0.00000 -0.00000 0.09010 D66 -2.99644 0.00000 -0.00000 -0.00000 -0.00000 -2.99645 D67 -0.03922 0.00000 0.00000 0.00000 0.00000 -0.03922 D68 3.04468 0.00000 0.00000 0.00000 0.00000 3.04468 D69 3.04017 -0.00000 -0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 -0.00000 -0.00000 -0.00000 -0.00000 -0.04410 D71 0.07166 -0.00000 -0.00000 -0.00001 -0.00001 0.07165 D72 -3.13024 -0.00000 -0.00000 -0.00001 -0.00001 -3.13024 D73 -3.07123 0.00000 0.00000 -0.00000 -0.00000 -3.07123 D74 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D75 0.00763 0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13342 0.00000 0.00000 0.00000 0.00000 3.13342 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.462692D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184293 5.327271 7.763833 2 9 0 -0.091032 7.405842 1.286551 3 9 0 2.995522 10.136963 4.854867 4 8 0 2.694547 5.903339 5.077580 5 1 0 1.744044 5.734024 5.026042 6 7 0 4.827412 6.201753 1.542029 7 7 0 4.811179 8.212072 2.581788 8 7 0 4.680978 7.209804 3.479018 9 7 0 1.876903 7.709043 8.781206 10 7 0 -0.081234 9.166747 15.977943 11 6 0 4.898794 7.555539 1.439864 12 6 0 4.681042 6.023332 2.841307 13 6 0 4.408451 7.491510 4.862924 14 6 0 2.904460 7.296053 5.174688 15 6 0 2.055707 8.087002 4.125154 16 6 0 1.302615 7.385013 3.180500 17 6 0 0.628574 8.093665 2.194373 18 6 0 0.631424 9.492786 2.165018 19 6 0 1.414024 10.162238 3.082675 20 6 0 2.129841 9.476742 4.024076 21 6 0 2.547304 7.824949 6.503931 22 6 0 2.193380 7.100951 7.629115 23 6 0 1.759427 5.486596 9.392354 24 6 0 1.643062 6.831174 9.767296 25 6 0 1.278259 7.310260 11.107855 26 6 0 1.209673 6.440072 12.204938 27 6 0 0.859440 6.913498 13.460351 28 6 0 0.573996 8.275059 13.633229 29 6 0 0.644009 9.155321 12.543763 30 6 0 0.994665 8.671406 11.293323 31 6 0 0.212738 8.767195 14.926263 32 1 0 5.026496 8.072734 0.498839 33 1 0 4.572971 5.083883 3.362229 34 1 0 1.278180 6.302156 3.151682 35 1 0 -0.021721 10.001316 1.456103 36 1 0 2.557238 8.902122 6.630344 37 1 0 1.596430 4.609768 10.005159 38 1 0 1.441225 5.386065 12.090987 39 1 0 0.809309 6.238518 14.308289 40 1 0 0.422344 10.208178 12.684353 41 1 0 1.051762 9.341838 10.442570 42 1 0 4.706661 8.519535 5.056611 43 1 0 4.980608 6.812667 5.499980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173057 0.000000 3 F 5.679200 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802635 4.488460 4.580543 0.966840 0.000000 6 N 6.816277 5.070127 5.460457 4.139841 4.675925 7 N 6.486617 5.134133 3.488367 4.004917 4.639226 8 N 5.304433 5.255228 3.647189 2.864989 3.632739 9 N 2.608136 7.754647 4.749973 4.200709 4.244951 10 N 9.345897 14.796550 11.581476 11.712075 11.621504 11 C 7.233690 4.994425 4.684916 4.563053 5.111853 12 C 5.563229 5.205890 4.880304 2.993573 3.671883 13 C 4.248068 5.748316 2.999142 2.346451 3.196002 14 C 3.331428 4.909444 2.860306 1.411788 1.951563 15 C 4.568658 3.623553 2.370247 2.466499 2.538748 16 C 5.100843 2.351538 3.639048 2.780602 2.515283 17 C 6.410310 1.347248 4.105573 4.168771 3.851042 18 C 7.149101 2.376759 3.638572 5.061978 4.853007 19 C 6.773732 3.617869 2.375381 4.874177 4.847129 20 C 5.586310 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861529 2.875017 2.397653 2.683533 22 C 1.778811 6.748305 4.190138 2.862826 2.974286 23 C 1.690555 8.532980 6.613822 4.434569 4.373344 24 C 2.562912 8.675274 6.073661 4.894889 4.867589 25 C 3.991945 9.916759 7.073832 6.352126 6.299993 26 C 4.680985 11.037922 8.419014 7.300148 7.233298 27 C 6.059840 12.220770 9.434402 8.640537 8.562198 28 C 6.762568 12.395091 9.294629 9.128030 9.050389 29 C 6.314600 11.416032 8.100146 8.397856 8.332555 30 C 5.005572 10.144746 6.899638 7.013362 6.961938 31 C 8.186606 13.710847 10.538177 10.552611 10.467062 32 H 8.270176 5.220568 5.230762 5.577555 6.061322 33 H 5.013894 5.608285 5.499994 2.672529 3.345711 34 H 4.800352 2.563509 4.533856 2.423682 2.013213 35 H 8.154793 2.601929 4.546840 6.106277 5.837137 36 H 3.768746 6.148847 2.206636 3.379738 3.643064 37 H 2.425683 9.310193 7.683284 5.211547 5.106599 38 H 4.390885 11.097889 8.794788 7.143267 7.079987 39 H 6.749138 13.104920 10.456796 9.427219 9.342823 40 H 7.151170 11.748469 8.241794 9.030921 8.967422 41 H 4.957319 9.427977 5.969326 6.580664 6.544796 42 H 4.886916 6.202542 2.363212 3.300534 4.066585 43 H 3.892404 6.620149 3.925262 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961350 6.877194 6.018744 0.000000 10 N 15.533242 14.293498 13.517819 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940446 15.451616 12 C 1.319613 2.207911 1.346993 6.781388 14.322415 13 C 3.587108 2.425898 1.438342 4.670009 12.104021 14 C 4.253404 3.346311 2.457388 3.772718 11.363282 15 C 4.231908 3.160735 2.842361 4.674788 12.092187 16 C 4.063113 3.654108 3.396049 5.639389 12.994775 17 C 4.651357 4.202177 4.342062 6.715104 13.843487 18 C 5.368923 4.391386 4.830889 6.964689 13.835140 19 C 5.450710 3.949012 4.421192 6.221388 13.019782 20 C 4.915587 3.296840 3.456067 5.081242 12.160588 21 C 5.696852 4.545129 3.752475 2.376732 9.923031 22 C 6.693227 5.793356 4.839762 1.340615 8.896310 23 C 8.458816 7.945138 6.817071 2.307937 7.765406 24 C 8.842583 7.973417 6.993908 1.340788 6.855672 25 C 10.263054 9.273004 8.353906 2.435302 5.386328 26 C 11.262435 10.426689 9.422533 3.711795 4.830815 27 C 12.581644 11.646702 10.692004 4.854124 3.507174 28 C 12.984116 11.836049 11.005003 5.055697 2.592704 29 C 12.135179 10.839556 10.111961 4.215280 3.509944 30 C 10.764611 9.521954 8.762907 2.831116 4.832038 31 C 14.387996 13.184836 12.386689 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336720 33 H 2.151163 3.232863 2.131864 6.597390 14.053030 34 H 3.898475 4.056432 3.536949 5.833467 13.212375 35 H 6.161019 5.274986 5.830961 7.906732 14.545924 36 H 6.191658 4.684786 4.159936 2.551960 9.716439 37 H 9.197729 8.855374 7.672363 3.343985 7.697711 38 H 11.109100 10.477011 9.380194 4.067025 5.632039 39 H 13.383717 12.546741 11.541505 5.818148 3.486450 40 H 12.633583 11.194111 10.576597 4.857568 3.490832 41 H 10.165397 8.786438 8.136820 2.471236 5.652848 42 H 4.211767 2.496038 2.050575 4.747319 11.942292 43 H 4.007750 3.240815 2.081294 4.604663 11.872306 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577622 2.536596 1.564450 0.000000 16 C 3.998924 3.658278 3.533852 2.559416 1.397250 17 C 4.369627 4.596444 4.665964 3.833813 2.400972 18 C 4.742280 5.375303 5.054674 4.364681 2.801240 19 C 4.651594 5.278466 4.389608 3.848757 2.409382 20 C 4.246913 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605809 2.503588 1.474509 2.443137 22 C 6.769988 5.502075 3.565233 2.562793 3.642663 23 C 8.796491 7.193062 5.617183 4.730110 5.881606 24 C 8.970542 7.606002 5.668887 4.785320 5.794925 25 C 10.326591 9.031663 6.987854 6.152007 7.068654 26 C 11.434190 9.995082 8.077305 7.282130 8.289213 27 C 12.697271 11.320828 9.319083 8.542872 9.484412 28 C 12.957614 11.764510 9.603918 8.828162 9.624673 29 C 11.998295 10.965612 8.714044 7.929047 8.602742 30 C 10.657299 9.593656 7.375372 6.555654 7.269799 31 C 14.328649 13.173485 10.977348 10.222663 10.978304 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992167 34 H 4.196443 3.428345 3.760520 2.779419 2.176665 35 H 5.494866 6.313409 6.126335 5.450583 3.886404 36 H 5.851260 5.211025 2.922428 2.195212 2.681777 37 H 9.640926 7.926776 6.531040 5.679835 6.846646 38 H 11.406481 9.821360 8.092108 7.322861 8.433691 39 H 13.566680 12.104888 10.185221 9.430308 10.424329 40 H 12.390062 11.512385 9.189346 8.428311 8.968118 41 H 9.951846 9.053362 6.769307 5.947126 6.518609 42 H 3.747941 3.337553 1.087787 2.181463 2.842930 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576030 4.725042 5.027767 4.295606 3.008717 22 C 4.545803 5.741996 6.165788 5.536153 4.317954 23 C 6.511513 7.738641 8.340044 7.860851 6.699021 24 C 6.618802 7.744174 8.118019 7.472122 6.341969 25 C 7.927745 8.971397 9.228008 8.517964 7.456457 26 C 9.074251 10.162846 10.509682 9.854539 8.774655 27 C 10.300197 11.329976 11.588324 10.888435 9.860397 28 C 10.515827 11.440424 11.532824 10.750873 9.808186 29 C 9.551882 10.403712 10.384237 9.545626 8.654252 30 C 8.219947 9.124620 9.172380 8.355428 7.401293 31 C 11.876919 12.756472 12.788712 11.985817 11.092179 32 H 4.640210 4.713490 4.910128 4.908379 4.773797 33 H 4.002931 5.097150 6.033866 5.987218 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972043 4.904200 4.898650 3.934562 2.702866 37 H 7.373214 8.607129 9.286706 8.876034 7.729510 38 H 9.133005 10.292447 10.772455 10.196187 9.070991 39 H 11.197567 12.256476 12.573024 11.906958 10.862547 40 H 9.953309 10.702961 10.545705 9.652862 8.857253 41 H 7.525274 8.352830 8.289592 7.414333 6.509802 42 H 4.049008 5.000456 5.090784 4.175685 2.936388 43 H 4.385796 5.613216 6.100853 5.457426 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017360 4.726795 3.020260 2.506568 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470857 5.547500 4.963374 3.756133 2.422470 30 C 5.105434 4.162892 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501455 7.733805 9.821224 9.944516 11.277493 33 H 4.635413 5.285577 6.666379 7.256878 8.706698 34 H 3.894502 4.639296 6.312109 6.646755 8.019785 35 H 6.067704 7.171113 9.302648 9.049709 10.103862 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934250 38 H 6.195705 4.838891 2.719187 2.743832 2.166940 39 H 8.151405 6.875377 5.063055 4.654782 3.407539 40 H 6.956497 6.192484 5.909178 4.626395 3.408206 41 H 4.477776 3.773645 4.057910 2.666283 2.149701 42 H 2.690727 3.866102 6.056697 5.867432 7.059309 43 H 2.820213 3.519228 5.223509 5.417522 6.738193 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420405 13.664149 13.870036 12.863062 11.538411 33 H 9.557432 10.913746 11.474705 10.784893 9.411526 34 H 9.054565 10.335266 10.688828 9.836356 8.484105 35 H 11.390181 12.426304 12.313295 11.139798 9.978607 36 H 6.241292 7.313422 7.305263 6.220377 4.923235 37 H 2.887666 4.217662 5.257625 5.292794 4.303299 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225064 9.381008 9.523501 8.542061 7.259377 43 H 7.701639 8.964469 9.365179 8.597035 7.273615 31 32 33 34 35 31 C 0.000000 32 H 15.225147 0.000000 33 H 12.895941 4.163883 0.000000 34 H 12.076934 4.921625 3.519115 0.000000 35 H 13.528608 5.488195 6.994688 4.271828 0.000000 36 H 8.621901 6.661866 5.415044 4.527350 5.884898 37 H 6.589086 10.683052 7.294731 7.066513 10.235896 38 H 4.580394 12.427801 9.278489 8.987601 11.685097 39 H 2.670579 14.555065 11.632478 11.166636 13.417449 40 H 2.673300 13.200192 11.418760 10.337372 11.238931 41 H 4.597573 10.783641 8.981109 7.902403 9.074352 42 H 10.847429 4.590774 3.833081 4.505553 6.125106 43 H 10.742792 5.157643 2.779360 4.413966 7.179395 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589899 2.231009 0.000000 39 H 8.312695 4.667902 2.458134 0.000000 40 H 6.550922 6.316545 4.964169 4.306403 0.000000 41 H 4.122242 4.783354 4.303150 4.963180 2.484412 42 H 2.691287 7.031924 8.364458 10.294947 8.910069 43 H 3.393562 6.049965 7.616023 9.762976 9.160921 41 42 43 41 H 0.000000 42 H 6.560719 0.000000 43 H 6.801598 1.784663 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): 0.3397149 0.0578699 0.0550342 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 2815.7464057292 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7015737923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000006 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3200 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2912 1789. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 -0.000000060 -0.000000133 2 9 -0.000000702 -0.000000210 0.000000300 3 9 -0.000000854 0.000000268 -0.000000005 4 8 0.000000132 0.000000226 -0.000000164 5 1 0.000000146 -0.000000008 -0.000000045 6 7 -0.000000399 0.000000897 -0.000000445 7 7 -0.000000708 0.000000805 -0.000000290 8 7 -0.000000413 0.000000740 -0.000000364 9 7 0.000000204 -0.000000127 0.000000040 10 7 0.000000837 -0.000000982 0.000000381 11 6 -0.000000720 0.000000891 -0.000000383 12 6 -0.000000159 0.000000821 -0.000000389 13 6 -0.000000250 0.000000617 -0.000000311 14 6 -0.000000087 0.000000251 -0.000000158 15 6 -0.000000489 0.000000143 0.000000050 16 6 -0.000000455 -0.000000015 0.000000096 17 6 -0.000000747 -0.000000150 0.000000218 18 6 -0.000001009 0.000000000 0.000000334 19 6 -0.000001085 -0.000000105 0.000000242 20 6 -0.000000833 0.000000237 0.000000109 21 6 -0.000000107 0.000000127 -0.000000077 22 6 0.000000209 -0.000000063 0.000000056 23 6 0.000000814 -0.000000203 -0.000000050 24 6 0.000000568 -0.000000316 0.000000046 25 6 0.000000620 -0.000000400 0.000000091 26 6 0.000000971 -0.000000492 0.000000070 27 6 0.000001021 -0.000000618 0.000000141 28 6 0.000000733 -0.000000713 0.000000244 29 6 0.000000393 -0.000000648 0.000000295 30 6 0.000000332 -0.000000497 0.000000217 31 6 0.000000813 -0.000000871 0.000000297 32 1 -0.000000967 0.000000983 -0.000000356 33 1 0.000000090 0.000000730 -0.000000450 34 1 -0.000000213 -0.000000010 0.000000054 35 1 -0.000001290 -0.000000216 0.000000421 36 1 -0.000000335 0.000000128 0.000000013 37 1 0.000001070 -0.000000287 -0.000000091 38 1 0.000001180 -0.000000438 -0.000000021 39 1 0.000001283 -0.000000696 0.000000104 40 1 0.000000170 -0.000000696 0.000000367 41 1 0.000000070 -0.000000435 0.000000240 42 1 -0.000000449 0.000000680 -0.000000282 43 1 -0.000000010 0.000000711 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000017 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 47 DE= 6.00D-11 DEPred=-3.46D-12 R=-1.73D+01 Trust test=-1.73D+01 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00033 0.00255 0.00564 0.00611 0.01050 Eigenvalues --- 0.01311 0.01333 0.01516 0.01578 0.01793 Eigenvalues --- 0.01829 0.01836 0.01914 0.02017 0.02057 Eigenvalues --- 0.02062 0.02092 0.02123 0.02128 0.02166 Eigenvalues --- 0.02167 0.02171 0.02195 0.02200 0.02282 Eigenvalues --- 0.02323 0.02368 0.02448 0.02460 0.02497 Eigenvalues --- 0.02542 0.03903 0.04657 0.05374 0.05508 Eigenvalues --- 0.05736 0.06254 0.06542 0.07209 0.07322 Eigenvalues --- 0.08079 0.08336 0.09248 0.12633 0.13104 Eigenvalues --- 0.14974 0.15645 0.15845 0.15860 0.15967 Eigenvalues --- 0.15995 0.16004 0.16008 0.16013 0.16139 Eigenvalues --- 0.16248 0.16440 0.19158 0.21069 0.22039 Eigenvalues --- 0.22969 0.23024 0.23358 0.23538 0.23743 Eigenvalues --- 0.23944 0.24413 0.24676 0.24867 0.24926 Eigenvalues --- 0.25036 0.25237 0.25687 0.25914 0.25971 Eigenvalues --- 0.27020 0.30036 0.32421 0.33393 0.34313 Eigenvalues --- 0.34427 0.34908 0.35051 0.35253 0.35295 Eigenvalues --- 0.35312 0.35383 0.35443 0.35598 0.35757 Eigenvalues --- 0.35912 0.35991 0.36335 0.37260 0.39858 Eigenvalues --- 0.40675 0.41335 0.41474 0.42017 0.42357 Eigenvalues --- 0.42883 0.43741 0.44910 0.45186 0.45453 Eigenvalues --- 0.45789 0.46469 0.46645 0.46847 0.48481 Eigenvalues --- 0.49148 0.51374 0.51760 0.52243 0.53230 Eigenvalues --- 0.53587 0.54079 0.54291 0.56412 0.57854 Eigenvalues --- 0.60308 0.66433 1.26201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.19211251D-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= 3.33201636D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 -0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 -0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R32 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R33 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 -0.00000 0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R39 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R42 2.65013 -0.00000 0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 -0.00000 0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 -0.00000 0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 -0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A3 1.78693 -0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A7 2.24983 0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 -0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 -0.00000 0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 A12 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 -0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 -0.00000 0.00000 -0.00000 -0.00000 1.93163 A16 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 0.00000 0.00000 -0.00000 -0.00000 1.91777 A18 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A19 1.88893 0.00000 0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 0.00000 0.00000 0.00000 0.00000 1.82875 A22 1.95189 -0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A24 1.90507 0.00000 0.00000 0.00000 0.00000 1.90507 A25 1.95144 0.00000 0.00000 0.00000 0.00000 1.95144 A26 1.86713 -0.00000 0.00000 -0.00000 -0.00000 1.86713 A27 2.08514 -0.00000 0.00000 0.00000 0.00000 2.08514 A28 2.12152 0.00000 0.00000 -0.00000 -0.00000 2.12152 A29 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A30 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A31 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A32 2.07156 0.00000 0.00000 -0.00000 -0.00000 2.07156 A33 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A34 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A35 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A36 2.06283 -0.00000 0.00000 0.00000 0.00000 2.06283 A37 2.07023 -0.00000 0.00000 -0.00000 -0.00000 2.07023 A38 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A39 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A40 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A43 2.22333 0.00000 0.00000 0.00000 0.00000 2.22333 A44 2.04776 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09261 A64 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A65 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A66 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A68 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A69 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00679 D2 3.07903 0.00000 0.00000 0.00000 0.00000 3.07904 D3 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D4 3.12417 -0.00000 0.00000 -0.00000 -0.00000 3.12417 D5 -2.87971 0.00000 0.00000 0.00000 0.00000 -2.87971 D6 -0.81822 0.00000 0.00000 0.00001 0.00001 -0.81821 D7 1.28149 -0.00000 0.00000 0.00000 0.00000 1.28150 D8 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D63 -3.10546 -0.00000 0.00000 0.00000 0.00000 -3.10546 D64 0.09118 0.00000 0.00000 0.00000 0.00000 0.09118 D65 0.09010 0.00000 0.00000 0.00000 0.00000 0.09010 D66 -2.99645 0.00000 0.00000 0.00000 0.00000 -2.99644 D67 -0.03922 -0.00000 0.00000 -0.00000 -0.00000 -0.03922 D68 3.04468 -0.00000 0.00000 -0.00000 -0.00000 3.04468 D69 3.04017 -0.00000 0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 0.00000 0.00000 -0.00000 -0.00000 -0.04410 D71 0.07165 0.00000 0.00000 0.00001 0.00001 0.07166 D72 -3.13024 0.00000 0.00000 0.00001 0.00001 -3.13024 D73 -3.07123 -0.00000 0.00000 0.00000 0.00000 -3.07123 D74 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D75 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00763 D76 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D77 -3.11538 0.00000 0.00000 0.00000 0.00000 -3.11538 D78 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D79 -2.98342 -0.00000 0.00000 0.00000 0.00000 -2.98342 D80 0.15598 -0.00000 0.00000 0.00001 0.00001 0.15599 D81 0.17477 0.00000 0.00000 0.00001 0.00001 0.17477 D82 -2.96901 0.00000 0.00000 0.00001 0.00001 -2.96901 D83 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D84 0.01647 0.00000 0.00000 0.00000 0.00000 0.01647 D85 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12294 -0.00000 0.00000 0.00000 0.00000 -3.12294 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D89 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D90 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D91 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 D93 3.12665 0.00000 0.00000 -0.00000 -0.00000 3.12665 D94 -0.01041 0.00000 0.00000 -0.00000 -0.00000 -0.01041 D95 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 0.00000 0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.707225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184300 5.327269 7.763834 2 9 0 -0.091058 7.405845 1.286584 3 9 0 2.995544 10.136959 4.854865 4 8 0 2.694563 5.903335 5.077581 5 1 0 1.744059 5.734021 5.026046 6 7 0 4.827402 6.201755 1.542015 7 7 0 4.811176 8.212073 2.581777 8 7 0 4.680982 7.209803 3.479006 9 7 0 1.876919 7.709042 8.781206 10 7 0 -0.081262 9.166752 15.977931 11 6 0 4.898783 7.555542 1.439851 12 6 0 4.681042 6.023332 2.841293 13 6 0 4.408465 7.491506 4.862915 14 6 0 2.904477 7.296049 5.174689 15 6 0 2.055716 8.087000 4.125163 16 6 0 1.302611 7.385013 3.180518 17 6 0 0.628561 8.093667 2.194399 18 6 0 0.631413 9.492788 2.165044 19 6 0 1.414025 10.162237 3.082693 20 6 0 2.129852 9.476740 4.024085 21 6 0 2.547327 7.824945 6.503933 22 6 0 2.193397 7.100948 7.629117 23 6 0 1.759427 5.486595 9.392353 24 6 0 1.643069 6.831173 9.767296 25 6 0 1.278259 7.310261 11.107852 26 6 0 1.209669 6.440074 12.204935 27 6 0 0.859429 6.913501 13.460346 28 6 0 0.573982 8.275062 13.633221 29 6 0 0.644000 9.155324 12.543754 30 6 0 0.994664 8.671407 11.293317 31 6 0 0.212717 8.767199 14.926253 32 1 0 5.026477 8.072738 0.498827 33 1 0 4.572975 5.083882 3.362215 34 1 0 1.278173 6.302156 3.151700 35 1 0 -0.021742 10.001319 1.456139 36 1 0 2.557267 8.902119 6.630347 37 1 0 1.596421 4.609768 10.005157 38 1 0 1.441222 5.386068 12.090986 39 1 0 0.809294 6.238522 14.308285 40 1 0 0.422334 10.208180 12.684342 41 1 0 1.051764 9.341838 10.442564 42 1 0 4.706678 8.519531 5.056602 43 1 0 4.980627 6.812662 5.499965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173039 0.000000 3 F 5.679202 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802631 4.488454 4.580544 0.966840 0.000000 6 N 6.816285 5.070141 5.460449 4.139841 4.675922 7 N 6.486623 5.134143 3.488357 4.004917 4.639223 8 N 5.304442 5.255237 3.647181 2.864989 3.632737 9 N 2.608136 7.754626 4.749975 4.200709 4.244949 10 N 9.345897 14.796505 11.581478 11.712076 11.621499 11 C 7.233697 4.994438 4.684906 4.563053 5.111850 12 C 5.563239 5.205901 4.880297 2.993574 3.671882 13 C 4.248077 5.748321 2.999138 2.346451 3.196002 14 C 3.331429 4.909445 2.860306 1.411788 1.951563 15 C 4.568652 3.623553 2.370247 2.466499 2.538746 16 C 5.100831 2.351538 3.639048 2.780602 2.515279 17 C 6.410296 1.347248 4.105573 4.168772 3.851038 18 C 7.149087 2.376759 3.638572 5.061979 4.853003 19 C 6.773723 3.617869 2.375381 4.874177 4.847127 20 C 5.586305 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861523 2.875019 2.397654 2.683534 22 C 1.778811 6.748290 4.190140 2.862827 2.974285 23 C 1.690555 8.532954 6.613824 4.434570 4.373339 24 C 2.562912 8.675247 6.073663 4.894890 4.867586 25 C 3.991945 9.916726 7.073834 6.352127 6.299989 26 C 4.680985 11.037889 8.419017 7.300149 7.233294 27 C 6.059841 12.220732 9.434404 8.640538 8.562194 28 C 6.762568 12.395050 9.294631 9.128030 9.050384 29 C 6.314600 11.415992 8.100148 8.397856 8.332550 30 C 5.005571 10.144709 6.899640 7.013362 6.961933 31 C 8.186605 13.710803 10.538180 10.552612 10.467057 32 H 8.270181 5.220581 5.230752 5.577555 6.061318 33 H 5.013906 5.608294 5.499989 2.672531 3.345711 34 H 4.800339 2.563509 4.533856 2.423683 2.013207 35 H 8.154777 2.601929 4.546840 6.106277 5.837133 36 H 3.768746 6.148842 2.206638 3.379739 3.643067 37 H 2.425683 9.310163 7.683287 5.211548 5.106593 38 H 4.390885 11.097860 8.794790 7.143268 7.079984 39 H 6.749138 13.104883 10.456799 9.427220 9.342819 40 H 7.151169 11.748427 8.241796 9.030921 8.967417 41 H 4.957318 9.427941 5.969328 6.580663 6.544791 42 H 4.886925 6.202548 2.363208 3.300534 4.066585 43 H 3.892420 6.620154 3.925259 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263348 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961354 6.877196 6.018749 0.000000 10 N 15.533250 14.293505 13.517831 7.599489 0.000000 11 C 1.359511 1.320115 2.079694 7.940448 15.451621 12 C 1.319613 2.207911 1.346993 6.781394 14.322426 13 C 3.587108 2.425899 1.438342 4.670017 12.104035 14 C 4.253404 3.346310 2.457387 3.772718 11.363283 15 C 4.231909 3.160735 2.842362 4.674779 12.092173 16 C 4.063120 3.654114 3.396055 5.639374 12.994748 17 C 4.651366 4.202184 4.342068 6.715085 13.843450 18 C 5.368928 4.391391 4.830893 6.964670 13.835102 19 C 5.450711 3.949011 4.421192 6.221374 13.019756 20 C 4.915585 3.296837 3.456065 5.081234 12.160574 21 C 5.696852 4.545128 3.752475 2.376732 9.923032 22 C 6.693231 5.793358 4.839767 1.340615 8.896309 23 C 8.458826 7.945146 6.817081 2.307937 7.765405 24 C 8.842590 7.973422 6.993916 1.340788 6.855672 25 C 10.263062 9.273010 8.353915 2.435302 5.386328 26 C 11.262444 10.426697 9.422544 3.711795 4.830815 27 C 12.581654 11.646710 10.692016 4.854124 3.507174 28 C 12.984123 11.836055 11.005013 5.055697 2.592704 29 C 12.135184 10.839560 10.111970 4.215280 3.509943 30 C 10.764616 9.521958 8.762915 2.831116 4.832038 31 C 14.388004 13.184843 12.386700 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336723 33 H 2.151163 3.232863 2.131864 6.597398 14.053044 34 H 3.898486 4.056440 3.536957 5.833453 13.212349 35 H 6.161027 5.274993 5.830966 7.906710 14.545875 36 H 6.191655 4.684782 4.159934 2.551960 9.716439 37 H 9.197741 8.855383 7.672375 3.343985 7.697711 38 H 11.109112 10.477020 9.380206 4.067024 5.632039 39 H 13.383729 12.546750 11.541518 5.818148 3.486450 40 H 12.633587 11.194114 10.576605 4.857569 3.490832 41 H 10.165399 8.786439 8.136826 2.471237 5.652848 42 H 4.211767 2.496038 2.050575 4.747327 11.942307 43 H 4.007749 3.240816 2.081294 4.604677 11.872330 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536597 1.564450 0.000000 16 C 3.998931 3.658285 3.533856 2.559416 1.397250 17 C 4.369635 4.596451 4.665968 3.833813 2.400972 18 C 4.742286 5.375308 5.054677 4.364682 2.801239 19 C 4.651593 5.278467 4.389609 3.848757 2.409381 20 C 4.246910 4.453493 3.136378 2.584443 1.395381 21 C 5.589888 4.605810 2.503589 1.474509 2.443134 22 C 6.769991 5.502081 3.565239 2.562794 3.642656 23 C 8.796498 7.193074 5.617195 4.730111 5.881597 24 C 8.970547 7.606011 5.668898 4.785321 5.794915 25 C 10.326596 9.031673 6.987866 6.152008 7.068642 26 C 11.434197 9.995094 8.077318 7.282130 8.289202 27 C 12.697279 11.320840 9.319097 8.542873 9.484400 28 C 12.957619 11.764521 9.603931 8.828162 9.624660 29 C 11.998298 10.965621 8.714056 7.929047 8.602728 30 C 10.657302 9.593664 7.375383 6.555654 7.269786 31 C 14.328655 13.173496 10.977361 10.222663 10.978290 32 H 1.081353 3.131539 4.445789 5.193247 4.687850 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196453 3.428355 3.760525 2.779420 2.176666 35 H 5.494875 6.313415 6.126338 5.450583 3.886404 36 H 5.851257 5.211023 2.922426 2.195211 2.681775 37 H 9.640936 7.926790 6.531053 5.679836 6.846636 38 H 11.406490 9.821373 8.092120 7.322862 8.433681 39 H 13.566689 12.104902 10.185235 9.430309 10.424318 40 H 12.390063 11.512392 9.189357 8.428311 8.968104 41 H 9.951846 9.053368 6.769317 5.947125 6.518596 42 H 3.747941 3.337553 1.087787 2.181463 2.842932 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576025 4.725036 5.027761 4.295602 3.008714 22 C 4.545792 5.741982 6.165775 5.536143 4.317949 23 C 6.511495 7.738619 8.340023 7.860836 6.699013 24 C 6.618783 7.744152 8.117996 7.472106 6.341960 25 C 7.927724 8.971370 9.227981 8.517945 7.456447 26 C 9.074231 10.162819 10.509655 9.854520 8.774645 27 C 10.300175 11.329945 11.588294 10.888414 9.860385 28 C 10.515803 11.440391 11.532790 10.750849 9.808174 29 C 9.551857 10.403678 10.384203 9.545601 8.654238 30 C 8.219924 9.124589 9.172348 8.355405 7.401280 31 C 11.876894 12.756437 12.788676 11.985791 11.092165 32 H 4.640217 4.713498 4.910134 4.908378 4.773793 33 H 4.002937 5.097157 6.033870 5.987219 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400647 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972039 4.904196 4.898646 3.934559 2.702864 37 H 7.373196 8.607105 9.286683 8.876018 7.729501 38 H 9.132987 10.292422 10.772431 10.196171 9.070982 39 H 11.197545 12.256446 12.572994 11.906937 10.862536 40 H 9.953283 10.702925 10.545668 9.652836 8.857239 41 H 7.525251 8.352799 8.289560 7.414310 6.509788 42 H 4.049012 5.000461 5.090788 4.175687 2.936388 43 H 4.385798 5.613219 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017360 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470858 5.547500 4.963373 3.756133 2.422469 30 C 5.105434 4.162891 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501453 7.733806 9.821230 9.944519 11.277496 33 H 4.635415 5.285584 6.666393 7.256889 8.706711 34 H 3.894497 4.639285 6.312092 6.646737 8.019765 35 H 6.067697 7.171098 9.302623 9.049682 10.103829 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493984 1.082093 2.234591 2.934250 38 H 6.195704 4.838891 2.719188 2.743831 2.166940 39 H 8.151405 6.875377 5.063055 4.654782 3.407539 40 H 6.956498 6.192484 5.909177 4.626395 3.408206 41 H 4.477777 3.773645 4.057909 2.666283 2.149701 42 H 2.690728 3.866108 6.056709 5.867443 7.059321 43 H 2.820216 3.519239 5.223530 5.417541 6.738214 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420410 13.664154 13.870039 12.863063 11.538411 33 H 9.557447 10.913761 11.474718 10.784904 9.411537 34 H 9.054545 10.335244 10.688805 9.836332 8.484082 35 H 11.390148 12.426265 12.313253 11.139755 9.978568 36 H 6.241292 7.313422 7.305263 6.220377 4.923235 37 H 2.887667 4.217662 5.257625 5.292793 4.303298 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878250 3.398026 2.148502 1.084675 42 H 8.225076 9.381022 9.523515 8.542075 7.259389 43 H 7.701660 8.964492 9.365201 8.597056 7.273635 31 32 33 34 35 31 C 0.000000 32 H 15.225150 0.000000 33 H 12.895955 4.163883 0.000000 34 H 12.076909 4.921634 3.519124 0.000000 35 H 13.528562 5.488204 6.994694 4.271827 0.000000 36 H 8.621901 6.661862 5.415044 4.527348 5.884892 37 H 6.589086 10.683059 7.294747 7.066494 10.235868 38 H 4.580394 12.427808 9.278505 8.987583 11.685067 39 H 2.670579 14.555072 11.632495 11.166615 13.417411 40 H 2.673299 13.200191 11.418770 10.337348 11.238885 41 H 4.597573 10.783639 8.981117 7.902381 9.074313 42 H 10.847444 4.590774 3.833081 4.505558 6.125111 43 H 10.742815 5.157643 2.779359 4.413970 7.179398 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589898 2.231011 0.000000 39 H 8.312694 4.667903 2.458134 0.000000 40 H 6.550923 6.316544 4.964169 4.306403 0.000000 41 H 4.122244 4.783353 4.303150 4.963180 2.484412 42 H 2.691285 7.031937 8.364470 10.294962 8.910082 43 H 3.393562 6.049987 7.616043 9.762999 9.160942 41 42 43 41 H 0.000000 42 H 6.560730 0.000000 43 H 6.801616 1.784663 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): 0.3397139 0.0578700 0.0550343 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 2815.7466396441 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7018077166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000003 -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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3200 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2543 365. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000000029 -0.000000100 2 9 -0.000000701 -0.000000217 0.000000282 3 9 -0.000000843 0.000000318 0.000000055 4 8 0.000000181 0.000000225 -0.000000149 5 1 0.000000168 0.000000017 -0.000000038 6 7 -0.000000381 0.000000863 -0.000000421 7 7 -0.000000712 0.000000857 -0.000000332 8 7 -0.000000349 0.000000755 -0.000000373 9 7 0.000000228 -0.000000181 0.000000078 10 7 0.000000855 -0.000000983 0.000000387 11 6 -0.000000733 0.000000922 -0.000000339 12 6 -0.000000204 0.000000752 -0.000000421 13 6 -0.000000270 0.000000607 -0.000000282 14 6 -0.000000194 0.000000239 -0.000000137 15 6 -0.000000485 0.000000102 0.000000050 16 6 -0.000000449 0.000000016 0.000000103 17 6 -0.000000734 -0.000000032 0.000000242 18 6 -0.000001074 -0.000000144 0.000000312 19 6 -0.000001115 0.000000032 0.000000202 20 6 -0.000000806 0.000000114 0.000000076 21 6 -0.000000110 0.000000095 -0.000000016 22 6 0.000000189 -0.000000014 -0.000000086 23 6 0.000000801 -0.000000207 -0.000000050 24 6 0.000000523 -0.000000272 0.000000024 25 6 0.000000630 -0.000000444 0.000000102 26 6 0.000000961 -0.000000483 0.000000042 27 6 0.000001026 -0.000000643 0.000000132 28 6 0.000000739 -0.000000710 0.000000242 29 6 0.000000384 -0.000000632 0.000000290 30 6 0.000000346 -0.000000511 0.000000203 31 6 0.000000785 -0.000000854 0.000000336 32 1 -0.000000953 0.000000985 -0.000000358 33 1 0.000000097 0.000000731 -0.000000450 34 1 -0.000000207 -0.000000005 0.000000045 35 1 -0.000001257 -0.000000215 0.000000416 36 1 -0.000000329 0.000000105 0.000000023 37 1 0.000001103 -0.000000282 -0.000000081 38 1 0.000001190 -0.000000429 -0.000000018 39 1 0.000001290 -0.000000693 0.000000118 40 1 0.000000175 -0.000000698 0.000000371 41 1 0.000000073 -0.000000434 0.000000235 42 1 -0.000000462 0.000000670 -0.000000294 43 1 -0.000000003 0.000000707 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000517 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 0.000000014 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 48 DE= -8.19D-12 DEPred=-1.71D-12 R= 4.79D+00 Trust test= 4.79D+00 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00035 0.00232 0.00568 0.00609 0.01055 Eigenvalues --- 0.01322 0.01350 0.01521 0.01577 0.01793 Eigenvalues --- 0.01829 0.01834 0.01926 0.02017 0.02056 Eigenvalues --- 0.02062 0.02084 0.02123 0.02128 0.02166 Eigenvalues --- 0.02167 0.02169 0.02195 0.02200 0.02283 Eigenvalues --- 0.02319 0.02368 0.02450 0.02462 0.02492 Eigenvalues --- 0.02543 0.03908 0.04656 0.05373 0.05501 Eigenvalues --- 0.05737 0.06248 0.06527 0.07272 0.07319 Eigenvalues --- 0.08087 0.08336 0.09267 0.12641 0.13195 Eigenvalues --- 0.14968 0.15666 0.15836 0.15858 0.15967 Eigenvalues --- 0.15998 0.16004 0.16009 0.16016 0.16138 Eigenvalues --- 0.16257 0.16442 0.19211 0.21036 0.22037 Eigenvalues --- 0.22976 0.23036 0.23407 0.23565 0.23745 Eigenvalues --- 0.23955 0.24441 0.24666 0.24896 0.24944 Eigenvalues --- 0.25034 0.25239 0.25688 0.25911 0.25984 Eigenvalues --- 0.27012 0.30060 0.32390 0.33413 0.34348 Eigenvalues --- 0.34424 0.34907 0.35045 0.35260 0.35295 Eigenvalues --- 0.35314 0.35387 0.35440 0.35603 0.35766 Eigenvalues --- 0.35919 0.35994 0.36376 0.37523 0.39853 Eigenvalues --- 0.40696 0.41333 0.41515 0.42022 0.42359 Eigenvalues --- 0.43099 0.43752 0.44907 0.45179 0.45454 Eigenvalues --- 0.45811 0.46480 0.46670 0.46848 0.48517 Eigenvalues --- 0.49203 0.51369 0.51777 0.52243 0.53215 Eigenvalues --- 0.53667 0.54081 0.54421 0.56449 0.57772 Eigenvalues --- 0.60309 0.66392 1.26240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.62485979D-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= 3.53522625D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 -0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 -0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 -0.00000 0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 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1.95651 0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 -0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 -0.00000 0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 -0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90507 -0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 -0.00000 0.00000 -0.00000 -0.00000 1.95144 A26 1.86713 0.00000 0.00000 0.00000 0.00000 1.86713 A27 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A28 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A29 2.07149 -0.00000 0.00000 -0.00000 -0.00000 2.07149 A30 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A31 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A32 2.07156 -0.00000 0.00000 0.00000 0.00000 2.07156 A33 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A34 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A35 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A37 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 A38 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A39 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A40 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 A41 2.10255 -0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11943 0.00000 0.00000 -0.00000 -0.00000 2.11943 A43 2.22333 0.00000 0.00000 -0.00000 -0.00000 2.22333 A44 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A45 2.01210 -0.00000 0.00000 0.00000 0.00000 2.01210 A46 1.96708 -0.00000 0.00000 -0.00000 -0.00000 1.96708 A47 2.19504 0.00000 0.00000 -0.00000 -0.00000 2.19504 A48 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A49 1.94895 0.00000 0.00000 0.00000 0.00000 1.94895 A50 2.10252 -0.00000 0.00000 0.00000 0.00000 2.10252 A51 2.23157 -0.00000 0.00000 -0.00000 -0.00000 2.23157 A52 2.00110 0.00000 0.00000 0.00000 0.00000 2.00110 A53 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A54 2.18674 -0.00000 0.00000 -0.00000 -0.00000 2.18674 A55 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08168 -0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10471 0.00000 0.00000 0.00000 0.00000 2.10471 A59 2.10629 -0.00000 0.00000 0.00000 0.00000 2.10629 A60 2.07211 -0.00000 0.00000 -0.00000 -0.00000 2.07211 A61 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A62 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A64 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A65 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A67 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A68 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A72 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D2 3.07904 -0.00000 0.00000 -0.00000 -0.00000 3.07903 D3 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12417 0.00000 0.00000 0.00000 0.00000 3.12417 D5 -2.87971 -0.00000 0.00000 -0.00000 -0.00000 -2.87971 D6 -0.81821 -0.00000 0.00000 -0.00001 -0.00001 -0.81822 D7 1.28150 0.00000 0.00000 -0.00000 -0.00000 1.28149 D8 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01167 D11 3.12936 0.00000 0.00000 0.00000 0.00000 3.12936 D12 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D13 -3.02420 -0.00000 0.00000 -0.00000 -0.00000 -3.02420 D14 0.00522 -0.00000 0.00000 0.00000 0.00000 0.00522 D15 -3.12786 0.00000 0.00000 0.00000 0.00000 -3.12786 D16 0.01593 0.00000 0.00000 0.00000 0.00000 0.01593 D17 -3.12512 -0.00000 0.00000 -0.00000 -0.00000 -3.12512 D18 3.01421 0.00000 0.00000 0.00000 0.00000 3.01421 D19 -0.12685 0.00000 0.00000 -0.00000 -0.00000 -0.12685 D20 1.74610 0.00000 0.00000 0.00000 0.00000 1.74610 D21 -0.36344 0.00000 0.00000 0.00000 0.00000 -0.36344 D22 -2.45194 0.00000 0.00000 0.00000 0.00000 -2.45194 D23 -1.23844 0.00000 0.00000 0.00000 0.00000 -1.23844 D24 2.93520 -0.00000 0.00000 0.00000 0.00000 2.93520 D25 0.84670 0.00000 0.00000 0.00000 0.00000 0.84670 D26 0.01234 0.00000 0.00000 0.00000 0.00000 0.01235 D27 -3.07622 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0.13008 0.00000 0.00000 0.00001 0.00001 0.13009 D46 -3.01019 -0.00000 0.00000 0.00000 0.00000 -3.01019 D47 -1.92023 0.00000 0.00000 0.00001 0.00001 -1.92022 D48 1.22268 0.00000 0.00000 0.00001 0.00001 1.22269 D49 2.27817 0.00000 0.00000 0.00001 0.00001 2.27818 D50 -0.86210 0.00000 0.00000 0.00001 0.00001 -0.86209 D51 -3.06243 0.00000 0.00000 0.00000 0.00000 -3.06242 D52 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D53 -0.02674 0.00000 0.00000 -0.00000 -0.00000 -0.02674 D54 3.04385 -0.00000 0.00000 0.00000 0.00000 3.04385 D55 0.02525 -0.00000 0.00000 -0.00000 -0.00000 0.02525 D56 3.11088 -0.00000 0.00000 -0.00000 -0.00000 3.11088 D57 -3.00813 -0.00000 0.00000 -0.00000 -0.00000 -3.00813 D58 0.07750 -0.00000 0.00000 -0.00000 -0.00000 0.07750 D59 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D60 -0.05677 -0.00000 0.00000 0.00000 0.00000 -0.05677 D61 0.06503 -0.00000 0.00000 -0.00000 -0.00000 0.06503 D62 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12984 D63 -3.10546 0.00000 0.00000 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0.17477 D82 -2.96901 -0.00000 0.00000 -0.00000 -0.00000 -2.96901 D83 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D84 0.01647 -0.00000 0.00000 -0.00000 -0.00000 0.01647 D85 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12294 0.00000 0.00000 0.00000 0.00000 -3.12294 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D89 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D90 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D91 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D92 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D93 3.12665 -0.00000 0.00000 -0.00000 -0.00000 3.12665 D94 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D95 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D97 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D106 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 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 0.000014 0.000004 NO Predicted change in Energy=-1.187997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184293 5.327271 7.763833 2 9 0 -0.091037 7.405845 1.286556 3 9 0 2.995527 10.136962 4.854866 4 8 0 2.694548 5.903338 5.077580 5 1 0 1.744045 5.734024 5.026043 6 7 0 4.827410 6.201752 1.542027 7 7 0 4.811179 8.212071 2.581787 8 7 0 4.680979 7.209802 3.479016 9 7 0 1.876905 7.709043 8.781206 10 7 0 -0.081238 9.166747 15.977942 11 6 0 4.898793 7.555538 1.439862 12 6 0 4.681042 6.023331 2.841305 13 6 0 4.408453 7.491508 4.862923 14 6 0 2.904462 7.296052 5.174688 15 6 0 2.055709 8.087003 4.125155 16 6 0 1.302614 7.385015 3.180502 17 6 0 0.628572 8.093668 2.194377 18 6 0 0.631424 9.492789 2.165022 19 6 0 1.414026 10.162239 3.082678 20 6 0 2.129844 9.476742 4.024077 21 6 0 2.547307 7.824948 6.503931 22 6 0 2.193382 7.100950 7.629115 23 6 0 1.759426 5.486596 9.392354 24 6 0 1.643063 6.831174 9.767296 25 6 0 1.278258 7.310260 11.107854 26 6 0 1.209677 6.440073 12.204938 27 6 0 0.859443 6.913499 13.460351 28 6 0 0.573993 8.275060 13.633228 29 6 0 0.644003 9.155321 12.543761 30 6 0 0.994660 8.671405 11.293321 31 6 0 0.212735 8.767195 14.926262 32 1 0 5.026495 8.072733 0.498838 33 1 0 4.572970 5.083881 3.362227 34 1 0 1.278177 6.302157 3.151685 35 1 0 -0.021723 10.001319 1.456109 36 1 0 2.557243 8.902122 6.630344 37 1 0 1.596427 4.609768 10.005159 38 1 0 1.441233 5.386067 12.090988 39 1 0 0.809316 6.238520 14.308290 40 1 0 0.422334 10.208177 12.684350 41 1 0 1.051753 9.341837 10.442567 42 1 0 4.706664 8.519533 5.056610 43 1 0 4.980610 6.812665 5.499978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173055 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802635 4.488460 4.580543 0.966840 0.000000 6 N 6.816278 5.070131 5.460456 4.139841 4.675925 7 N 6.486618 5.134135 3.488365 4.004917 4.639226 8 N 5.304434 5.255230 3.647187 2.864989 3.632739 9 N 2.608136 7.754644 4.749973 4.200709 4.244950 10 N 9.345897 14.796543 11.581477 11.712076 11.621503 11 C 7.233691 4.994428 4.684915 4.563053 5.111853 12 C 5.563231 5.205893 4.880303 2.993573 3.671884 13 C 4.248069 5.748317 2.999142 2.346451 3.196002 14 C 3.331428 4.909444 2.860306 1.411788 1.951563 15 C 4.568657 3.623553 2.370247 2.466499 2.538748 16 C 5.100842 2.351538 3.639048 2.780602 2.515283 17 C 6.410309 1.347248 4.105573 4.168771 3.851042 18 C 7.149099 2.376759 3.638572 5.061978 4.853007 19 C 6.773731 3.617869 2.375381 4.874177 4.847129 20 C 5.586309 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861528 2.875017 2.397653 2.683532 22 C 1.778812 6.748302 4.190139 2.862826 2.974286 23 C 1.690555 8.532977 6.613822 4.434569 4.373343 24 C 2.562912 8.675270 6.073662 4.894889 4.867589 25 C 3.991945 9.916754 7.073833 6.352126 6.299992 26 C 4.680985 11.037918 8.419014 7.300148 7.233297 27 C 6.059840 12.220765 9.434402 8.640537 8.562198 28 C 6.762568 12.395084 9.294630 9.128030 9.050388 29 C 6.314600 11.416024 8.100147 8.397856 8.332553 30 C 5.005571 10.144739 6.899639 7.013362 6.961936 31 C 8.186605 13.710840 10.538178 10.552611 10.467061 32 H 8.270177 5.220571 5.230761 5.577555 6.061322 33 H 5.013895 5.608287 5.499993 2.672529 3.345712 34 H 4.800350 2.563509 4.533856 2.423682 2.013213 35 H 8.154791 2.601929 4.546840 6.106277 5.837137 36 H 3.768746 6.148846 2.206636 3.379738 3.643064 37 H 2.425683 9.310189 7.683285 5.211548 5.106598 38 H 4.390885 11.097888 8.794787 7.143267 7.079987 39 H 6.749138 13.104917 10.456796 9.427219 9.342823 40 H 7.151170 11.748460 8.241796 9.030921 8.967420 41 H 4.957318 9.427968 5.969329 6.580664 6.544793 42 H 4.886917 6.202543 2.363211 3.300534 4.066585 43 H 3.892406 6.620150 3.925261 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961351 6.877194 6.018745 0.000000 10 N 15.533243 14.293499 13.517821 7.599489 0.000000 11 C 1.359512 1.320115 2.079693 7.940447 15.451617 12 C 1.319613 2.207911 1.346993 6.781389 14.322416 13 C 3.587108 2.425899 1.438342 4.670010 12.104023 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674787 12.092185 16 C 4.063115 3.654109 3.396051 5.639387 12.994771 17 C 4.651360 4.202179 4.342063 6.715101 13.843482 18 C 5.368925 4.391388 4.830890 6.964686 13.835134 19 C 5.450711 3.949012 4.421192 6.221386 13.019779 20 C 4.915587 3.296840 3.456066 5.081241 12.160586 21 C 5.696852 4.545129 3.752475 2.376732 9.923031 22 C 6.693228 5.793356 4.839763 1.340615 8.896309 23 C 8.458818 7.945139 6.817072 2.307937 7.765406 24 C 8.842584 7.973418 6.993909 1.340788 6.855672 25 C 10.263055 9.273005 8.353907 2.435302 5.386328 26 C 11.262435 10.426689 9.422533 3.711795 4.830815 27 C 12.581645 11.646702 10.692005 4.854124 3.507174 28 C 12.984117 11.836050 11.005004 5.055697 2.592704 29 C 12.135180 10.839558 10.111964 4.215280 3.509944 30 C 10.764613 9.521955 8.762910 2.831116 4.832038 31 C 14.387997 13.184837 12.386691 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336721 33 H 2.151163 3.232863 2.131864 6.597391 14.053032 34 H 3.898478 4.056434 3.536951 5.833465 13.212371 35 H 6.161021 5.274988 5.830962 7.906729 14.545917 36 H 6.191658 4.684786 4.159936 2.551961 9.716439 37 H 9.197731 8.855375 7.672364 3.343985 7.697711 38 H 11.109100 10.477010 9.380193 4.067024 5.632039 39 H 13.383718 12.546741 11.541505 5.818148 3.486450 40 H 12.633585 11.194114 10.576600 4.857569 3.490832 41 H 10.165399 8.786440 8.136823 2.471237 5.652848 42 H 4.211767 2.496038 2.050575 4.747320 11.942294 43 H 4.007749 3.240815 2.081294 4.604665 11.872310 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998927 3.658280 3.533853 2.559416 1.397250 17 C 4.369629 4.596446 4.665965 3.833813 2.400972 18 C 4.742282 5.375305 5.054675 4.364681 2.801240 19 C 4.651594 5.278467 4.389608 3.848757 2.409381 20 C 4.246913 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605809 2.503588 1.474509 2.443136 22 C 6.769989 5.502076 3.565234 2.562794 3.642662 23 C 8.796492 7.193064 5.617184 4.730110 5.881605 24 C 8.970543 7.606003 5.668889 4.785320 5.794924 25 C 10.326592 9.031664 6.987856 6.152008 7.068652 26 C 11.434190 9.995082 8.077305 7.282129 8.289212 27 C 12.697272 11.320828 9.319084 8.542872 9.484411 28 C 12.957615 11.764512 9.603920 8.828162 9.624671 29 C 11.998296 10.965614 8.714047 7.929047 8.602740 30 C 10.657301 9.593658 7.375375 6.555654 7.269797 31 C 14.328650 13.173486 10.977350 10.222663 10.978302 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992167 34 H 4.196446 3.428347 3.760521 2.779420 2.176665 35 H 5.494869 6.313410 6.126336 5.450583 3.886404 36 H 5.851260 5.211025 2.922428 2.195212 2.681777 37 H 9.640928 7.926778 6.531041 5.679835 6.846645 38 H 11.406481 9.821359 8.092107 7.322860 8.433690 39 H 13.566680 12.104888 10.185221 9.430307 10.424328 40 H 12.390063 11.512387 9.189349 8.428312 8.968116 41 H 9.951848 9.053365 6.769311 5.947127 6.518607 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576029 4.725041 5.027766 4.295605 3.008716 22 C 4.545802 5.741994 6.165786 5.536151 4.317953 23 C 6.511511 7.738638 8.340041 7.860849 6.699020 24 C 6.618799 7.744171 8.118016 7.472120 6.341967 25 C 7.927741 8.971393 9.228004 8.517961 7.456456 26 C 9.074249 10.162844 10.509679 9.854537 8.774654 27 C 10.300195 11.329972 11.588321 10.888433 9.860395 28 C 10.515823 11.440419 11.532819 10.750870 9.808185 29 C 9.551877 10.403706 10.384231 9.545622 8.654250 30 C 8.219943 9.124614 9.172374 8.355424 7.401291 31 C 11.876916 12.756467 12.788707 11.985814 11.092177 32 H 4.640212 4.713492 4.910130 4.908380 4.773797 33 H 4.002933 5.097152 6.033867 5.987219 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972042 4.904199 4.898649 3.934561 2.702866 37 H 7.373212 8.607126 9.286704 8.876032 7.729509 38 H 9.133004 10.292445 10.772453 10.196186 9.070990 39 H 11.197565 12.256473 12.573021 11.906956 10.862546 40 H 9.953303 10.702953 10.545698 9.652858 8.857251 41 H 7.525269 8.352823 8.289585 7.414329 6.509800 42 H 4.049009 5.000457 5.090785 4.175686 2.936388 43 H 4.385796 5.613216 6.100854 5.457426 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017359 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403932 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470858 5.547500 4.963374 3.756133 2.422470 30 C 5.105434 4.162892 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501455 7.733805 9.821225 9.944516 11.277494 33 H 4.635414 5.285578 6.666381 7.256879 8.706700 34 H 3.894501 4.639294 6.312107 6.646752 8.019782 35 H 6.067702 7.171111 9.302645 9.049705 10.103858 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934250 38 H 6.195704 4.838891 2.719187 2.743831 2.166940 39 H 8.151404 6.875377 5.063055 4.654782 3.407539 40 H 6.956498 6.192484 5.909177 4.626395 3.408206 41 H 4.477777 3.773646 4.057910 2.666283 2.149701 42 H 2.690727 3.866103 6.056699 5.867434 7.059311 43 H 2.820213 3.519229 5.223512 5.417525 6.738196 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420405 13.664149 13.870036 12.863063 11.538412 33 H 9.557433 10.913747 11.474707 10.784895 9.411529 34 H 9.054563 10.335264 10.688825 9.836351 8.484100 35 H 11.390178 12.426299 12.313289 11.139790 9.978600 36 H 6.241291 7.313422 7.305263 6.220377 4.923236 37 H 2.887666 4.217662 5.257625 5.292793 4.303298 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225064 9.381009 9.523503 8.542065 7.259380 43 H 7.701639 8.964470 9.365182 8.597039 7.273619 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895943 4.163883 0.000000 34 H 12.076930 4.921627 3.519117 0.000000 35 H 13.528602 5.488197 6.994690 4.271828 0.000000 36 H 8.621901 6.661866 5.415044 4.527350 5.884897 37 H 6.589086 10.683053 7.294733 7.066511 10.235892 38 H 4.580394 12.427800 9.278489 8.987600 11.685095 39 H 2.670579 14.555065 11.632479 11.166634 13.417446 40 H 2.673300 13.200194 11.418763 10.337367 11.238922 41 H 4.597573 10.783643 8.981112 7.902398 9.074344 42 H 10.847431 4.590774 3.833081 4.505554 6.125107 43 H 10.742795 5.157643 2.779360 4.413967 7.179396 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589897 2.231011 0.000000 39 H 8.312694 4.667903 2.458134 0.000000 40 H 6.550924 6.316544 4.964169 4.306403 0.000000 41 H 4.122244 4.783353 4.303149 4.963180 2.484412 42 H 2.691287 7.031925 8.364456 10.294947 8.910074 43 H 3.393563 6.049967 7.616022 9.762976 9.160927 41 42 43 41 H 0.000000 42 H 6.560724 0.000000 43 H 6.801604 1.784663 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): 0.3397147 0.0578700 0.0550342 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 2815.7464023456 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7015704119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000007 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3038. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2880 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3038. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2367 1510. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000621 -0.000000030 -0.000000138 2 9 -0.000000710 -0.000000219 0.000000295 3 9 -0.000000849 0.000000272 -0.000000010 4 8 0.000000108 0.000000228 -0.000000162 5 1 0.000000163 -0.000000013 -0.000000049 6 7 -0.000000404 0.000000900 -0.000000445 7 7 -0.000000707 0.000000789 -0.000000294 8 7 -0.000000402 0.000000742 -0.000000351 9 7 0.000000223 -0.000000139 -0.000000041 10 7 0.000000838 -0.000000982 0.000000377 11 6 -0.000000721 0.000000899 -0.000000395 12 6 -0.000000162 0.000000827 -0.000000391 13 6 -0.000000249 0.000000620 -0.000000302 14 6 -0.000000114 0.000000289 -0.000000086 15 6 -0.000000476 0.000000111 0.000000048 16 6 -0.000000444 0.000000002 0.000000108 17 6 -0.000000748 -0.000000164 0.000000221 18 6 -0.000001044 -0.000000066 0.000000298 19 6 -0.000001070 0.000000045 0.000000254 20 6 -0.000000819 0.000000165 0.000000132 21 6 -0.000000118 0.000000109 -0.000000046 22 6 0.000000230 -0.000000027 0.000000008 23 6 0.000000819 -0.000000253 -0.000000086 24 6 0.000000579 -0.000000259 0.000000050 25 6 0.000000612 -0.000000386 0.000000105 26 6 0.000000959 -0.000000512 0.000000123 27 6 0.000001000 -0.000000555 0.000000163 28 6 0.000000728 -0.000000706 0.000000273 29 6 0.000000395 -0.000000686 0.000000343 30 6 0.000000324 -0.000000455 0.000000229 31 6 0.000000833 -0.000000903 0.000000219 32 1 -0.000000968 0.000000983 -0.000000356 33 1 0.000000094 0.000000730 -0.000000449 34 1 -0.000000213 -0.000000007 0.000000052 35 1 -0.000001292 -0.000000207 0.000000420 36 1 -0.000000333 0.000000088 0.000000008 37 1 0.000001063 -0.000000317 -0.000000066 38 1 0.000001184 -0.000000454 -0.000000027 39 1 0.000001285 -0.000000694 0.000000086 40 1 0.000000175 -0.000000708 0.000000355 41 1 0.000000074 -0.000000440 0.000000234 42 1 -0.000000450 0.000000668 -0.000000288 43 1 -0.000000012 0.000000717 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001292 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000023 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 49 DE= 5.00D-12 DEPred=-1.19D-12 R=-4.21D+00 Trust test=-4.21D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 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 0 Eigenvalues --- 0.00032 0.00272 0.00567 0.00617 0.01059 Eigenvalues --- 0.01316 0.01335 0.01519 0.01579 0.01794 Eigenvalues --- 0.01829 0.01842 0.01916 0.02019 0.02057 Eigenvalues --- 0.02062 0.02088 0.02123 0.02128 0.02164 Eigenvalues --- 0.02167 0.02168 0.02195 0.02200 0.02283 Eigenvalues --- 0.02320 0.02371 0.02450 0.02461 0.02492 Eigenvalues --- 0.02545 0.03919 0.04656 0.05373 0.05506 Eigenvalues --- 0.05734 0.06244 0.06527 0.07226 0.07329 Eigenvalues --- 0.08088 0.08335 0.09260 0.12662 0.13208 Eigenvalues --- 0.14974 0.15645 0.15845 0.15856 0.15967 Eigenvalues --- 0.15999 0.16004 0.16009 0.16015 0.16137 Eigenvalues --- 0.16254 0.16434 0.19196 0.21033 0.22037 Eigenvalues --- 0.22978 0.23053 0.23398 0.23586 0.23745 Eigenvalues --- 0.23949 0.24434 0.24679 0.24888 0.24946 Eigenvalues --- 0.25034 0.25242 0.25730 0.25914 0.25997 Eigenvalues --- 0.27002 0.30078 0.32401 0.33420 0.34346 Eigenvalues --- 0.34424 0.34906 0.35053 0.35265 0.35296 Eigenvalues --- 0.35316 0.35387 0.35439 0.35603 0.35765 Eigenvalues --- 0.35918 0.35997 0.36370 0.37410 0.39966 Eigenvalues --- 0.40701 0.41324 0.41540 0.42030 0.42358 Eigenvalues --- 0.43287 0.43762 0.44898 0.45169 0.45455 Eigenvalues --- 0.45805 0.46490 0.46681 0.46849 0.48506 Eigenvalues --- 0.49181 0.51368 0.51789 0.52250 0.53223 Eigenvalues --- 0.53647 0.54079 0.54453 0.56441 0.57786 Eigenvalues --- 0.60305 0.66403 1.26258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.31002287D-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= 3.21650199D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 -0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 -0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 0.00000 0.00000 0.00000 2.61539 R32 2.04962 -0.00000 0.00000 0.00000 0.00000 2.04962 R33 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R39 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R42 2.65013 -0.00000 0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 -0.00000 0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 -0.00000 0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A3 1.78693 -0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A7 2.24983 0.00000 0.00000 -0.00000 -0.00000 2.24983 A8 1.95651 -0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 -0.00000 0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 A12 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 -0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 -0.00000 0.00000 -0.00000 -0.00000 1.93163 A16 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 0.00000 0.00000 -0.00000 -0.00000 1.91777 A18 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A19 1.88893 0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 0.00000 0.00000 0.00000 0.00000 1.82875 A22 1.95189 -0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A24 1.90507 0.00000 0.00000 0.00000 0.00000 1.90507 A25 1.95144 0.00000 0.00000 0.00000 0.00000 1.95144 A26 1.86713 -0.00000 0.00000 -0.00000 -0.00000 1.86712 A27 2.08514 -0.00000 0.00000 0.00000 0.00000 2.08514 A28 2.12152 0.00000 0.00000 -0.00000 -0.00000 2.12152 A29 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A30 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A31 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A32 2.07156 -0.00000 0.00000 -0.00000 -0.00000 2.07156 A33 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A34 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A35 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A36 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A37 2.07023 -0.00000 0.00000 -0.00000 -0.00000 2.07023 A38 2.14873 0.00000 0.00000 -0.00000 -0.00000 2.14873 A39 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A40 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A43 2.22333 -0.00000 0.00000 0.00000 0.00000 2.22333 A44 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 A45 2.01210 0.00000 0.00000 -0.00000 -0.00000 2.01210 A46 1.96708 0.00000 0.00000 0.00000 0.00000 1.96708 A47 2.19504 -0.00000 0.00000 0.00000 0.00000 2.19504 A48 2.11970 -0.00000 0.00000 0.00000 0.00000 2.11970 A49 1.94895 -0.00000 0.00000 0.00000 0.00000 1.94895 A50 2.10252 0.00000 0.00000 -0.00000 -0.00000 2.10252 A51 2.23157 0.00000 0.00000 0.00000 0.00000 2.23157 A52 2.00110 -0.00000 0.00000 -0.00000 -0.00000 2.00110 A53 2.09524 0.00000 0.00000 -0.00000 -0.00000 2.09524 A54 2.18674 0.00000 0.00000 0.00000 0.00000 2.18674 A55 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A56 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08168 -0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10471 -0.00000 0.00000 0.00000 0.00000 2.10471 A59 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A60 2.07211 0.00000 0.00000 -0.00000 -0.00000 2.07211 A61 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A62 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A63 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A64 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A65 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A66 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A67 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A68 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A69 2.10295 -0.00000 0.00000 -0.00000 -0.00000 2.10295 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A72 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00679 D2 3.07903 0.00000 0.00000 0.00000 0.00000 3.07904 D3 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D4 3.12417 -0.00000 0.00000 0.00000 0.00000 3.12418 D5 -2.87971 0.00000 0.00000 0.00001 0.00001 -2.87971 D6 -0.81822 0.00000 0.00000 0.00001 0.00001 -0.81821 D7 1.28149 -0.00000 0.00000 0.00000 0.00000 1.28150 D8 0.00389 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.10546 D64 0.09118 0.00000 0.00000 0.00000 0.00000 0.09118 D65 0.09010 0.00000 0.00000 0.00000 0.00000 0.09010 D66 -2.99644 0.00000 0.00000 0.00000 0.00000 -2.99644 D67 -0.03922 -0.00000 0.00000 -0.00000 -0.00000 -0.03922 D68 3.04468 -0.00000 0.00000 -0.00000 -0.00000 3.04467 D69 3.04017 -0.00000 0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 0.00000 0.00000 -0.00000 -0.00000 -0.04410 D71 0.07165 0.00000 0.00000 0.00001 0.00001 0.07166 D72 -3.13024 0.00000 0.00000 0.00001 0.00001 -3.13023 D73 -3.07123 -0.00000 0.00000 -0.00000 -0.00000 -3.07123 D74 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D75 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00763 D76 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D77 -3.11538 0.00000 0.00000 -0.00000 -0.00000 -3.11538 D78 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D79 -2.98342 -0.00000 0.00000 -0.00003 -0.00003 -2.98344 D80 0.15599 -0.00000 0.00000 -0.00002 -0.00002 0.15596 D81 0.17477 -0.00000 0.00000 -0.00003 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0.00220 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D106 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 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=-3.568905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184309 5.327268 7.763835 2 9 0 -0.091068 7.405832 1.286598 3 9 0 2.995541 10.136959 4.854862 4 8 0 2.694576 5.903334 5.077583 5 1 0 1.744074 5.734015 5.026047 6 7 0 4.827404 6.201763 1.542010 7 7 0 4.811171 8.212081 2.581772 8 7 0 4.680985 7.209810 3.479002 9 7 0 1.876923 7.709041 8.781206 10 7 0 -0.081268 9.166757 15.977926 11 6 0 4.898778 7.555550 1.439846 12 6 0 4.681050 6.023339 2.841289 13 6 0 4.408471 7.491513 4.862912 14 6 0 2.904485 7.296049 5.174690 15 6 0 2.055716 8.086996 4.125166 16 6 0 1.302610 7.385006 3.180525 17 6 0 0.628553 8.093656 2.194409 18 6 0 0.631399 9.492777 2.165054 19 6 0 1.414013 10.162230 3.082698 20 6 0 2.129847 9.476736 4.024087 21 6 0 2.547335 7.824944 6.503934 22 6 0 2.193405 7.100947 7.629117 23 6 0 1.759432 5.486594 9.392353 24 6 0 1.643071 6.831172 9.767295 25 6 0 1.278258 7.310260 11.107850 26 6 0 1.209636 6.440069 12.204928 27 6 0 0.859394 6.913497 13.460338 28 6 0 0.573978 8.275065 13.633219 29 6 0 0.644029 9.155330 12.543757 30 6 0 0.994693 8.671412 11.293320 31 6 0 0.212712 8.767202 14.926249 32 1 0 5.026466 8.072747 0.498821 33 1 0 4.572989 5.083889 3.362211 34 1 0 1.278175 6.302148 3.151707 35 1 0 -0.021762 10.001305 1.456152 36 1 0 2.557274 8.902118 6.630348 37 1 0 1.596427 4.609767 10.005156 38 1 0 1.441162 5.386057 12.090976 39 1 0 0.809233 6.238515 14.308272 40 1 0 0.422386 10.208191 12.684348 41 1 0 1.051818 9.341847 10.442572 42 1 0 4.706680 8.519538 5.056598 43 1 0 4.980638 6.812670 5.499960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173030 0.000000 3 F 5.679202 5.451488 0.000000 4 O 2.794311 4.938510 4.250148 0.000000 5 H 2.802630 4.488451 4.580544 0.966840 0.000000 6 N 6.816289 5.070146 5.460446 4.139841 4.675920 7 N 6.486626 5.134146 3.488353 4.004916 4.639221 8 N 5.304446 5.255240 3.647179 2.864989 3.632736 9 N 2.608136 7.754616 4.749975 4.200710 4.244950 10 N 9.345898 14.796489 11.581476 11.712076 11.621499 11 C 7.233700 4.994443 4.684903 4.563052 5.111847 12 C 5.563244 5.205905 4.880295 2.993574 3.671880 13 C 4.248083 5.748323 2.999137 2.346451 3.196001 14 C 3.331429 4.909445 2.860306 1.411788 1.951563 15 C 4.568648 3.623553 2.370247 2.466499 2.538745 16 C 5.100824 2.351538 3.639048 2.780603 2.515276 17 C 6.410288 1.347248 4.105573 4.168772 3.851035 18 C 7.149080 2.376760 3.638572 5.061979 4.853001 19 C 6.773718 3.617869 2.375381 4.874177 4.847126 20 C 5.586302 4.088393 1.369492 3.768020 3.893675 21 C 2.820908 5.861520 2.875019 2.397654 2.683536 22 C 1.778811 6.748283 4.190141 2.862827 2.974286 23 C 1.690555 8.532941 6.613824 4.434570 4.373338 24 C 2.562912 8.675235 6.073664 4.894890 4.867586 25 C 3.991945 9.916712 7.073835 6.352128 6.299989 26 C 4.680986 11.037865 8.419021 7.300150 7.233289 27 C 6.059841 12.220709 9.434407 8.640539 8.562190 28 C 6.762569 12.395035 9.294630 9.128031 9.050385 29 C 6.314601 11.415986 8.100142 8.397856 8.332554 30 C 5.005572 10.144706 6.899635 7.013362 6.961938 31 C 8.186606 13.710787 10.538178 10.552612 10.467058 32 H 8.270183 5.220586 5.230748 5.577555 6.061315 33 H 5.013912 5.608299 5.499988 2.672531 3.345710 34 H 4.800332 2.563508 4.533856 2.423683 2.013203 35 H 8.154768 2.601929 4.546840 6.106277 5.837130 36 H 3.768746 6.148841 2.206639 3.379739 3.643069 37 H 2.425683 9.310149 7.683287 5.211548 5.106591 38 H 4.390886 11.097829 8.794800 7.143270 7.079976 39 H 6.749138 13.104853 10.456805 9.427221 9.342813 40 H 7.151170 11.748428 8.241787 9.030920 8.967424 41 H 4.957319 9.427948 5.969318 6.580663 6.544800 42 H 4.886930 6.202550 2.363206 3.300534 4.066585 43 H 3.892429 6.620155 3.925258 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263348 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961356 6.877197 6.018751 0.000000 10 N 15.533252 14.293506 13.517833 7.599489 0.000000 11 C 1.359511 1.320115 2.079694 7.940449 15.451622 12 C 1.319613 2.207911 1.346993 6.781396 14.322429 13 C 3.587108 2.425899 1.438342 4.670020 12.104038 14 C 4.253404 3.346310 2.457387 3.772718 11.363282 15 C 4.231909 3.160734 2.842362 4.674775 12.092167 16 C 4.063123 3.654116 3.396057 5.639368 12.994739 17 C 4.651369 4.202187 4.342070 6.715077 13.843437 18 C 5.368931 4.391393 4.830895 6.964662 13.835087 19 C 5.450711 3.949011 4.421193 6.221368 13.019745 20 C 4.915584 3.296835 3.456064 5.081230 12.160567 21 C 5.696852 4.545127 3.752475 2.376732 9.923031 22 C 6.693232 5.793359 4.839769 1.340615 8.896309 23 C 8.458830 7.945149 6.817087 2.307937 7.765407 24 C 8.842593 7.973425 6.993921 1.340788 6.855672 25 C 10.263065 9.273012 8.353919 2.435302 5.386328 26 C 11.262453 10.426707 9.422556 3.711797 4.830815 27 C 12.581662 11.646719 10.692027 4.854125 3.507174 28 C 12.984126 11.836057 11.005017 5.055697 2.592704 29 C 12.135181 10.839554 10.111966 4.215278 3.509943 30 C 10.764613 9.521951 8.762911 2.831114 4.832038 31 C 14.388006 13.184843 12.386703 6.453747 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336722 33 H 2.151163 3.232863 2.131864 6.597401 14.053049 34 H 3.898490 4.056442 3.536960 5.833447 13.212341 35 H 6.161031 5.274996 5.830969 7.906700 14.545857 36 H 6.191654 4.684780 4.159932 2.551960 9.716438 37 H 9.197745 8.855387 7.672380 3.343985 7.697714 38 H 11.109126 10.477038 9.380226 4.067028 5.632039 39 H 13.383740 12.546763 11.541533 5.818150 3.486450 40 H 12.633580 11.194102 10.576595 4.857566 3.490832 41 H 10.165391 8.786425 8.136814 2.471232 5.652848 42 H 4.211767 2.496039 2.050575 4.747330 11.942309 43 H 4.007749 3.240816 2.081294 4.604683 11.872337 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536597 1.564451 0.000000 16 C 3.998934 3.658288 3.533857 2.559417 1.397250 17 C 4.369639 4.596455 4.665970 3.833813 2.400972 18 C 4.742288 5.375311 5.054679 4.364682 2.801239 19 C 4.651594 5.278468 4.389610 3.848757 2.409382 20 C 4.246909 4.453493 3.136378 2.584444 1.395381 21 C 5.589888 4.605810 2.503589 1.474509 2.443133 22 C 6.769991 5.502083 3.565242 2.562794 3.642653 23 C 8.796501 7.193079 5.617201 4.730111 5.881592 24 C 8.970549 7.606015 5.668903 4.785321 5.794910 25 C 10.326598 9.031677 6.987871 6.152008 7.068637 26 C 11.434206 9.995105 8.077332 7.282133 8.289196 27 C 12.697286 11.320850 9.319109 8.542875 9.484393 28 C 12.957620 11.764525 9.603935 8.828162 9.624654 29 C 11.998293 10.965619 8.714052 7.929044 8.602725 30 C 10.657297 9.593662 7.375378 6.555651 7.269783 31 C 14.328656 13.173499 10.977365 10.222663 10.978284 32 H 1.081353 3.131539 4.445789 5.193247 4.687850 33 H 3.148132 1.079632 2.841799 3.310987 3.992169 34 H 4.196456 3.428359 3.760527 2.779421 2.176666 35 H 5.494878 6.313418 6.126340 5.450583 3.886404 36 H 5.851255 5.211022 2.922425 2.195211 2.681775 37 H 9.640939 7.926795 6.531059 5.679836 6.846631 38 H 11.406506 9.821391 8.092143 7.322868 8.433675 39 H 13.566700 12.104915 10.185252 9.430312 10.424310 40 H 12.390053 11.512385 9.189346 8.428307 8.968101 41 H 9.951835 9.053359 6.769303 5.947120 6.518594 42 H 3.747942 3.337553 1.087787 2.181463 2.842933 43 H 4.128328 2.789503 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576023 4.725034 5.027759 4.295600 3.008713 22 C 4.545787 5.741976 6.165769 5.536139 4.317946 23 C 6.511487 7.738609 8.340013 7.860829 6.699009 24 C 6.618776 7.744141 8.117986 7.472099 6.341956 25 C 7.927715 8.971358 9.227969 8.517936 7.456442 26 C 9.074217 10.162800 10.509637 9.854509 8.774640 27 C 10.300161 11.329926 11.588275 10.888402 9.860379 28 C 10.515794 11.440379 11.532776 10.750839 9.808168 29 C 9.551853 10.403673 10.384195 9.545594 8.654232 30 C 8.219921 9.124585 9.172343 8.355399 7.401275 31 C 11.876884 12.756424 12.788661 11.985780 11.092159 32 H 4.640219 4.713502 4.910136 4.908378 4.773792 33 H 4.002940 5.097160 6.033873 5.987220 5.069924 34 H 1.083516 2.132588 3.401752 3.863088 3.400647 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972039 4.904195 4.898645 3.934558 2.702864 37 H 7.373186 8.607093 9.286672 8.876011 7.729497 38 H 9.132970 10.292399 10.772409 10.196158 9.070978 39 H 11.197528 12.256422 12.572971 11.906923 10.862530 40 H 9.953283 10.702925 10.545665 9.652830 8.857233 41 H 7.525254 8.352804 8.289562 7.414308 6.509784 42 H 4.049014 5.000463 5.090790 4.175688 2.936388 43 H 4.385800 5.613220 6.100856 5.457428 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017363 4.726797 3.020260 2.506568 1.401971 27 C 7.216054 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212083 4.262998 2.793626 29 C 6.470855 5.547499 4.963375 3.756133 2.422470 30 C 5.105431 4.162890 3.787026 2.477020 1.402691 31 C 8.790546 7.742589 6.616550 5.692885 4.223534 32 H 6.501452 7.733806 9.821232 9.944520 11.277497 33 H 4.635416 5.285587 6.666400 7.256895 8.706716 34 H 3.894496 4.639281 6.312083 6.646730 8.019757 35 H 6.067694 7.171091 9.302610 9.049670 10.103814 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934251 38 H 6.195710 4.838895 2.719186 2.743833 2.166941 39 H 8.151408 6.875379 5.063055 4.654783 3.407539 40 H 6.956493 6.192482 5.909179 4.626395 3.408206 41 H 4.477771 3.773642 4.057912 2.666283 2.149701 42 H 2.690728 3.866111 6.056715 5.867449 7.059326 43 H 2.820217 3.519245 5.223540 5.417550 6.738223 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794165 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420418 13.664160 13.870039 12.863057 11.538406 33 H 9.557459 10.913772 11.474724 10.784904 9.411536 34 H 9.054531 10.335231 10.688797 9.836330 8.484081 35 H 11.390125 12.426242 12.313236 11.139746 9.978561 36 H 6.241295 7.313425 7.305262 6.220373 4.923231 37 H 2.887665 4.217662 5.257628 5.292797 4.303302 38 H 1.085140 2.132294 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225092 9.381036 9.523519 8.542068 7.259382 43 H 7.701681 8.964510 9.365209 8.597053 7.273630 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895960 4.163883 0.000000 34 H 12.076901 4.921637 3.519128 0.000000 35 H 13.528544 5.488208 6.994697 4.271827 0.000000 36 H 8.621900 6.661860 5.415043 4.527347 5.884891 37 H 6.589089 10.683062 7.294754 7.066485 10.235854 38 H 4.580393 12.427822 9.278523 8.987565 11.685040 39 H 2.670579 14.555082 11.632509 11.166598 13.417382 40 H 2.673299 13.200180 11.418766 10.337349 11.238882 41 H 4.597573 10.783627 8.981111 7.902386 9.074316 42 H 10.847447 4.590775 3.833081 4.505560 6.125113 43 H 10.742823 5.157643 2.779358 4.413972 7.179399 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589905 2.231004 0.000000 39 H 8.312698 4.667901 2.458134 0.000000 40 H 6.550916 6.316550 4.964168 4.306403 0.000000 41 H 4.122234 4.783358 4.303150 4.963180 2.484411 42 H 2.691283 7.031943 8.364496 10.294982 8.910068 43 H 3.393561 6.049997 7.616076 9.763024 9.160931 41 42 43 41 H 0.000000 42 H 6.560711 0.000000 43 H 6.801601 1.784663 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): 0.3397135 0.0578700 0.0550343 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 2815.7467564927 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7019245814 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000033 -0.000019 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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1925 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2321 24. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 6 cycles NFock= 6 Conv=0.99D-09 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000631 -0.000000043 -0.000000113 2 9 -0.000000697 -0.000000210 0.000000292 3 9 -0.000000853 0.000000319 0.000000054 4 8 0.000000173 0.000000187 -0.000000159 5 1 0.000000177 0.000000016 -0.000000034 6 7 -0.000000383 0.000000875 -0.000000411 7 7 -0.000000726 0.000000852 -0.000000325 8 7 -0.000000333 0.000000753 -0.000000369 9 7 0.000000236 -0.000000182 0.000000097 10 7 0.000000854 -0.000000985 0.000000379 11 6 -0.000000725 0.000000903 -0.000000345 12 6 -0.000000217 0.000000762 -0.000000437 13 6 -0.000000248 0.000000600 -0.000000310 14 6 -0.000000190 0.000000273 -0.000000129 15 6 -0.000000491 0.000000103 0.000000052 16 6 -0.000000460 0.000000003 0.000000104 17 6 -0.000000735 -0.000000078 0.000000225 18 6 -0.000001080 -0.000000110 0.000000309 19 6 -0.000001097 0.000000019 0.000000232 20 6 -0.000000801 0.000000145 0.000000053 21 6 -0.000000108 0.000000103 -0.000000026 22 6 0.000000173 -0.000000024 -0.000000063 23 6 0.000000790 -0.000000215 -0.000000038 24 6 0.000000518 -0.000000256 0.000000006 25 6 0.000000624 -0.000000440 0.000000106 26 6 0.000000966 -0.000000496 0.000000042 27 6 0.000001037 -0.000000687 0.000000125 28 6 0.000000744 -0.000000717 0.000000234 29 6 0.000000390 -0.000000614 0.000000242 30 6 0.000000342 -0.000000509 0.000000191 31 6 0.000000769 -0.000000830 0.000000397 32 1 -0.000000953 0.000000984 -0.000000351 33 1 0.000000100 0.000000731 -0.000000453 34 1 -0.000000204 0.000000003 0.000000045 35 1 -0.000001258 -0.000000212 0.000000412 36 1 -0.000000329 0.000000110 0.000000024 37 1 0.000001108 -0.000000272 -0.000000077 38 1 0.000001199 -0.000000423 -0.000000023 39 1 0.000001294 -0.000000695 0.000000124 40 1 0.000000173 -0.000000687 0.000000375 41 1 0.000000073 -0.000000439 0.000000242 42 1 -0.000000466 0.000000673 -0.000000290 43 1 -0.000000015 0.000000711 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001294 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000017 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 DE= -1.55D-11 DEPred=-3.57D-12 R= 4.33D+00 Trust test= 4.33D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -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 0 Eigenvalues --- 0.00037 0.00235 0.00568 0.00613 0.01059 Eigenvalues --- 0.01324 0.01345 0.01521 0.01578 0.01794 Eigenvalues --- 0.01828 0.01843 0.01914 0.02019 0.02055 Eigenvalues --- 0.02062 0.02087 0.02123 0.02128 0.02166 Eigenvalues --- 0.02167 0.02168 0.02195 0.02200 0.02287 Eigenvalues --- 0.02317 0.02373 0.02451 0.02462 0.02492 Eigenvalues --- 0.02546 0.03923 0.04654 0.05384 0.05510 Eigenvalues --- 0.05734 0.06245 0.06522 0.07278 0.07323 Eigenvalues --- 0.08092 0.08336 0.09260 0.12663 0.13214 Eigenvalues --- 0.14974 0.15674 0.15850 0.15863 0.15967 Eigenvalues --- 0.15999 0.16004 0.16010 0.16014 0.16141 Eigenvalues --- 0.16256 0.16436 0.19321 0.21154 0.22036 Eigenvalues --- 0.22977 0.23051 0.23400 0.23588 0.23746 Eigenvalues --- 0.23950 0.24443 0.24676 0.24888 0.24945 Eigenvalues --- 0.25038 0.25252 0.25749 0.25917 0.25997 Eigenvalues --- 0.27002 0.30087 0.32398 0.33428 0.34347 Eigenvalues --- 0.34422 0.34905 0.35060 0.35265 0.35297 Eigenvalues --- 0.35316 0.35387 0.35436 0.35604 0.35768 Eigenvalues --- 0.35918 0.36000 0.36367 0.37546 0.40048 Eigenvalues --- 0.40684 0.41315 0.41547 0.42028 0.42359 Eigenvalues --- 0.43326 0.43765 0.44900 0.45164 0.45452 Eigenvalues --- 0.45805 0.46490 0.46681 0.46848 0.48495 Eigenvalues --- 0.49179 0.51371 0.51798 0.52250 0.53222 Eigenvalues --- 0.53640 0.54095 0.54471 0.56437 0.57782 Eigenvalues --- 0.60291 0.66397 1.26260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.80083373D-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= 3.74370720D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 -0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 -0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 -0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65013 0.00000 0.00000 0.00000 0.00000 2.65013 R43 2.70214 0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 0.00000 0.00000 0.00000 0.00000 2.61898 R45 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 -0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 -0.00000 0.00000 0.00000 0.00000 1.78693 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A6 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 -0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 -0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 -0.00000 0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 -0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90507 -0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 -0.00000 0.00000 -0.00000 -0.00000 1.95144 A26 1.86712 0.00000 0.00000 0.00000 0.00000 1.86713 A27 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A28 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A29 2.07149 -0.00000 0.00000 -0.00000 -0.00000 2.07149 A30 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A31 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A32 2.07156 -0.00000 0.00000 0.00000 0.00000 2.07156 A33 2.06822 -0.00000 0.00000 0.00000 0.00000 2.06822 A34 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A35 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A37 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 A38 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A39 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A40 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 A41 2.10255 -0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11943 0.00000 0.00000 -0.00000 -0.00000 2.11943 A43 2.22333 0.00000 0.00000 -0.00000 -0.00000 2.22333 A44 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A45 2.01210 -0.00000 0.00000 0.00000 0.00000 2.01210 A46 1.96708 -0.00000 0.00000 0.00000 0.00000 1.96708 A47 2.19504 0.00000 0.00000 -0.00000 -0.00000 2.19504 A48 2.11970 0.00000 0.00000 -0.00000 -0.00000 2.11970 A49 1.94895 0.00000 0.00000 -0.00000 -0.00000 1.94895 A50 2.10252 0.00000 0.00000 0.00000 0.00000 2.10253 A51 2.23157 -0.00000 0.00000 -0.00000 -0.00000 2.23157 A52 2.00110 0.00000 0.00000 0.00000 0.00000 2.00110 A53 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A54 2.18674 -0.00000 0.00000 -0.00000 -0.00000 2.18674 A55 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10471 0.00000 0.00000 -0.00000 -0.00000 2.10471 A59 2.10629 -0.00000 0.00000 -0.00000 -0.00000 2.10629 A60 2.07211 0.00000 0.00000 0.00000 0.00000 2.07211 A61 2.08825 -0.00000 0.00000 -0.00000 -0.00000 2.08825 A62 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A64 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A65 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A68 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D2 3.07904 -0.00000 0.00000 -0.00000 -0.00000 3.07903 D3 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12418 0.00000 0.00000 -0.00000 -0.00000 3.12417 D5 -2.87971 -0.00000 0.00000 -0.00001 -0.00001 -2.87971 D6 -0.81821 -0.00000 0.00000 -0.00001 -0.00001 -0.81822 D7 1.28150 0.00000 0.00000 -0.00001 -0.00001 1.28149 D8 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01167 D11 3.12936 0.00000 0.00000 0.00000 0.00000 3.12936 D12 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D13 -3.02420 -0.00000 0.00000 -0.00000 -0.00000 -3.02420 D14 0.00522 0.00000 0.00000 0.00000 0.00000 0.00522 D15 -3.12786 0.00000 0.00000 0.00000 0.00000 -3.12786 D16 0.01593 0.00000 0.00000 0.00000 0.00000 0.01593 D17 -3.12512 0.00000 0.00000 0.00000 0.00000 -3.12512 D18 3.01421 0.00000 0.00000 0.00000 0.00000 3.01421 D19 -0.12685 0.00000 0.00000 -0.00000 -0.00000 -0.12685 D20 1.74610 0.00000 0.00000 0.00000 0.00000 1.74610 D21 -0.36345 0.00000 0.00000 0.00000 0.00000 -0.36344 D22 -2.45194 0.00000 0.00000 0.00000 0.00000 -2.45194 D23 -1.23844 0.00000 0.00000 0.00000 0.00000 -1.23844 D24 2.93520 0.00000 0.00000 0.00000 0.00000 2.93520 D25 0.84670 0.00000 0.00000 0.00000 0.00000 0.84670 D26 0.01234 0.00000 0.00000 0.00000 0.00000 0.01235 D27 -3.07622 0.00000 0.00000 0.00001 0.00001 -3.07621 D28 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D29 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D30 1.20773 0.00000 0.00000 -0.00000 -0.00000 1.20772 D31 -0.88532 -0.00000 0.00000 0.00000 0.00000 -0.88532 D32 -2.94760 -0.00000 0.00000 -0.00000 -0.00000 -2.94760 D33 -2.99460 0.00000 0.00000 -0.00000 -0.00000 -2.99460 D34 1.19554 0.00000 0.00000 -0.00000 -0.00000 1.19554 D35 -0.86674 -0.00000 0.00000 -0.00000 -0.00000 -0.86674 D36 -0.89469 0.00000 0.00000 -0.00000 -0.00000 -0.89469 D37 -2.98774 -0.00000 0.00000 -0.00000 -0.00000 -2.98774 D38 1.23317 -0.00000 0.00000 -0.00000 -0.00000 1.23317 D39 -0.08496 0.00000 0.00000 -0.00000 -0.00000 -0.08496 D40 -3.11751 0.00000 0.00000 -0.00000 -0.00000 -3.11752 D41 1.93042 -0.00000 0.00000 -0.00000 -0.00000 1.93042 D42 -1.10213 -0.00000 0.00000 -0.00000 -0.00000 -1.10213 D43 -2.23833 -0.00000 0.00000 -0.00001 -0.00001 -2.23834 D44 1.01230 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10546 D64 0.09118 -0.00000 0.00000 -0.00000 -0.00000 0.09118 D65 0.09010 0.00000 0.00000 -0.00000 -0.00000 0.09010 D66 -2.99644 -0.00000 0.00000 -0.00000 -0.00000 -2.99644 D67 -0.03922 0.00000 0.00000 0.00000 0.00000 -0.03922 D68 3.04467 0.00000 0.00000 0.00000 0.00000 3.04468 D69 3.04017 0.00000 0.00000 0.00000 0.00000 3.04017 D70 -0.04410 -0.00000 0.00000 0.00000 0.00000 -0.04410 D71 0.07166 0.00000 0.00000 -0.00000 -0.00000 0.07166 D72 -3.13023 -0.00000 0.00000 -0.00001 -0.00001 -3.13024 D73 -3.07123 0.00000 0.00000 0.00000 0.00000 -3.07123 D74 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D75 0.00763 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13342 0.00000 0.00000 -0.00000 -0.00000 3.13342 D77 -3.11538 -0.00000 0.00000 0.00000 0.00000 -3.11537 D78 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D79 -2.98344 0.00000 0.00000 0.00005 0.00005 -2.98339 D80 0.15596 0.00000 0.00000 0.00005 0.00005 0.15601 D81 0.17474 0.00000 0.00000 0.00005 0.00005 0.17479 D82 -2.96903 -0.00000 0.00000 0.00005 0.00005 -2.96898 D83 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D84 0.01647 -0.00000 0.00000 0.00000 0.00000 0.01647 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12294 0.00000 0.00000 0.00001 0.00001 -3.12293 D87 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D89 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D90 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D91 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D93 3.12665 -0.00000 0.00000 -0.00000 -0.00000 3.12665 D94 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D95 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.795060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184291 5.327270 7.763833 2 9 0 -0.091044 7.405858 1.286564 3 9 0 2.995543 10.136960 4.854867 4 8 0 2.694546 5.903337 5.077579 5 1 0 1.744042 5.734026 5.026044 6 7 0 4.827403 6.201747 1.542023 7 7 0 4.811182 8.212065 2.581785 8 7 0 4.680979 7.209796 3.479013 9 7 0 1.876910 7.709044 8.781206 10 7 0 -0.081249 9.166746 15.977938 11 6 0 4.898791 7.555534 1.439859 12 6 0 4.681036 6.023325 2.841300 13 6 0 4.408456 7.491501 4.862921 14 6 0 2.904466 7.296050 5.174688 15 6 0 2.055713 8.087005 4.125158 16 6 0 1.302612 7.385020 3.180507 17 6 0 0.628571 8.093677 2.194384 18 6 0 0.631428 9.492798 2.165030 19 6 0 1.414037 10.162244 3.082683 20 6 0 2.129854 9.476744 4.024080 21 6 0 2.547314 7.824947 6.503932 22 6 0 2.193385 7.100950 7.629115 23 6 0 1.759424 5.486596 9.392354 24 6 0 1.643064 6.831174 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209700 6.440078 12.204942 27 6 0 0.859464 6.913503 13.460354 28 6 0 0.573989 8.275060 13.633226 29 6 0 0.643976 9.155317 12.543754 30 6 0 0.994636 8.671402 11.293315 31 6 0 0.212727 8.767194 14.926259 32 1 0 5.026493 8.072729 0.498835 33 1 0 4.572961 5.083875 3.362221 34 1 0 1.278171 6.302163 3.151689 35 1 0 -0.021719 10.001331 1.456119 36 1 0 2.557254 8.902120 6.630345 37 1 0 1.596420 4.609769 10.005159 38 1 0 1.441278 5.386077 12.090996 39 1 0 0.809354 6.238528 14.308297 40 1 0 0.422288 10.208169 12.684339 41 1 0 1.051713 9.341830 10.442558 42 1 0 4.706672 8.519524 5.056608 43 1 0 4.980612 6.812654 5.499974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173053 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802634 4.488460 4.580543 0.966840 0.000000 6 N 6.816280 5.070134 5.460453 4.139841 4.675926 7 N 6.486619 5.134139 3.488362 4.004917 4.639227 8 N 5.304435 5.255233 3.647185 2.864989 3.632739 9 N 2.608137 7.754638 4.749974 4.200709 4.244949 10 N 9.345896 14.796530 11.581480 11.712075 11.621499 11 C 7.233693 4.994432 4.684911 4.563053 5.111854 12 C 5.563233 5.205895 4.880301 2.993574 3.671884 13 C 4.248070 5.748318 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568657 3.623553 2.370247 2.466499 2.538748 16 C 5.100840 2.351538 3.639048 2.780602 2.515283 17 C 6.410307 1.347248 4.105573 4.168772 3.851042 18 C 7.149098 2.376759 3.638572 5.061979 4.853007 19 C 6.773730 3.617869 2.375381 4.874177 4.847129 20 C 5.586309 4.088392 1.369492 3.768020 3.893677 21 C 2.820908 5.861526 2.875018 2.397653 2.683532 22 C 1.778812 6.748299 4.190139 2.862826 2.974285 23 C 1.690555 8.532972 6.613823 4.434570 4.373342 24 C 2.562912 8.675264 6.073662 4.894889 4.867587 25 C 3.991944 9.916746 7.073834 6.352127 6.299990 26 C 4.680985 11.037918 8.419012 7.300148 7.233299 27 C 6.059840 12.220763 9.434400 8.640537 8.562198 28 C 6.762567 12.395073 9.294632 9.128030 9.050385 29 C 6.314599 11.416006 8.100152 8.397856 8.332547 30 C 5.005571 10.144721 6.899644 7.013362 6.961930 31 C 8.186604 13.710827 10.538181 10.552611 10.467058 32 H 8.270178 5.220576 5.230757 5.577556 6.061322 33 H 5.013898 5.608289 5.499991 2.672529 3.345712 34 H 4.800348 2.563509 4.533856 2.423682 2.013212 35 H 8.154789 2.601929 4.546840 6.106278 5.837137 36 H 3.768746 6.148843 2.206637 3.379738 3.643064 37 H 2.425684 9.310184 7.683286 5.211549 5.106597 38 H 4.390884 11.097895 8.794782 7.143266 7.079992 39 H 6.749138 13.104919 10.456793 9.427219 9.342826 40 H 7.151168 11.748435 8.241804 9.030921 8.967412 41 H 4.957317 9.427942 5.969337 6.580664 6.544784 42 H 4.886917 6.202545 2.363210 3.300534 4.066585 43 H 3.892408 6.620152 3.925261 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533246 14.293503 13.517825 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451619 12 C 1.319613 2.207911 1.346993 6.781390 14.322420 13 C 3.587108 2.425898 1.438342 4.670012 12.104029 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674785 12.092182 16 C 4.063117 3.654112 3.396052 5.639383 12.994763 17 C 4.651361 4.202181 4.342065 6.715096 13.843471 18 C 5.368925 4.391389 4.830891 6.964682 13.835124 19 C 5.450710 3.949011 4.421192 6.221383 13.019773 20 C 4.915586 3.296839 3.456065 5.081239 12.160584 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839764 1.340615 8.896310 23 C 8.458820 7.945141 6.817074 2.307938 7.765404 24 C 8.842585 7.973418 6.993910 1.340788 6.855671 25 C 10.263057 9.273006 8.353909 2.435303 5.386328 26 C 11.262434 10.426685 9.422530 3.711793 4.830815 27 C 12.581644 11.646700 10.692004 4.854123 3.507174 28 C 12.984119 11.836052 11.005008 5.055697 2.592704 29 C 12.135186 10.839565 10.111972 4.215282 3.509943 30 C 10.764618 9.521962 8.762918 2.831118 4.832038 31 C 14.388000 13.184840 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336723 33 H 2.151163 3.232863 2.131864 6.597393 14.053036 34 H 3.898481 4.056437 3.536953 5.833461 13.212363 35 H 6.161022 5.274990 5.830963 7.906723 14.545904 36 H 6.191657 4.684785 4.159935 2.551960 9.716441 37 H 9.197734 8.855378 7.672367 3.343985 7.697708 38 H 11.109095 10.477001 9.380184 4.067021 5.632040 39 H 13.383715 12.546735 11.541501 5.818147 3.486450 40 H 12.633593 11.194124 10.576612 4.857571 3.490832 41 H 10.165406 8.786451 8.136836 2.471241 5.652848 42 H 4.211767 2.496038 2.050575 4.747321 11.942300 43 H 4.007750 3.240815 2.081294 4.604668 11.872318 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658281 3.533854 2.559416 1.397250 17 C 4.369632 4.596447 4.665966 3.833813 2.400972 18 C 4.742283 5.375305 5.054676 4.364681 2.801240 19 C 4.651593 5.278466 4.389609 3.848757 2.409381 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443136 22 C 6.769989 5.502077 3.565235 2.562794 3.642661 23 C 8.796493 7.193066 5.617186 4.730111 5.881604 24 C 8.970544 7.606005 5.668890 4.785320 5.794921 25 C 10.326593 9.031667 6.987858 6.152008 7.068649 26 C 11.434187 9.995081 8.077302 7.282128 8.289211 27 C 12.697270 11.320828 9.319082 8.542871 9.484409 28 C 12.957617 11.764515 9.603924 8.828162 9.624668 29 C 11.998301 10.965621 8.714057 7.929049 8.602735 30 C 10.657306 9.593665 7.375385 6.555656 7.269792 31 C 14.328653 13.173490 10.977354 10.222664 10.978299 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992167 34 H 4.196449 3.428350 3.760522 2.779420 2.176665 35 H 5.494871 6.313411 6.126337 5.450583 3.886404 36 H 5.851259 5.211024 2.922428 2.195212 2.681776 37 H 9.640930 7.926782 6.531044 5.679836 6.846643 38 H 11.406474 9.821354 8.092096 7.322856 8.433690 39 H 13.566676 12.104886 10.185215 9.430305 10.424328 40 H 12.390072 11.512397 9.189364 8.428315 8.968110 41 H 9.951856 9.053374 6.769327 5.947130 6.518600 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008716 22 C 4.545799 5.741991 6.165783 5.536149 4.317952 23 C 6.511508 7.738635 8.340038 7.860847 6.699019 24 C 6.618795 7.744166 8.118011 7.472116 6.341966 25 C 7.927737 8.971387 9.227998 8.517957 7.456454 26 C 9.074248 10.162843 10.509678 9.854536 8.774652 27 C 10.300193 11.329970 11.588318 10.888430 9.860394 28 C 10.515817 11.440411 11.532810 10.750865 9.808182 29 C 9.551866 10.403691 10.384217 9.545614 8.654247 30 C 8.219932 9.124600 9.172361 8.355416 7.401288 31 C 11.876908 12.756457 12.788697 11.985808 11.092175 32 H 4.640215 4.713495 4.910131 4.908379 4.773795 33 H 4.002933 5.097153 6.033867 5.987218 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904197 4.898647 3.934560 2.702865 37 H 7.373209 8.607122 9.286700 8.876029 7.729508 38 H 9.133007 10.292450 10.772456 10.196186 9.070988 39 H 11.197565 12.256474 12.573022 11.906955 10.862545 40 H 9.953289 10.702934 10.545680 9.652847 8.857248 41 H 7.525253 8.352803 8.289566 7.414318 6.509796 42 H 4.049010 5.000458 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429706 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017357 4.726794 3.020261 2.506567 1.401971 27 C 7.216050 5.984800 4.403932 3.776174 2.422203 28 C 7.411036 6.328533 5.212080 4.262997 2.793625 29 C 6.470860 5.547501 4.963372 3.756133 2.422469 30 C 5.105437 4.162893 3.787022 2.477020 1.402691 31 C 8.790547 7.742589 6.616548 5.692885 4.223533 32 H 6.501454 7.733805 9.821227 9.944516 11.277494 33 H 4.635414 5.285580 6.666384 7.256882 8.706703 34 H 3.894499 4.639292 6.312104 6.646748 8.019777 35 H 6.067701 7.171108 9.302641 9.049700 10.103850 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934249 38 H 6.195699 4.838888 2.719189 2.743830 2.166940 39 H 8.151402 6.875375 5.063056 4.654782 3.407539 40 H 6.956502 6.192486 5.909175 4.626395 3.408206 41 H 4.477782 3.773648 4.057907 2.666283 2.149701 42 H 2.690727 3.866104 6.056700 5.867435 7.059313 43 H 2.820215 3.519232 5.223515 5.417528 6.738201 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420402 13.664147 13.870038 12.863068 11.538417 33 H 9.557433 10.913748 11.474711 10.784902 9.411536 34 H 9.054563 10.335262 10.688818 9.836340 8.484089 35 H 11.390176 12.426296 12.313278 11.139773 9.978583 36 H 6.241288 7.313420 7.305264 6.220381 4.923240 37 H 2.887668 4.217662 5.257622 5.292789 4.303295 38 H 1.085141 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225058 9.381005 9.523508 8.542077 7.259393 43 H 7.701636 8.964469 9.365189 8.597053 7.273634 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895947 4.163882 0.000000 34 H 12.076923 4.921631 3.519118 0.000000 35 H 13.528590 5.488200 6.994690 4.271828 0.000000 36 H 8.621902 6.661865 5.415044 4.527348 5.884894 37 H 6.589083 10.683055 7.294737 7.066508 10.235887 38 H 4.580394 12.427793 9.278484 8.987604 11.685099 39 H 2.670579 14.555061 11.632478 11.166636 13.417446 40 H 2.673299 13.200201 11.418772 10.337352 11.238899 41 H 4.597573 10.783650 8.981121 7.902381 9.074320 42 H 10.847437 4.590774 3.833081 4.505556 6.125109 43 H 10.742803 5.157643 2.779360 4.413968 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589891 2.231017 0.000000 39 H 8.312691 4.667904 2.458135 0.000000 40 H 6.550930 6.316540 4.964169 4.306403 0.000000 41 H 4.122252 4.783349 4.303149 4.963181 2.484412 42 H 2.691287 7.031927 8.364443 10.294939 8.910092 43 H 3.393564 6.049971 7.616009 9.762970 9.160947 41 42 43 41 H 0.000000 42 H 6.560744 0.000000 43 H 6.801626 1.784663 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): 0.3397145 0.0578700 0.0550342 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 2815.7464496569 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016177161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000050 0.000029 -0.000017 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3200 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3013 2896. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000627 -0.000000030 -0.000000126 2 9 -0.000000712 -0.000000231 0.000000277 3 9 -0.000000868 0.000000261 -0.000000015 4 8 0.000000098 0.000000228 -0.000000161 5 1 0.000000179 0.000000000 -0.000000050 6 7 -0.000000416 0.000000905 -0.000000426 7 7 -0.000000705 0.000000835 -0.000000346 8 7 -0.000000404 0.000000742 -0.000000340 9 7 0.000000189 -0.000000136 0.000000038 10 7 0.000000843 -0.000000979 0.000000383 11 6 -0.000000706 0.000000903 -0.000000369 12 6 -0.000000155 0.000000764 -0.000000412 13 6 -0.000000270 0.000000634 -0.000000275 14 6 -0.000000147 0.000000239 -0.000000116 15 6 -0.000000477 0.000000146 0.000000044 16 6 -0.000000430 -0.000000011 0.000000117 17 6 -0.000000743 -0.000000103 0.000000230 18 6 -0.000001036 -0.000000066 0.000000308 19 6 -0.000001083 -0.000000013 0.000000246 20 6 -0.000000811 0.000000177 0.000000140 21 6 -0.000000097 0.000000124 -0.000000074 22 6 0.000000235 -0.000000064 -0.000000030 23 6 0.000000812 -0.000000208 -0.000000064 24 6 0.000000575 -0.000000299 0.000000100 25 6 0.000000614 -0.000000409 0.000000093 26 6 0.000000967 -0.000000478 0.000000032 27 6 0.000001023 -0.000000677 0.000000127 28 6 0.000000744 -0.000000710 0.000000226 29 6 0.000000407 -0.000000613 0.000000259 30 6 0.000000345 -0.000000526 0.000000213 31 6 0.000000787 -0.000000849 0.000000360 32 1 -0.000000965 0.000000983 -0.000000354 33 1 0.000000096 0.000000736 -0.000000447 34 1 -0.000000211 -0.000000013 0.000000051 35 1 -0.000001281 -0.000000212 0.000000419 36 1 -0.000000338 0.000000107 0.000000016 37 1 0.000001073 -0.000000296 -0.000000093 38 1 0.000001172 -0.000000432 -0.000000007 39 1 0.000001280 -0.000000697 0.000000117 40 1 0.000000171 -0.000000691 0.000000375 41 1 0.000000072 -0.000000430 0.000000243 42 1 -0.000000447 0.000000678 -0.000000292 43 1 -0.000000006 0.000000710 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000014 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 51 DE= 1.41D-11 DEPred=-3.80D-12 R=-3.71D+00 Trust test=-3.71D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -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 0 Eigenvalues --- 0.00030 0.00271 0.00567 0.00616 0.01061 Eigenvalues --- 0.01320 0.01343 0.01524 0.01579 0.01794 Eigenvalues --- 0.01829 0.01839 0.01920 0.02020 0.02056 Eigenvalues --- 0.02062 0.02091 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02170 0.02195 0.02200 0.02287 Eigenvalues --- 0.02322 0.02373 0.02451 0.02462 0.02495 Eigenvalues --- 0.02547 0.03937 0.04657 0.05383 0.05514 Eigenvalues --- 0.05735 0.06258 0.06529 0.07254 0.07329 Eigenvalues --- 0.08095 0.08336 0.09263 0.12671 0.13216 Eigenvalues --- 0.15002 0.15668 0.15854 0.15855 0.15967 Eigenvalues --- 0.15999 0.16004 0.16009 0.16013 0.16140 Eigenvalues --- 0.16257 0.16439 0.19254 0.21131 0.22037 Eigenvalues --- 0.22980 0.23059 0.23406 0.23605 0.23747 Eigenvalues --- 0.23950 0.24440 0.24688 0.24888 0.24944 Eigenvalues --- 0.25037 0.25253 0.25760 0.25924 0.26008 Eigenvalues --- 0.27005 0.30117 0.32422 0.33433 0.34349 Eigenvalues --- 0.34429 0.34905 0.35060 0.35266 0.35296 Eigenvalues --- 0.35316 0.35387 0.35436 0.35605 0.35768 Eigenvalues --- 0.35923 0.36000 0.36376 0.37508 0.40027 Eigenvalues --- 0.40695 0.41333 0.41553 0.42020 0.42358 Eigenvalues --- 0.43333 0.43764 0.44905 0.45174 0.45454 Eigenvalues --- 0.45806 0.46491 0.46690 0.46851 0.48513 Eigenvalues --- 0.49196 0.51369 0.51813 0.52254 0.53229 Eigenvalues --- 0.53612 0.54085 0.54464 0.56434 0.57775 Eigenvalues --- 0.60297 0.66430 1.26260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.53720830D-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: 0.35209 0.64791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 -0.00000 0.00000 -0.00000 3.36147 R2 3.19469 0.00000 -0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 -0.00000 0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 -0.00000 0.00000 -0.00000 1.82706 R6 2.66789 -0.00000 -0.00000 0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 -0.00000 0.00000 2.49371 R9 2.55394 0.00000 -0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 0.00000 2.49466 R11 2.54545 0.00000 -0.00000 0.00000 -0.00000 2.54545 R12 2.71807 0.00000 0.00000 -0.00000 0.00000 2.71807 R13 2.53339 0.00000 -0.00000 0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 -0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 0.00000 2.04021 R18 2.92596 -0.00000 -0.00000 0.00000 -0.00000 2.92596 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 0.00000 -0.00000 0.00000 2.95638 R22 2.78642 -0.00000 -0.00000 0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 0.00000 2.63689 R25 2.62459 0.00000 -0.00000 0.00000 -0.00000 2.62459 R26 2.04755 0.00000 0.00000 -0.00000 0.00000 2.04755 R27 2.64454 0.00000 0.00000 -0.00000 0.00000 2.64454 R28 2.60667 -0.00000 -0.00000 0.00000 -0.00000 2.60667 R29 2.05951 0.00000 0.00000 -0.00000 0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 0.00000 2.58315 R31 2.61539 0.00000 0.00000 -0.00000 0.00000 2.61539 R32 2.04962 0.00000 0.00000 -0.00000 0.00000 2.04962 R33 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 -0.00000 -0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 -0.00000 0.00000 -0.00000 0.00000 2.77713 R36 2.64934 -0.00000 0.00000 -0.00000 0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 0.00000 2.65070 R38 2.62043 0.00000 -0.00000 0.00000 -0.00000 2.62043 R39 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 0.00000 -0.00000 0.00000 0.00000 2.64913 R41 2.05025 0.00000 -0.00000 0.00000 0.00000 2.05025 R42 2.65013 0.00000 -0.00000 0.00000 -0.00000 2.65013 R43 2.70214 0.00000 -0.00000 0.00000 0.00000 2.70214 R44 2.61898 0.00000 -0.00000 0.00000 -0.00000 2.61898 R45 2.05051 0.00000 -0.00000 0.00000 0.00000 2.05051 R46 2.04974 0.00000 -0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 0.00000 0.00000 -0.00000 0.00000 1.55106 A2 1.89927 0.00000 0.00000 -0.00000 0.00000 1.89927 A3 1.78693 0.00000 -0.00000 0.00000 0.00000 1.78693 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 -0.00000 -0.00000 0.00000 0.00000 1.91656 A6 2.10803 0.00000 0.00000 -0.00000 0.00000 2.10803 A7 2.24983 -0.00000 -0.00000 0.00000 -0.00000 2.24983 A8 1.95651 0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 -0.00000 -0.00000 0.00000 -0.00000 2.01169 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 0.00000 0.00000 -0.00000 0.00000 2.12085 A12 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 -0.00000 -0.00000 0.00000 -0.00000 2.13889 A15 1.93163 -0.00000 -0.00000 0.00000 -0.00000 1.93163 A16 1.88018 -0.00000 0.00000 -0.00000 0.00000 1.88018 A17 1.91777 0.00000 -0.00000 0.00000 -0.00000 1.91777 A18 1.92809 0.00000 0.00000 -0.00000 0.00000 1.92809 A19 1.88893 0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 -0.00000 -0.00000 0.00000 -0.00000 1.91746 A21 1.82875 0.00000 0.00000 -0.00000 0.00000 1.82875 A22 1.95189 -0.00000 -0.00000 0.00000 -0.00000 1.95189 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0.00000 0.07750 D59 3.13810 0.00000 -0.00000 -0.00000 -0.00000 3.13810 D60 -0.05677 0.00000 -0.00000 0.00000 -0.00000 -0.05677 D61 0.06503 -0.00000 0.00000 -0.00000 0.00000 0.06503 D62 -3.12984 -0.00000 -0.00000 0.00000 -0.00000 -3.12984 D63 -3.10546 -0.00000 0.00000 0.00000 0.00000 -3.10546 D64 0.09118 0.00000 0.00000 -0.00000 0.00000 0.09118 D65 0.09010 -0.00000 0.00000 -0.00000 0.00000 0.09010 D66 -2.99644 0.00000 0.00000 -0.00000 0.00000 -2.99644 D67 -0.03922 -0.00000 -0.00000 0.00000 -0.00000 -0.03922 D68 3.04468 -0.00000 -0.00000 0.00000 -0.00000 3.04468 D69 3.04017 -0.00000 -0.00000 0.00000 -0.00000 3.04017 D70 -0.04410 0.00000 -0.00000 -0.00000 -0.00000 -0.04410 D71 0.07166 -0.00000 0.00000 -0.00000 0.00000 0.07166 D72 -3.13024 0.00000 0.00000 -0.00000 0.00000 -3.13024 D73 -3.07123 -0.00000 -0.00000 0.00000 -0.00000 -3.07123 D74 0.01006 -0.00000 0.00000 -0.00000 0.00000 0.01006 D75 0.00763 0.00000 -0.00000 0.00000 -0.00000 0.00763 D76 3.13342 -0.00000 0.00000 0.00000 0.00000 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-0.01040 D95 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D104 3.14093 -0.00000 -0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D106 0.00101 0.00000 -0.00000 0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.234057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184298 5.327270 7.763833 2 9 0 -0.091048 7.405840 1.286571 3 9 0 2.995532 10.136961 4.854865 4 8 0 2.694558 5.903337 5.077581 5 1 0 1.744055 5.734021 5.026044 6 7 0 4.827408 6.201756 1.542021 7 7 0 4.811176 8.212075 2.581781 8 7 0 4.680981 7.209805 3.479011 9 7 0 1.876911 7.709042 8.781206 10 7 0 -0.081248 9.166751 15.977936 11 6 0 4.898788 7.555543 1.439856 12 6 0 4.681044 6.023334 2.841299 13 6 0 4.408459 7.491510 4.862919 14 6 0 2.904471 7.296051 5.174689 15 6 0 2.055712 8.087000 4.125159 16 6 0 1.302612 7.385011 3.180510 17 6 0 0.628565 8.093663 2.194388 18 6 0 0.631415 9.492785 2.165034 19 6 0 1.414022 10.162236 3.082685 20 6 0 2.129845 9.476740 4.024081 21 6 0 2.547317 7.824947 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759428 5.486595 9.392353 24 6 0 1.643065 6.831173 9.767296 25 6 0 1.278258 7.310260 11.107853 26 6 0 1.209662 6.440071 12.204934 27 6 0 0.859426 6.913498 13.460346 28 6 0 0.573988 8.275062 13.633225 29 6 0 0.644012 9.155324 12.543759 30 6 0 0.994672 8.671407 11.293321 31 6 0 0.212727 8.767198 14.926257 32 1 0 5.026485 8.072738 0.498832 33 1 0 4.572977 5.083884 3.362221 34 1 0 1.278177 6.302154 3.151693 35 1 0 -0.021737 10.001314 1.456124 36 1 0 2.557254 8.902120 6.630345 37 1 0 1.596427 4.609768 10.005158 38 1 0 1.441208 5.386064 12.090984 39 1 0 0.809287 6.238519 14.308284 40 1 0 0.422353 10.208182 12.684349 41 1 0 1.051776 9.341840 10.442569 42 1 0 4.706670 8.519535 5.056605 43 1 0 4.980620 6.812667 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173046 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816282 5.070137 5.460452 4.139841 4.675923 7 N 6.486621 5.134139 3.488360 4.004917 4.639224 8 N 5.304438 5.255234 3.647184 2.864989 3.632738 9 N 2.608136 7.754634 4.749974 4.200709 4.244950 10 N 9.345898 14.796524 11.581477 11.712076 11.621502 11 C 7.233695 4.994434 4.684910 4.563053 5.111851 12 C 5.563236 5.205898 4.880300 2.993574 3.671882 13 C 4.248074 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100835 2.351538 3.639048 2.780602 2.515280 17 C 6.410301 1.347248 4.105573 4.168772 3.851039 18 C 7.149092 2.376759 3.638572 5.061979 4.853004 19 C 6.773726 3.617869 2.375381 4.874177 4.847128 20 C 5.586306 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683534 22 C 1.778811 6.748295 4.190139 2.862826 2.974286 23 C 1.690555 8.532964 6.613823 4.434569 4.373341 24 C 2.562912 8.675257 6.073662 4.894890 4.867588 25 C 3.991945 9.916739 7.073834 6.352127 6.299991 26 C 4.680985 11.037899 8.419017 7.300149 7.233294 27 C 6.059841 12.220745 9.434404 8.640538 8.562195 28 C 6.762568 12.395067 9.294630 9.128030 9.050387 29 C 6.314600 11.416010 8.100145 8.397856 8.332554 30 C 5.005572 10.144727 6.899638 7.013362 6.961937 31 C 8.186606 13.710821 10.538178 10.552612 10.467060 32 H 8.270179 5.220577 5.230756 5.577555 6.061319 33 H 5.013902 5.608291 5.499991 2.672530 3.345711 34 H 4.800344 2.563509 4.533856 2.423683 2.013209 35 H 8.154782 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148844 2.206638 3.379739 3.643066 37 H 2.425683 9.310175 7.683286 5.211548 5.106595 38 H 4.390885 11.097866 8.794792 7.143268 7.079983 39 H 6.749138 13.104894 10.456799 9.427220 9.342820 40 H 7.151170 11.748449 8.241793 9.030921 8.967421 41 H 4.957319 9.427960 5.969325 6.580664 6.544796 42 H 4.886921 6.202546 2.363209 3.300534 4.066585 43 H 3.892415 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533246 14.293502 13.517825 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451618 12 C 1.319613 2.207911 1.346993 6.781392 14.322421 13 C 3.587108 2.425899 1.438342 4.670014 12.104029 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231909 3.160735 2.842362 4.674782 12.092178 16 C 4.063118 3.654112 3.396053 5.639380 12.994759 17 C 4.651363 4.202182 4.342066 6.715092 13.843466 18 C 5.368927 4.391390 4.830892 6.964677 13.835117 19 C 5.450711 3.949011 4.421192 6.221379 13.019767 20 C 4.915586 3.296838 3.456066 5.081237 12.160579 21 C 5.696852 4.545128 3.752475 2.376732 9.923031 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817077 2.307937 7.765406 24 C 8.842587 7.973420 6.993913 1.340788 6.855672 25 C 10.263059 9.273008 8.353912 2.435302 5.386328 26 C 11.262442 10.426695 9.422541 3.711796 4.830815 27 C 12.581651 11.646708 10.692013 4.854124 3.507174 28 C 12.984120 11.836052 11.005009 5.055697 2.592704 29 C 12.135181 10.839556 10.111965 4.215279 3.509944 30 C 10.764613 9.521954 8.762910 2.831115 4.832038 31 C 14.388000 13.184839 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336721 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898483 4.056437 3.536954 5.833458 13.212360 35 H 6.161025 5.274991 5.830965 7.906718 14.545895 36 H 6.191656 4.684783 4.159934 2.551961 9.716439 37 H 9.197736 8.855380 7.672370 3.343985 7.697712 38 H 11.109110 10.477020 9.380205 4.067026 5.632039 39 H 13.383726 12.546749 11.541515 5.818149 3.486450 40 H 12.633584 11.194110 10.576598 4.857568 3.490832 41 H 10.165396 8.786435 8.136820 2.471235 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942300 43 H 4.007749 3.240816 2.081294 4.604671 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533855 2.559416 1.397250 17 C 4.369633 4.596449 4.665967 3.833813 2.400972 18 C 4.742284 5.375307 5.054676 4.364681 2.801239 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246911 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617190 4.730111 5.881601 24 C 8.970545 7.606008 5.668894 4.785321 5.794919 25 C 10.326594 9.031669 6.987861 6.152008 7.068647 26 C 11.434195 9.995091 8.077315 7.282131 8.289206 27 C 12.697277 11.320836 9.319093 8.542873 9.484404 28 C 12.957617 11.764517 9.603925 8.828162 9.624665 29 C 11.998295 10.965616 8.714049 7.929046 8.602734 30 C 10.657299 9.593660 7.375376 6.555653 7.269792 31 C 14.328652 13.173491 10.977355 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428352 3.760523 2.779420 2.176666 35 H 5.494872 6.313413 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926785 6.531048 5.679835 6.846640 38 H 11.406490 9.821371 8.092120 7.322863 8.433684 39 H 13.566687 12.104898 10.185232 9.430309 10.424322 40 H 12.390060 11.512387 9.189348 8.428310 8.968110 41 H 9.951843 9.053363 6.769308 5.947124 6.518602 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545796 5.741987 6.165779 5.536147 4.317951 23 C 6.511502 7.738627 8.340031 7.860842 6.699016 24 C 6.618790 7.744160 8.118005 7.472112 6.341963 25 C 7.927732 8.971380 9.227992 8.517952 7.456451 26 C 9.074237 10.162828 10.509664 9.854527 8.774649 27 C 10.300183 11.329956 11.588304 10.888421 9.860390 28 C 10.515813 11.440405 11.532803 10.750859 9.808179 29 C 9.551868 10.403694 10.384218 9.545612 8.654244 30 C 8.219935 9.124603 9.172363 8.355415 7.401285 31 C 11.876904 12.756451 12.788690 11.985802 11.092170 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002935 5.097155 6.033869 5.987219 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904198 4.898648 3.934560 2.702865 37 H 7.373203 8.607114 9.286692 8.876024 7.729505 38 H 9.132991 10.292428 10.772437 10.196176 9.070985 39 H 11.197551 12.256455 12.573003 11.906944 10.862540 40 H 9.953296 10.702943 10.545686 9.652848 8.857245 41 H 7.525263 8.352816 8.289576 7.414321 6.509794 42 H 4.049011 5.000459 5.090786 4.175687 2.936388 43 H 4.385797 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017360 4.726796 3.020260 2.506568 1.401971 27 C 7.216053 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470857 5.547500 4.963374 3.756133 2.422470 30 C 5.105433 4.162891 3.787025 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285582 6.666388 7.256885 8.706706 34 H 3.894499 4.639289 6.312098 6.646744 8.019773 35 H 6.067699 7.171103 9.302632 9.049692 10.103842 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934250 38 H 6.195706 4.838892 2.719187 2.743832 2.166940 39 H 8.151405 6.875377 5.063055 4.654782 3.407539 40 H 6.956496 6.192484 5.909178 4.626395 3.408206 41 H 4.477775 3.773645 4.057910 2.666283 2.149701 42 H 2.690727 3.866106 6.056705 5.867439 7.059316 43 H 2.820215 3.519235 5.223522 5.417534 6.738206 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420409 13.664153 13.870037 12.863061 11.538410 33 H 9.557442 10.913757 11.474713 10.784898 9.411532 34 H 9.054551 10.335252 10.688814 9.836344 8.484093 35 H 11.390158 12.426279 12.313270 11.139774 9.978585 36 H 6.241293 7.313423 7.305263 6.220376 4.923234 37 H 2.887666 4.217662 5.257626 5.292795 4.303300 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225074 9.381018 9.523509 8.542066 7.259381 43 H 7.701654 8.964485 9.365192 8.597044 7.273623 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076920 4.921631 3.519121 0.000000 35 H 13.528581 5.488201 6.994692 4.271828 0.000000 36 H 8.621900 6.661864 5.415044 4.527349 5.884895 37 H 6.589087 10.683057 7.294741 7.066501 10.235878 38 H 4.580394 12.427808 9.278501 8.987587 11.685075 39 H 2.670579 14.555071 11.632490 11.166621 13.417423 40 H 2.673300 13.200189 11.418764 10.337360 11.238907 41 H 4.597573 10.783637 8.981112 7.902393 9.074333 42 H 10.847437 4.590774 3.833081 4.505556 6.125109 43 H 10.742805 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589900 2.231008 0.000000 39 H 8.312695 4.667902 2.458134 0.000000 40 H 6.550921 6.316546 4.964169 4.306403 0.000000 41 H 4.122240 4.783355 4.303150 4.963180 2.484411 42 H 2.691285 7.031932 8.364470 10.294959 8.910072 43 H 3.393562 6.049978 7.616041 9.762993 9.160928 41 42 43 41 H 0.000000 42 H 6.560719 0.000000 43 H 6.801603 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465257155 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016937897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000029 -0.000017 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2093 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1751 1223. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000622 -0.000000050 -0.000000126 2 9 -0.000000702 -0.000000216 0.000000293 3 9 -0.000000845 0.000000294 0.000000021 4 8 0.000000125 0.000000223 -0.000000160 5 1 0.000000170 0.000000002 -0.000000043 6 7 -0.000000399 0.000000880 -0.000000435 7 7 -0.000000712 0.000000819 -0.000000319 8 7 -0.000000383 0.000000750 -0.000000346 9 7 0.000000208 -0.000000177 0.000000049 10 7 0.000000845 -0.000000984 0.000000379 11 6 -0.000000714 0.000000913 -0.000000368 12 6 -0.000000181 0.000000787 -0.000000407 13 6 -0.000000244 0.000000620 -0.000000300 14 6 -0.000000159 0.000000233 -0.000000104 15 6 -0.000000478 0.000000131 0.000000032 16 6 -0.000000454 0.000000003 0.000000088 17 6 -0.000000743 -0.000000112 0.000000238 18 6 -0.000001060 -0.000000118 0.000000290 19 6 -0.000001086 0.000000056 0.000000237 20 6 -0.000000817 0.000000136 0.000000123 21 6 -0.000000107 0.000000109 -0.000000031 22 6 0.000000220 -0.000000025 -0.000000011 23 6 0.000000810 -0.000000208 -0.000000054 24 6 0.000000569 -0.000000258 0.000000010 25 6 0.000000622 -0.000000421 0.000000098 26 6 0.000000968 -0.000000485 0.000000073 27 6 0.000001031 -0.000000637 0.000000137 28 6 0.000000741 -0.000000717 0.000000234 29 6 0.000000388 -0.000000640 0.000000281 30 6 0.000000327 -0.000000493 0.000000220 31 6 0.000000799 -0.000000861 0.000000320 32 1 -0.000000962 0.000000984 -0.000000358 33 1 0.000000094 0.000000732 -0.000000451 34 1 -0.000000207 -0.000000008 0.000000054 35 1 -0.000001273 -0.000000205 0.000000413 36 1 -0.000000339 0.000000105 0.000000012 37 1 0.000001080 -0.000000292 -0.000000085 38 1 0.000001188 -0.000000434 -0.000000017 39 1 0.000001291 -0.000000690 0.000000108 40 1 0.000000168 -0.000000700 0.000000368 41 1 0.000000065 -0.000000438 0.000000241 42 1 -0.000000453 0.000000679 -0.000000287 43 1 -0.000000014 0.000000715 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001291 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 52 DE= 7.28D-12 DEPred=-4.23D-12 R=-1.72D+00 Trust test=-1.72D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -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 0 Eigenvalues --- 0.00040 0.00226 0.00568 0.00612 0.01057 Eigenvalues --- 0.01314 0.01346 0.01519 0.01578 0.01794 Eigenvalues --- 0.01828 0.01836 0.01910 0.02019 0.02055 Eigenvalues --- 0.02062 0.02087 0.02123 0.02128 0.02165 Eigenvalues --- 0.02166 0.02169 0.02195 0.02200 0.02287 Eigenvalues --- 0.02326 0.02374 0.02451 0.02463 0.02496 Eigenvalues --- 0.02549 0.03939 0.04657 0.05382 0.05515 Eigenvalues --- 0.05736 0.06236 0.06523 0.07262 0.07323 Eigenvalues --- 0.08093 0.08335 0.09253 0.12666 0.13207 Eigenvalues --- 0.14989 0.15657 0.15842 0.15858 0.15967 Eigenvalues --- 0.15999 0.16004 0.16009 0.16013 0.16141 Eigenvalues --- 0.16259 0.16440 0.19276 0.21094 0.22035 Eigenvalues --- 0.22979 0.23053 0.23403 0.23591 0.23748 Eigenvalues --- 0.23951 0.24438 0.24672 0.24894 0.24947 Eigenvalues --- 0.25037 0.25258 0.25755 0.25925 0.26008 Eigenvalues --- 0.26997 0.30122 0.32401 0.33435 0.34349 Eigenvalues --- 0.34413 0.34905 0.35055 0.35266 0.35296 Eigenvalues --- 0.35316 0.35387 0.35434 0.35605 0.35767 Eigenvalues --- 0.35925 0.36001 0.36359 0.37437 0.40027 Eigenvalues --- 0.40699 0.41336 0.41551 0.42020 0.42358 Eigenvalues --- 0.43333 0.43767 0.44906 0.45134 0.45452 Eigenvalues --- 0.45810 0.46492 0.46678 0.46847 0.48501 Eigenvalues --- 0.49205 0.51367 0.51816 0.52254 0.53220 Eigenvalues --- 0.53628 0.54085 0.54496 0.56440 0.57752 Eigenvalues --- 0.60268 0.66368 1.26264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.52603126D-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: 0.53454 0.46546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 -0.00000 0.00000 3.36147 R2 3.19469 -0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 0.00000 -0.00000 0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 -0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 -0.00000 0.00000 0.00000 2.55394 R10 2.49466 0.00000 -0.00000 0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 0.00000 2.54545 R12 2.71807 -0.00000 -0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 0.00000 -0.00000 0.00000 2.53339 R14 2.53372 -0.00000 -0.00000 0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04346 0.00000 -0.00000 0.00000 0.00000 2.04346 R17 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 -0.00000 0.00000 -0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 -0.00000 0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 0.00000 -0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 -0.00000 0.00000 2.60667 R29 2.05951 0.00000 -0.00000 0.00000 0.00000 2.05951 R30 2.58315 0.00000 -0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 -0.00000 0.00000 -0.00000 2.61539 R32 2.04962 0.00000 -0.00000 0.00000 -0.00000 2.04962 R33 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 -0.00000 0.00000 -0.00000 0.00000 2.04486 R35 2.77713 -0.00000 -0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 0.00000 -0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 -0.00000 0.00000 -0.00000 0.00000 2.62043 R39 2.05062 -0.00000 0.00000 -0.00000 0.00000 2.05062 R40 2.64913 -0.00000 -0.00000 0.00000 0.00000 2.64913 R41 2.05025 -0.00000 -0.00000 0.00000 0.00000 2.05025 R42 2.65013 -0.00000 0.00000 0.00000 0.00000 2.65013 R43 2.70214 -0.00000 -0.00000 0.00000 0.00000 2.70214 R44 2.61898 -0.00000 0.00000 -0.00000 0.00000 2.61898 R45 2.05051 -0.00000 -0.00000 0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 -0.00000 0.00000 2.04974 A1 1.55106 -0.00000 -0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 0.00000 -0.00000 0.00000 0.00000 1.89927 A3 1.78693 -0.00000 -0.00000 0.00000 0.00000 1.78693 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-0.00000 -0.01041 D95 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 0.00000 -0.00000 0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 -0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 -0.00000 0.00000 0.00220 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 -0.00000 0.00000 0.00132 D104 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 D105 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.707251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184296 5.327270 7.763833 2 9 0 -0.091049 7.405849 1.286572 3 9 0 2.995539 10.136960 4.854866 4 8 0 2.694555 5.903337 5.077580 5 1 0 1.744051 5.734023 5.026044 6 7 0 4.827404 6.201752 1.542020 7 7 0 4.811178 8.212071 2.581782 8 7 0 4.680980 7.209801 3.479010 9 7 0 1.876913 7.709043 8.781206 10 7 0 -0.081253 9.166749 15.977935 11 6 0 4.898787 7.555539 1.439856 12 6 0 4.681040 6.023330 2.841298 13 6 0 4.408460 7.491505 4.862919 14 6 0 2.904470 7.296050 5.174689 15 6 0 2.055713 8.087002 4.125160 16 6 0 1.302612 7.385015 3.180511 17 6 0 0.628567 8.093670 2.194389 18 6 0 0.631420 9.492791 2.165035 19 6 0 1.414029 10.162239 3.082687 20 6 0 2.129850 9.476742 4.024082 21 6 0 2.547318 7.824946 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759426 5.486596 9.392353 24 6 0 1.643066 6.831174 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209679 6.440075 12.204938 27 6 0 0.859441 6.913501 13.460349 28 6 0 0.573987 8.275061 13.633224 29 6 0 0.643995 9.155321 12.543756 30 6 0 0.994656 8.671405 11.293317 31 6 0 0.212724 8.767197 14.926257 32 1 0 5.026485 8.072735 0.498832 33 1 0 4.572970 5.083880 3.362220 34 1 0 1.278173 6.302158 3.151693 35 1 0 -0.021731 10.001322 1.456126 36 1 0 2.557258 8.902120 6.630346 37 1 0 1.596423 4.609768 10.005158 38 1 0 1.441239 5.386070 12.090989 39 1 0 0.809315 6.238523 14.308289 40 1 0 0.422322 10.208176 12.684343 41 1 0 1.051748 9.341836 10.442563 42 1 0 4.706673 8.519530 5.056606 43 1 0 4.980619 6.812661 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173047 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460452 4.139841 4.675924 7 N 6.486620 5.134140 3.488360 4.004917 4.639225 8 N 5.304438 5.255234 3.647184 2.864989 3.632738 9 N 2.608136 7.754634 4.749974 4.200709 4.244949 10 N 9.345897 14.796521 11.581478 11.712075 11.621500 11 C 7.233694 4.994433 4.684910 4.563053 5.111852 12 C 5.563235 5.205897 4.880299 2.993574 3.671883 13 C 4.248073 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100836 2.351538 3.639048 2.780602 2.515281 17 C 6.410302 1.347248 4.105573 4.168771 3.851040 18 C 7.149093 2.376759 3.638572 5.061978 4.853005 19 C 6.773727 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683533 22 C 1.778811 6.748295 4.190139 2.862826 2.974285 23 C 1.690555 8.532965 6.613823 4.434569 4.373341 24 C 2.562912 8.675257 6.073662 4.894889 4.867587 25 C 3.991945 9.916738 7.073834 6.352127 6.299990 26 C 4.680985 11.037904 8.419015 7.300148 7.233296 27 C 6.059840 12.220749 9.434402 8.640538 8.562196 28 C 6.762568 12.395065 9.294631 9.128030 9.050385 29 C 6.314600 11.416004 8.100149 8.397856 8.332550 30 C 5.005571 10.144720 6.899641 7.013362 6.961933 31 C 8.186605 13.710819 10.538179 10.552611 10.467058 32 H 8.270179 5.220577 5.230755 5.577556 6.061320 33 H 5.013901 5.608290 5.499991 2.672530 3.345711 34 H 4.800344 2.563509 4.533856 2.423682 2.013210 35 H 8.154783 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148843 2.206638 3.379738 3.643065 37 H 2.425683 9.310176 7.683286 5.211548 5.106595 38 H 4.390885 11.097876 8.794787 7.143267 7.079987 39 H 6.749138 13.104901 10.456797 9.427220 9.342822 40 H 7.151169 11.748438 8.241798 9.030921 8.967416 41 H 4.957318 9.427948 5.969330 6.580663 6.544790 42 H 4.886920 6.202546 2.363209 3.300534 4.066585 43 H 3.892413 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293503 13.517827 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451620 12 C 1.319613 2.207911 1.346993 6.781392 14.322422 13 C 3.587108 2.425899 1.438342 4.670014 12.104030 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674782 12.092178 16 C 4.063117 3.654112 3.396053 5.639380 12.994758 17 C 4.651362 4.202182 4.342065 6.715092 13.843464 18 C 5.368926 4.391390 4.830892 6.964677 13.835116 19 C 5.450710 3.949011 4.421192 6.221379 13.019766 20 C 4.915586 3.296838 3.456065 5.081237 12.160579 21 C 5.696852 4.545128 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817077 2.307937 7.765405 24 C 8.842587 7.973420 6.993913 1.340788 6.855672 25 C 10.263059 9.273008 8.353912 2.435302 5.386328 26 C 11.262439 10.426692 9.422538 3.711795 4.830815 27 C 12.581649 11.646705 10.692010 4.854124 3.507174 28 C 12.984121 11.836053 11.005010 5.055697 2.592704 29 C 12.135183 10.839561 10.111969 4.215280 3.509944 30 C 10.764615 9.521958 8.762914 2.831116 4.832038 31 C 14.388001 13.184840 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336723 33 H 2.151163 3.232863 2.131864 6.597395 14.053039 34 H 3.898483 4.056438 3.536954 5.833458 13.212359 35 H 6.161024 5.274991 5.830964 7.906718 14.545893 36 H 6.191656 4.684784 4.159935 2.551961 9.716440 37 H 9.197736 8.855380 7.672370 3.343985 7.697710 38 H 11.109104 10.477013 9.380197 4.067023 5.632039 39 H 13.383722 12.546744 11.541510 5.818148 3.486450 40 H 12.633588 11.194117 10.576605 4.857569 3.490832 41 H 10.165401 8.786442 8.136828 2.471238 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942302 43 H 4.007749 3.240816 2.081294 4.604672 11.872322 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533855 2.559416 1.397250 17 C 4.369633 4.596449 4.665967 3.833813 2.400972 18 C 4.742284 5.375306 5.054676 4.364681 2.801239 19 C 4.651593 5.278466 4.389609 3.848757 2.409381 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617190 4.730111 5.881601 24 C 8.970545 7.606007 5.668894 4.785320 5.794919 25 C 10.326594 9.031669 6.987861 6.152008 7.068647 26 C 11.434193 9.995088 8.077310 7.282129 8.289207 27 C 12.697275 11.320834 9.319090 8.542872 9.484405 28 C 12.957617 11.764517 9.603926 8.828162 9.624665 29 C 11.998298 10.965619 8.714054 7.929047 8.602733 30 C 10.657302 9.593663 7.375381 6.555655 7.269790 31 C 14.328653 13.173492 10.977356 10.222663 10.978295 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428351 3.760523 2.779420 2.176666 35 H 5.494872 6.313413 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926785 6.531048 5.679835 6.846640 38 H 11.406484 9.821365 8.092111 7.322860 8.433686 39 H 13.566683 12.104894 10.185226 9.430307 10.424323 40 H 12.390065 11.512392 9.189356 8.428312 8.968108 41 H 9.951849 9.053368 6.769318 5.947127 6.518599 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511503 7.738628 8.340032 7.860842 6.699016 24 C 6.618791 7.744161 8.118005 7.472112 6.341963 25 C 7.927732 8.971380 9.227992 8.517952 7.456451 26 C 9.074240 10.162832 10.509667 9.854529 8.774649 27 C 10.300185 11.329959 11.588307 10.888423 9.860390 28 C 10.515812 11.440404 11.532802 10.750859 9.808179 29 C 9.551865 10.403689 10.384214 9.545610 8.654243 30 C 8.219931 9.124598 9.172358 8.355413 7.401285 31 C 11.876903 12.756450 12.788689 11.985801 11.092170 32 H 4.640215 4.713496 4.910132 4.908378 4.773795 33 H 4.002934 5.097154 6.033868 5.987218 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904197 4.898647 3.934560 2.702865 37 H 7.373203 8.607115 9.286693 8.876024 7.729505 38 H 9.132997 10.292435 10.772443 10.196178 9.070985 39 H 11.197555 12.256460 12.573008 11.906947 10.862541 40 H 9.953290 10.702935 10.545679 9.652844 8.857244 41 H 7.525256 8.352806 8.289568 7.414317 6.509793 42 H 4.049011 5.000459 5.090786 4.175687 2.936388 43 H 4.385797 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017359 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212081 4.262997 2.793625 29 C 6.470858 5.547500 4.963373 3.756133 2.422469 30 C 5.105435 4.162892 3.787023 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944517 11.277495 33 H 4.635415 5.285581 6.666388 7.256885 8.706706 34 H 3.894499 4.639289 6.312099 6.646744 8.019772 35 H 6.067699 7.171104 9.302633 9.049693 10.103842 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493984 1.082093 2.234591 2.934250 38 H 6.195703 4.838890 2.719188 2.743831 2.166940 39 H 8.151404 6.875376 5.063056 4.654782 3.407539 40 H 6.956499 6.192485 5.909176 4.626395 3.408206 41 H 4.477778 3.773646 4.057909 2.666283 2.149701 42 H 2.690727 3.866105 6.056704 5.867439 7.059316 43 H 2.820215 3.519235 5.223521 5.417533 6.738206 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420407 13.664151 13.870038 12.863064 11.538413 33 H 9.557440 10.913754 11.474713 10.784901 9.411534 34 H 9.054554 10.335254 10.688813 9.836339 8.484089 35 H 11.390163 12.426282 12.313269 11.139769 9.978580 36 H 6.241291 7.313422 7.305264 6.220378 4.923237 37 H 2.887667 4.217662 5.257624 5.292792 4.303297 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878250 3.398026 2.148502 1.084675 42 H 8.225068 9.381014 9.523510 8.542073 7.259388 43 H 7.701649 8.964480 9.365193 8.597051 7.273630 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895950 4.163883 0.000000 34 H 12.076918 4.921631 3.519120 0.000000 35 H 13.528579 5.488201 6.994691 4.271828 0.000000 36 H 8.621901 6.661864 5.415044 4.527348 5.884894 37 H 6.589085 10.683057 7.294741 7.066502 10.235879 38 H 4.580394 12.427802 9.278495 8.987593 11.685082 39 H 2.670579 14.555067 11.632487 11.166625 13.417429 40 H 2.673299 13.200194 11.418769 10.337354 11.238898 41 H 4.597573 10.783642 8.981117 7.902385 9.074323 42 H 10.847439 4.590774 3.833081 4.505556 6.125109 43 H 10.742807 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589896 2.231013 0.000000 39 H 8.312693 4.667903 2.458134 0.000000 40 H 6.550925 6.316543 4.964169 4.306403 0.000000 41 H 4.122246 4.783352 4.303149 4.963181 2.484412 42 H 2.691286 7.031931 8.364459 10.294952 8.910082 43 H 3.393563 6.049978 7.616029 9.762986 9.160939 41 42 43 41 H 0.000000 42 H 6.560732 0.000000 43 H 6.801616 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465542275 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017222939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000012 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2672 763. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2468 1721. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 -0.000000045 -0.000000113 2 9 -0.000000703 -0.000000216 0.000000291 3 9 -0.000000835 0.000000315 0.000000046 4 8 0.000000156 0.000000225 -0.000000153 5 1 0.000000166 0.000000003 -0.000000040 6 7 -0.000000397 0.000000884 -0.000000425 7 7 -0.000000718 0.000000826 -0.000000322 8 7 -0.000000365 0.000000755 -0.000000359 9 7 0.000000241 -0.000000156 0.000000037 10 7 0.000000849 -0.000000984 0.000000378 11 6 -0.000000719 0.000000905 -0.000000357 12 6 -0.000000182 0.000000781 -0.000000423 13 6 -0.000000259 0.000000610 -0.000000304 14 6 -0.000000158 0.000000262 -0.000000129 15 6 -0.000000488 0.000000102 0.000000042 16 6 -0.000000450 0.000000000 0.000000104 17 6 -0.000000731 -0.000000077 0.000000233 18 6 -0.000001063 -0.000000094 0.000000317 19 6 -0.000001114 0.000000014 0.000000207 20 6 -0.000000820 0.000000134 0.000000076 21 6 -0.000000109 0.000000107 -0.000000037 22 6 0.000000185 -0.000000029 -0.000000020 23 6 0.000000808 -0.000000227 -0.000000050 24 6 0.000000534 -0.000000276 0.000000017 25 6 0.000000621 -0.000000424 0.000000112 26 6 0.000000962 -0.000000494 0.000000063 27 6 0.000001019 -0.000000636 0.000000141 28 6 0.000000733 -0.000000711 0.000000258 29 6 0.000000392 -0.000000636 0.000000291 30 6 0.000000341 -0.000000492 0.000000207 31 6 0.000000798 -0.000000864 0.000000313 32 1 -0.000000959 0.000000984 -0.000000354 33 1 0.000000097 0.000000730 -0.000000449 34 1 -0.000000207 0.000000001 0.000000049 35 1 -0.000001262 -0.000000216 0.000000423 36 1 -0.000000334 0.000000106 0.000000018 37 1 0.000001089 -0.000000289 -0.000000081 38 1 0.000001185 -0.000000435 -0.000000020 39 1 0.000001286 -0.000000693 0.000000109 40 1 0.000000175 -0.000000696 0.000000368 41 1 0.000000074 -0.000000436 0.000000239 42 1 -0.000000459 0.000000671 -0.000000288 43 1 -0.000000008 0.000000710 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000006 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 53 DE= 2.73D-12 DEPred=-1.71D-12 R=-1.60D+00 Trust test=-1.60D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -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 0 Eigenvalues --- 0.00033 0.00256 0.00567 0.00614 0.01062 Eigenvalues --- 0.01320 0.01342 0.01522 0.01579 0.01794 Eigenvalues --- 0.01829 0.01835 0.01919 0.02020 0.02057 Eigenvalues --- 0.02062 0.02091 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02169 0.02195 0.02200 0.02287 Eigenvalues --- 0.02328 0.02373 0.02451 0.02463 0.02499 Eigenvalues --- 0.02550 0.03945 0.04660 0.05385 0.05517 Eigenvalues --- 0.05737 0.06248 0.06532 0.07253 0.07330 Eigenvalues --- 0.08101 0.08336 0.09264 0.12663 0.13214 Eigenvalues --- 0.14982 0.15663 0.15849 0.15864 0.15967 Eigenvalues --- 0.15998 0.16004 0.16009 0.16013 0.16142 Eigenvalues --- 0.16259 0.16446 0.19217 0.21141 0.22036 Eigenvalues --- 0.22981 0.23052 0.23405 0.23600 0.23750 Eigenvalues --- 0.23950 0.24431 0.24693 0.24889 0.24939 Eigenvalues --- 0.25035 0.25259 0.25764 0.25930 0.26005 Eigenvalues --- 0.27000 0.30143 0.32442 0.33436 0.34347 Eigenvalues --- 0.34437 0.34903 0.35061 0.35265 0.35297 Eigenvalues --- 0.35317 0.35386 0.35432 0.35607 0.35768 Eigenvalues --- 0.35928 0.36001 0.36375 0.37436 0.40010 Eigenvalues --- 0.40708 0.41327 0.41533 0.42034 0.42358 Eigenvalues --- 0.43313 0.43761 0.44914 0.45148 0.45451 Eigenvalues --- 0.45802 0.46493 0.46691 0.46855 0.48510 Eigenvalues --- 0.49201 0.51366 0.51826 0.52255 0.53226 Eigenvalues --- 0.53587 0.54082 0.54438 0.56432 0.57701 Eigenvalues --- 0.60287 0.66472 1.26246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.81331003D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.25634980D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 -0.00000 0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R32 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R33 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 -0.00000 0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R39 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R42 2.65013 0.00000 0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 -0.00000 0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 0.00000 0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.89927 -0.00000 0.00000 0.00000 0.00000 1.89927 A3 1.78693 -0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 -0.00000 0.00000 0.00000 0.00000 1.91656 A6 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A7 2.24983 0.00000 0.00000 -0.00000 -0.00000 2.24983 A8 1.95651 0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 -0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 -0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 -0.00000 0.00000 -0.00000 -0.00000 1.91777 A18 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90507 0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 -0.00000 0.00000 -0.00000 -0.00000 1.95144 A26 1.86713 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A45 2.01210 -0.00000 0.00000 -0.00000 -0.00000 2.01210 A46 1.96708 -0.00000 0.00000 -0.00000 -0.00000 1.96708 A47 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A48 2.11970 -0.00000 0.00000 0.00000 0.00000 2.11970 A49 1.94895 -0.00000 0.00000 0.00000 0.00000 1.94895 A50 2.10252 0.00000 0.00000 -0.00000 -0.00000 2.10252 A51 2.23157 0.00000 0.00000 0.00000 0.00000 2.23157 A52 2.00110 0.00000 0.00000 -0.00000 -0.00000 2.00110 A53 2.09524 0.00000 0.00000 -0.00000 -0.00000 2.09524 A54 2.18674 -0.00000 0.00000 0.00000 0.00000 2.18674 A55 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A56 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08168 -0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10471 0.00000 0.00000 0.00000 0.00000 2.10471 A59 2.10629 -0.00000 0.00000 0.00000 0.00000 2.10629 A60 2.07211 -0.00000 0.00000 -0.00000 -0.00000 2.07211 A61 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A62 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A63 2.09261 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.12984 D63 -3.10546 0.00000 0.00000 0.00000 0.00000 -3.10546 D64 0.09118 -0.00000 0.00000 -0.00000 -0.00000 0.09118 D65 0.09010 0.00000 0.00000 0.00000 0.00000 0.09010 D66 -2.99644 0.00000 0.00000 -0.00000 -0.00000 -2.99644 D67 -0.03922 -0.00000 0.00000 -0.00000 -0.00000 -0.03922 D68 3.04468 0.00000 0.00000 0.00000 0.00000 3.04468 D69 3.04017 0.00000 0.00000 0.00000 0.00000 3.04017 D70 -0.04410 -0.00000 0.00000 -0.00000 -0.00000 -0.04410 D71 0.07166 -0.00000 0.00000 -0.00000 -0.00000 0.07166 D72 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D73 -3.07123 -0.00000 0.00000 -0.00000 -0.00000 -3.07123 D74 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00763 D76 3.13342 0.00000 0.00000 0.00000 0.00000 3.13342 D77 -3.11538 -0.00000 0.00000 -0.00000 -0.00000 -3.11538 D78 0.01041 0.00000 0.00000 -0.00000 -0.00000 0.01041 D79 -2.98341 -0.00000 0.00000 -0.00004 -0.00004 -2.98345 D80 0.15600 -0.00000 0.00000 -0.00004 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D99 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D106 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.105265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184304 5.327270 7.763834 2 9 0 -0.091046 7.405827 1.286569 3 9 0 2.995521 10.136963 4.854864 4 8 0 2.694564 5.903337 5.077582 5 1 0 1.744061 5.734018 5.026044 6 7 0 4.827414 6.201761 1.542023 7 7 0 4.811173 8.212081 2.581781 8 7 0 4.680982 7.209812 3.479012 9 7 0 1.876910 7.709042 8.781206 10 7 0 -0.081243 9.166753 15.977937 11 6 0 4.898787 7.555548 1.439857 12 6 0 4.681050 6.023340 2.841301 13 6 0 4.408459 7.491517 4.862919 14 6 0 2.904471 7.296053 5.174689 15 6 0 2.055709 8.086998 4.125159 16 6 0 1.302613 7.385005 3.180510 17 6 0 0.628564 8.093654 2.194387 18 6 0 0.631407 9.492775 2.165031 19 6 0 1.414011 10.162230 3.082683 20 6 0 2.129837 9.476738 4.024079 21 6 0 2.547315 7.824947 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759432 5.486595 9.392354 24 6 0 1.643066 6.831172 9.767296 25 6 0 1.278258 7.310259 11.107853 26 6 0 1.209636 6.440066 12.204930 27 6 0 0.859400 6.913494 13.460342 28 6 0 0.573990 8.275062 13.633225 29 6 0 0.644039 9.155329 12.543765 30 6 0 0.994698 8.671411 11.293326 31 6 0 0.212731 8.767199 14.926258 32 1 0 5.026482 8.072744 0.498832 33 1 0 4.572987 5.083890 3.362224 34 1 0 1.278182 6.302148 3.151693 35 1 0 -0.021746 10.001301 1.456121 36 1 0 2.557249 8.902121 6.630345 37 1 0 1.596435 4.609766 10.005158 38 1 0 1.441159 5.386054 12.090975 39 1 0 0.809241 6.238511 14.308275 40 1 0 0.422401 10.208190 12.684359 41 1 0 1.051822 9.341848 10.442578 42 1 0 4.706665 8.519544 5.056605 43 1 0 4.980622 6.812677 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173045 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802633 4.488456 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460454 4.139841 4.675923 7 N 6.486621 5.134138 3.488362 4.004916 4.639224 8 N 5.304439 5.255233 3.647185 2.864989 3.632738 9 N 2.608136 7.754635 4.749974 4.200709 4.244950 10 N 9.345899 14.796528 11.581474 11.712076 11.621504 11 C 7.233695 4.994432 4.684912 4.563052 5.111850 12 C 5.563236 5.205897 4.880301 2.993574 3.671882 13 C 4.248075 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568653 3.623553 2.370247 2.466499 2.538747 16 C 5.100835 2.351538 3.639048 2.780602 2.515280 17 C 6.410300 1.347248 4.105573 4.168771 3.851039 18 C 7.149092 2.376759 3.638572 5.061978 4.853004 19 C 6.773726 3.617869 2.375381 4.874177 4.847128 20 C 5.586306 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861526 2.875018 2.397654 2.683534 22 C 1.778811 6.748296 4.190139 2.862826 2.974286 23 C 1.690555 8.532963 6.613823 4.434569 4.373341 24 C 2.562913 8.675258 6.073662 4.894890 4.867588 25 C 3.991945 9.916740 7.073833 6.352127 6.299992 26 C 4.680985 11.037892 8.419020 7.300149 7.233292 27 C 6.059841 12.220739 9.434406 8.640538 8.562193 28 C 6.762569 12.395070 9.294628 9.128031 9.050389 29 C 6.314601 11.416022 8.100140 8.397856 8.332559 30 C 5.005573 10.144739 6.899633 7.013363 6.961942 31 C 8.186607 13.710825 10.538176 10.552612 10.467062 32 H 8.270179 5.220575 5.230757 5.577555 6.061318 33 H 5.013902 5.608292 5.499992 2.672530 3.345711 34 H 4.800343 2.563509 4.533856 2.423682 2.013209 35 H 8.154782 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148845 2.206637 3.379739 3.643066 37 H 2.425683 9.310174 7.683285 5.211547 5.106595 38 H 4.390885 11.097852 8.794799 7.143269 7.079977 39 H 6.749138 13.104883 10.456803 9.427220 9.342816 40 H 7.151171 11.748466 8.241784 9.030921 8.967429 41 H 4.957320 9.427981 5.969315 6.580664 6.544805 42 H 4.886922 6.202545 2.363210 3.300534 4.066585 43 H 3.892416 6.620152 3.925261 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533245 14.293500 13.517823 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451617 12 C 1.319613 2.207911 1.346993 6.781391 14.322420 13 C 3.587108 2.425899 1.438342 4.670013 12.104026 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231909 3.160735 2.842362 4.674783 12.092179 16 C 4.063118 3.654111 3.396052 5.639381 12.994762 17 C 4.651363 4.202181 4.342065 6.715093 13.843469 18 C 5.368927 4.391389 4.830892 6.964678 13.835119 19 C 5.450712 3.949012 4.421193 6.221380 13.019767 20 C 4.915587 3.296839 3.456066 5.081237 12.160579 21 C 5.696852 4.545129 3.752475 2.376732 9.923030 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817078 2.307937 7.765408 24 C 8.842587 7.973421 6.993913 1.340788 6.855672 25 C 10.263059 9.273008 8.353911 2.435302 5.386328 26 C 11.262446 10.426701 9.422547 3.711797 4.830815 27 C 12.581654 11.646713 10.692018 4.854125 3.507174 28 C 12.984120 11.836051 11.005008 5.055697 2.592704 29 C 12.135177 10.839550 10.111958 4.215278 3.509944 30 C 10.764608 9.521947 8.762903 2.831113 4.832038 31 C 14.387999 13.184837 12.386693 6.453747 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336720 33 H 2.151163 3.232863 2.131864 6.597395 14.053037 34 H 3.898482 4.056436 3.536953 5.833459 13.212363 35 H 6.161025 5.274991 5.830964 7.906719 14.545898 36 H 6.191657 4.684784 4.159934 2.551961 9.716437 37 H 9.197735 8.855379 7.672370 3.343985 7.697715 38 H 11.109118 10.477032 9.380217 4.067029 5.632039 39 H 13.383731 12.546757 11.541523 5.818150 3.486450 40 H 12.633576 11.194099 10.576587 4.857565 3.490832 41 H 10.165388 8.786423 8.136808 2.471231 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942296 43 H 4.007749 3.240816 2.081294 4.604671 11.872317 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998928 3.658283 3.533854 2.559416 1.397250 17 C 4.369632 4.596449 4.665966 3.833813 2.400972 18 C 4.742284 5.375307 5.054676 4.364681 2.801239 19 C 4.651595 5.278468 4.389609 3.848757 2.409381 20 C 4.246912 4.453495 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617191 4.730111 5.881600 24 C 8.970546 7.606008 5.668894 4.785321 5.794919 25 C 10.326594 9.031669 6.987861 6.152008 7.068647 26 C 11.434200 9.995095 8.077322 7.282133 8.289205 27 C 12.697281 11.320840 9.319098 8.542874 9.484403 28 C 12.957616 11.764516 9.603924 8.828161 9.624666 29 C 11.998290 10.965611 8.714041 7.929044 8.602736 30 C 10.657294 9.593655 7.375367 6.555651 7.269794 31 C 14.328651 13.173490 10.977353 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992169 34 H 4.196448 3.428351 3.760522 2.779420 2.176666 35 H 5.494872 6.313414 6.126337 5.450583 3.886404 36 H 5.851259 5.211024 2.922426 2.195211 2.681777 37 H 9.640931 7.926784 6.531048 5.679835 6.846639 38 H 11.406499 9.821380 8.092134 7.322868 8.433683 39 H 13.566693 12.104904 10.185241 9.430312 10.424320 40 H 12.390051 11.512378 9.189335 8.428307 8.968113 41 H 9.951834 9.053354 6.769293 5.947120 6.518606 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511502 7.738627 8.340030 7.860841 6.699016 24 C 6.618791 7.744161 8.118005 7.472112 6.341963 25 C 7.927733 8.971381 9.227992 8.517952 7.456451 26 C 9.074233 10.162823 10.509659 9.854525 8.774648 27 C 10.300180 11.329951 11.588300 10.888419 9.860389 28 C 10.515815 11.440407 11.532805 10.750859 9.808179 29 C 9.551875 10.403702 10.384225 9.545615 8.654244 30 C 8.219942 9.124612 9.172370 8.355419 7.401286 31 C 11.876906 12.756454 12.788692 11.985802 11.092170 32 H 4.640214 4.713495 4.910132 4.908380 4.773796 33 H 4.002936 5.097156 6.033870 5.987220 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904199 4.898649 3.934561 2.702866 37 H 7.373202 8.607113 9.286692 8.876023 7.729504 38 H 9.132984 10.292418 10.772428 10.196172 9.070986 39 H 11.197546 12.256447 12.572996 11.906941 10.862540 40 H 9.953305 10.702956 10.545698 9.652853 8.857245 41 H 7.525275 8.352831 8.289590 7.414328 6.509795 42 H 4.049010 5.000459 5.090786 4.175687 2.936388 43 H 4.385797 5.613217 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224287 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017363 4.726797 3.020259 2.506568 1.401971 27 C 7.216054 5.984803 4.403933 3.776175 2.422203 28 C 7.411035 6.328533 5.212083 4.262998 2.793626 29 C 6.470854 5.547498 4.963376 3.756133 2.422470 30 C 5.105430 4.162890 3.787027 2.477020 1.402691 31 C 8.790546 7.742589 6.616551 5.692886 4.223534 32 H 6.501454 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285582 6.666388 7.256885 8.706705 34 H 3.894500 4.639290 6.312098 6.646745 8.019774 35 H 6.067700 7.171104 9.302632 9.049693 10.103843 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934252 38 H 6.195711 4.838895 2.719185 2.743833 2.166941 39 H 8.151408 6.875379 5.063055 4.654783 3.407539 40 H 6.956492 6.192482 5.909180 4.626395 3.408206 41 H 4.477769 3.773642 4.057913 2.666283 2.149701 42 H 2.690727 3.866106 6.056705 5.867440 7.059316 43 H 2.820215 3.519235 5.223523 5.417534 6.738205 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794165 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420414 13.664156 13.870036 12.863056 11.538405 33 H 9.557446 10.913760 11.474712 10.784894 9.411527 34 H 9.054547 10.335249 10.688817 9.836351 8.484101 35 H 11.390153 12.426274 12.313272 11.139784 9.978595 36 H 6.241296 7.313425 7.305262 6.220372 4.923229 37 H 2.887664 4.217662 5.257628 5.292799 4.303304 38 H 1.085140 2.132294 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225083 9.381025 9.523507 8.542056 7.259370 43 H 7.701664 8.964492 9.365190 8.597033 7.273612 31 32 33 34 35 31 C 0.000000 32 H 15.225147 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076922 4.921629 3.519121 0.000000 35 H 13.528583 5.488201 6.994693 4.271828 0.000000 36 H 8.621899 6.661864 5.415044 4.527350 5.884896 37 H 6.589090 10.683056 7.294740 7.066501 10.235878 38 H 4.580393 12.427817 9.278510 8.987578 11.685064 39 H 2.670579 14.555077 11.632496 11.166615 13.417414 40 H 2.673300 13.200180 11.418757 10.337371 11.238923 41 H 4.597573 10.783628 8.981103 7.902406 9.074350 42 H 10.847434 4.590774 3.833081 4.505556 6.125109 43 H 10.742803 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589907 2.231001 0.000000 39 H 8.312699 4.667900 2.458133 0.000000 40 H 6.550914 6.316551 4.964168 4.306403 0.000000 41 H 4.122232 4.783360 4.303150 4.963180 2.484411 42 H 2.691285 7.031932 8.364488 10.294971 8.910055 43 H 3.393561 6.049978 7.616060 9.763006 9.160911 41 42 43 41 H 0.000000 42 H 6.560699 0.000000 43 H 6.801583 1.784663 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): 0.3397143 0.0578700 0.0550343 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 2815.7465097234 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016778072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000033 -0.000019 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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 2291 2111. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2667 590. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000627 -0.000000043 -0.000000150 2 9 -0.000000702 -0.000000214 0.000000292 3 9 -0.000000850 0.000000290 0.000000013 4 8 0.000000123 0.000000213 -0.000000154 5 1 0.000000180 0.000000005 -0.000000045 6 7 -0.000000388 0.000000882 -0.000000429 7 7 -0.000000717 0.000000823 -0.000000319 8 7 -0.000000365 0.000000746 -0.000000350 9 7 0.000000209 -0.000000175 0.000000046 10 7 0.000000844 -0.000000983 0.000000381 11 6 -0.000000721 0.000000911 -0.000000368 12 6 -0.000000200 0.000000787 -0.000000412 13 6 -0.000000242 0.000000617 -0.000000304 14 6 -0.000000159 0.000000231 -0.000000088 15 6 -0.000000480 0.000000158 0.000000034 16 6 -0.000000459 0.000000002 0.000000091 17 6 -0.000000747 -0.000000123 0.000000232 18 6 -0.000001050 -0.000000095 0.000000295 19 6 -0.000001072 0.000000017 0.000000259 20 6 -0.000000827 0.000000154 0.000000107 21 6 -0.000000106 0.000000104 -0.000000040 22 6 0.000000218 -0.000000019 -0.000000026 23 6 0.000000800 -0.000000214 -0.000000046 24 6 0.000000563 -0.000000243 0.000000020 25 6 0.000000622 -0.000000414 0.000000103 26 6 0.000000966 -0.000000493 0.000000071 27 6 0.000001034 -0.000000644 0.000000142 28 6 0.000000744 -0.000000720 0.000000227 29 6 0.000000386 -0.000000636 0.000000268 30 6 0.000000330 -0.000000498 0.000000211 31 6 0.000000790 -0.000000853 0.000000343 32 1 -0.000000961 0.000000984 -0.000000355 33 1 0.000000095 0.000000732 -0.000000450 34 1 -0.000000208 -0.000000007 0.000000052 35 1 -0.000001278 -0.000000207 0.000000412 36 1 -0.000000332 0.000000103 0.000000015 37 1 0.000001082 -0.000000301 -0.000000072 38 1 0.000001195 -0.000000437 -0.000000023 39 1 0.000001292 -0.000000691 0.000000111 40 1 0.000000168 -0.000000699 0.000000369 41 1 0.000000065 -0.000000440 0.000000240 42 1 -0.000000453 0.000000678 -0.000000288 43 1 -0.000000015 0.000000715 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001292 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000010 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 54 DE= -4.05D-11 DEPred=-1.11D-12 R= 3.66D+01 Trust test= 3.66D+01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00040 0.00226 0.00568 0.00613 0.01059 Eigenvalues --- 0.01313 0.01341 0.01520 0.01578 0.01794 Eigenvalues --- 0.01828 0.01832 0.01913 0.02020 0.02055 Eigenvalues --- 0.02062 0.02085 0.02123 0.02128 0.02165 Eigenvalues --- 0.02166 0.02169 0.02195 0.02200 0.02288 Eigenvalues --- 0.02330 0.02374 0.02451 0.02463 0.02499 Eigenvalues --- 0.02551 0.03950 0.04658 0.05383 0.05516 Eigenvalues --- 0.05735 0.06233 0.06523 0.07266 0.07326 Eigenvalues --- 0.08100 0.08335 0.09255 0.12656 0.13208 Eigenvalues --- 0.14951 0.15658 0.15848 0.15856 0.15967 Eigenvalues --- 0.15999 0.16004 0.16010 0.16013 0.16140 Eigenvalues --- 0.16261 0.16440 0.19241 0.21107 0.22034 Eigenvalues --- 0.22979 0.23037 0.23404 0.23590 0.23751 Eigenvalues --- 0.23950 0.24427 0.24681 0.24892 0.24941 Eigenvalues --- 0.25036 0.25262 0.25762 0.25930 0.25996 Eigenvalues --- 0.26984 0.30151 0.32411 0.33441 0.34349 Eigenvalues --- 0.34421 0.34904 0.35058 0.35265 0.35296 Eigenvalues --- 0.35316 0.35387 0.35430 0.35606 0.35769 Eigenvalues --- 0.35929 0.36002 0.36363 0.37437 0.40034 Eigenvalues --- 0.40702 0.41319 0.41535 0.42035 0.42359 Eigenvalues --- 0.43322 0.43760 0.44919 0.45112 0.45452 Eigenvalues --- 0.45808 0.46494 0.46686 0.46851 0.48503 Eigenvalues --- 0.49201 0.51360 0.51828 0.52254 0.53219 Eigenvalues --- 0.53632 0.54089 0.54455 0.56440 0.57674 Eigenvalues --- 0.60264 0.66401 1.26250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.50661874D-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= 4.00725628D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 -0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 -0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 -0.00000 0.00000 0.00000 0.00000 2.53340 R14 2.53372 -0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 -0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65013 0.00000 0.00000 0.00000 0.00000 2.65014 R43 2.70214 0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 -0.00000 0.00000 0.00000 0.00000 2.61898 R45 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 -0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 0.00000 0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 -0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 -0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 -0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 -0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 -0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90507 -0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 0.00000 0.00000 0.00000 0.00000 1.95144 A26 1.86713 -0.00000 0.00000 0.00000 0.00000 1.86713 A27 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A28 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A29 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A30 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A31 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A32 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 A33 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A34 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A35 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A37 2.07023 -0.00000 0.00000 0.00000 0.00000 2.07023 A38 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A39 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A40 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11943 0.00000 0.00000 -0.00000 -0.00000 2.11943 A43 2.22333 -0.00000 0.00000 -0.00000 -0.00000 2.22333 A44 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A45 2.01210 0.00000 0.00000 0.00000 0.00000 2.01210 A46 1.96708 0.00000 0.00000 0.00000 0.00000 1.96708 A47 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 A48 2.11970 0.00000 0.00000 -0.00000 -0.00000 2.11970 A49 1.94895 -0.00000 0.00000 -0.00000 -0.00000 1.94895 A50 2.10252 0.00000 0.00000 0.00000 0.00000 2.10253 A51 2.23157 -0.00000 0.00000 -0.00000 -0.00000 2.23157 A52 2.00110 0.00000 0.00000 0.00000 0.00000 2.00110 A53 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A54 2.18674 -0.00000 0.00000 -0.00000 -0.00000 2.18674 A55 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10471 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A59 2.10629 -0.00000 0.00000 -0.00000 -0.00000 2.10629 A60 2.07211 0.00000 0.00000 0.00000 0.00000 2.07212 A61 2.08825 -0.00000 0.00000 -0.00000 -0.00000 2.08825 A62 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A64 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A65 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A68 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A71 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D2 3.07904 -0.00000 0.00000 -0.00000 -0.00000 3.07903 D3 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12418 0.00000 0.00000 -0.00001 -0.00001 3.12417 D5 -2.87971 0.00000 0.00000 -0.00001 -0.00001 -2.87972 D6 -0.81821 0.00000 0.00000 -0.00001 -0.00001 -0.81822 D7 1.28150 -0.00000 0.00000 -0.00001 -0.00001 1.28149 D8 0.00389 0.00000 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-3.10546 D64 0.09118 0.00000 0.00000 -0.00000 -0.00000 0.09118 D65 0.09010 -0.00000 0.00000 -0.00000 -0.00000 0.09010 D66 -2.99644 -0.00000 0.00000 -0.00000 -0.00000 -2.99644 D67 -0.03922 0.00000 0.00000 0.00000 0.00000 -0.03922 D68 3.04468 -0.00000 0.00000 0.00000 0.00000 3.04468 D69 3.04017 -0.00000 0.00000 0.00000 0.00000 3.04017 D70 -0.04410 0.00000 0.00000 0.00000 0.00000 -0.04410 D71 0.07166 0.00000 0.00000 0.00000 0.00000 0.07166 D72 -3.13024 0.00000 0.00000 -0.00000 -0.00000 -3.13024 D73 -3.07123 0.00000 0.00000 0.00000 0.00000 -3.07123 D74 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D75 0.00763 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13342 -0.00000 0.00000 -0.00001 -0.00001 3.13341 D77 -3.11538 0.00000 0.00000 0.00001 0.00001 -3.11537 D78 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D79 -2.98345 0.00000 0.00000 0.00009 0.00009 -2.98335 D80 0.15596 0.00000 0.00000 0.00009 0.00009 0.15605 D81 0.17474 0.00000 0.00000 0.00010 0.00010 0.17484 D82 -2.96904 0.00000 0.00000 0.00010 0.00010 -2.96894 D83 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D84 0.01646 0.00000 0.00000 0.00001 0.00001 0.01647 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12294 0.00000 0.00000 0.00001 0.00001 -3.12293 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D89 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D90 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D91 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D93 3.12665 0.00000 0.00000 -0.00001 -0.00001 3.12665 D94 -0.01040 -0.00000 0.00000 -0.00001 -0.00001 -0.01041 D95 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000381 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-8.068213D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184283 5.327270 7.763832 2 9 0 -0.091044 7.405880 1.286564 3 9 0 2.995560 10.136957 4.854870 4 8 0 2.694536 5.903337 5.077578 5 1 0 1.744031 5.734032 5.026044 6 7 0 4.827393 6.201738 1.542021 7 7 0 4.811186 8.212054 2.581785 8 7 0 4.680977 7.209784 3.479012 9 7 0 1.876912 7.709045 8.781206 10 7 0 -0.081258 9.166742 15.977937 11 6 0 4.898791 7.555524 1.439859 12 6 0 4.681025 6.023314 2.841298 13 6 0 4.408456 7.491490 4.862921 14 6 0 2.904465 7.296048 5.174688 15 6 0 2.055717 8.087009 4.125158 16 6 0 1.302611 7.385031 3.180507 17 6 0 0.628575 8.093693 2.194384 18 6 0 0.631442 9.492814 2.165031 19 6 0 1.414055 10.162254 3.082686 20 6 0 2.129868 9.476748 4.024082 21 6 0 2.547316 7.824946 6.503932 22 6 0 2.193385 7.100950 7.629115 23 6 0 1.759418 5.486598 9.392354 24 6 0 1.643065 6.831176 9.767296 25 6 0 1.278260 7.310262 11.107853 26 6 0 1.209745 6.440086 12.204950 27 6 0 0.859506 6.913510 13.460363 28 6 0 0.573986 8.275058 13.633226 29 6 0 0.643930 9.155309 12.543745 30 6 0 0.994593 8.671395 11.293306 31 6 0 0.212721 8.767192 14.926258 32 1 0 5.026496 8.072720 0.498836 33 1 0 4.572944 5.083865 3.362218 34 1 0 1.278163 6.302174 3.151688 35 1 0 -0.021701 10.001352 1.456121 36 1 0 2.557261 8.902119 6.630346 37 1 0 1.596408 4.609771 10.005158 38 1 0 1.441360 5.386093 12.091010 39 1 0 0.809431 6.238541 14.308312 40 1 0 0.422207 10.208154 12.684324 41 1 0 1.051637 9.341818 10.442543 42 1 0 4.706679 8.519511 5.056609 43 1 0 4.980608 6.812638 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173056 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802635 4.488461 4.580544 0.966840 0.000000 6 N 6.816279 5.070133 5.460452 4.139842 4.675927 7 N 6.486618 5.134139 3.488361 4.004918 4.639228 8 N 5.304434 5.255232 3.647184 2.864989 3.632740 9 N 2.608137 7.754639 4.749974 4.200709 4.244947 10 N 9.345895 14.796526 11.581483 11.712074 11.621495 11 C 7.233692 4.994432 4.684910 4.563054 5.111855 12 C 5.563231 5.205894 4.880300 2.993574 3.671885 13 C 4.248068 5.748318 2.999140 2.346451 3.196002 14 C 3.331428 4.909444 2.860306 1.411788 1.951563 15 C 4.568658 3.623553 2.370247 2.466499 2.538749 16 C 5.100842 2.351538 3.639048 2.780602 2.515284 17 C 6.410309 1.347248 4.105574 4.168772 3.851043 18 C 7.149100 2.376759 3.638572 5.061979 4.853008 19 C 6.773732 3.617869 2.375381 4.874177 4.847130 20 C 5.586310 4.088393 1.369492 3.768020 3.893677 21 C 2.820908 5.861526 2.875018 2.397653 2.683531 22 C 1.778812 6.748300 4.190139 2.862826 2.974284 23 C 1.690556 8.532976 6.613823 4.434570 4.373342 24 C 2.562912 8.675266 6.073662 4.894889 4.867586 25 C 3.991944 9.916746 7.073834 6.352126 6.299988 26 C 4.680984 11.037933 8.419007 7.300147 7.233303 27 C 6.059839 12.220775 9.434397 8.640536 8.562201 28 C 6.762566 12.395071 9.294634 9.128029 9.050381 29 C 6.314597 11.415990 8.100161 8.397855 8.332538 30 C 5.005569 10.144704 6.899653 7.013361 6.961920 31 C 8.186603 13.710824 10.538184 10.552610 10.467054 32 H 8.270178 5.220576 5.230756 5.577557 6.061324 33 H 5.013896 5.608287 5.499991 2.672529 3.345712 34 H 4.800350 2.563509 4.533856 2.423682 2.013214 35 H 8.154792 2.601929 4.546840 6.106278 5.837138 36 H 3.768746 6.148842 2.206637 3.379738 3.643063 37 H 2.425684 9.310188 7.683286 5.211549 5.106597 38 H 4.390884 11.097921 8.794770 7.143264 7.080001 39 H 6.749138 13.104940 10.456787 9.427218 9.342832 40 H 7.151167 11.748408 8.241818 9.030920 8.967399 41 H 4.957315 9.427912 5.969353 6.580663 6.544768 42 H 4.886915 6.202545 2.363210 3.300534 4.066585 43 H 3.892405 6.620151 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533248 14.293506 13.517828 7.599490 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451622 12 C 1.319613 2.207911 1.346993 6.781390 14.322422 13 C 3.587108 2.425898 1.438342 4.670012 12.104032 14 C 4.253404 3.346311 2.457387 3.772718 11.363284 15 C 4.231907 3.160735 2.842361 4.674785 12.092182 16 C 4.063116 3.654112 3.396052 5.639383 12.994761 17 C 4.651360 4.202181 4.342064 6.715097 13.843469 18 C 5.368923 4.391388 4.830890 6.964682 13.835123 19 C 5.450708 3.949010 4.421191 6.221383 13.019774 20 C 4.915585 3.296838 3.456065 5.081239 12.160585 21 C 5.696852 4.545129 3.752475 2.376732 9.923034 22 C 6.693228 5.793356 4.839764 1.340615 8.896310 23 C 8.458819 7.945140 6.817073 2.307938 7.765402 24 C 8.842584 7.973417 6.993909 1.340788 6.855671 25 C 10.263057 9.273006 8.353909 2.435303 5.386327 26 C 11.262427 10.426675 9.422520 3.711791 4.830815 27 C 12.581639 11.646692 10.691996 4.854121 3.507174 28 C 12.984120 11.836054 11.005009 5.055698 2.592704 29 C 12.135192 10.839576 10.111983 4.215284 3.509943 30 C 10.764624 9.521973 8.762929 2.831122 4.832038 31 C 14.388001 13.184843 12.386697 6.453749 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336726 33 H 2.151163 3.232863 2.131864 6.597393 14.053038 34 H 3.898481 4.056438 3.536953 5.833461 13.212360 35 H 6.161020 5.274989 5.830962 7.906724 14.545902 36 H 6.191657 4.684785 4.159936 2.551960 9.716443 37 H 9.197735 8.855377 7.672367 3.343985 7.697703 38 H 11.109081 10.476981 9.380164 4.067015 5.632040 39 H 13.383706 12.546722 11.541487 5.818144 3.486450 40 H 12.633605 11.194143 10.576630 4.857576 3.490832 41 H 10.165419 8.786472 8.136856 2.471248 5.652848 42 H 4.211767 2.496038 2.050575 4.747321 11.942305 43 H 4.007750 3.240815 2.081294 4.604668 11.872322 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577622 2.536596 1.564450 0.000000 16 C 3.998929 3.658280 3.533854 2.559416 1.397250 17 C 4.369631 4.596446 4.665966 3.833813 2.400972 18 C 4.742281 5.375303 5.054675 4.364681 2.801239 19 C 4.651592 5.278464 4.389608 3.848757 2.409381 20 C 4.246911 4.453492 3.136378 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769989 5.502077 3.565234 2.562794 3.642661 23 C 8.796493 7.193065 5.617184 4.730110 5.881605 24 C 8.970543 7.606004 5.668889 4.785320 5.794922 25 C 10.326593 9.031666 6.987858 6.152007 7.068650 26 C 11.434179 9.995073 8.077289 7.282124 8.289214 27 C 12.697264 11.320822 9.319073 8.542868 9.484411 28 C 12.957618 11.764516 9.603926 8.828162 9.624668 29 C 11.998310 10.965629 8.714070 7.929052 8.602733 30 C 10.657314 9.593673 7.375398 6.555660 7.269789 31 C 14.328655 13.173492 10.977357 10.222664 10.978299 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310986 3.992166 34 H 4.196450 3.428349 3.760522 2.779420 2.176665 35 H 5.494869 6.313409 6.126336 5.450583 3.886404 36 H 5.851259 5.211025 2.922429 2.195212 2.681775 37 H 9.640930 7.926782 6.531043 5.679836 6.846645 38 H 11.406458 9.821337 8.092072 7.322849 8.433693 39 H 13.566665 12.104875 10.185199 9.430301 10.424332 40 H 12.390086 11.512410 9.189385 8.428321 8.968106 41 H 9.951872 9.053389 6.769353 5.947137 6.518594 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008715 22 C 4.545800 5.741992 6.165784 5.536150 4.317953 23 C 6.511510 7.738638 8.340041 7.860849 6.699020 24 C 6.618796 7.744168 8.118013 7.472118 6.341966 25 C 7.927737 8.971387 9.227999 8.517958 7.456454 26 C 9.074256 10.162854 10.509688 9.854541 8.774653 27 C 10.300200 11.329979 11.588327 10.888436 9.860395 28 C 10.515816 11.440409 11.532810 10.750866 9.808183 29 C 9.551857 10.403679 10.384208 9.545610 8.654247 30 C 8.219922 9.124587 9.172350 8.355411 7.401288 31 C 11.876907 12.756455 12.788697 11.985809 11.092176 32 H 4.640215 4.713495 4.910130 4.908377 4.773795 33 H 4.002932 5.097151 6.033865 5.987216 5.069922 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972039 4.904196 4.898646 3.934559 2.702864 37 H 7.373211 8.607125 9.286703 8.876031 7.729509 38 H 9.133021 10.292469 10.772473 10.196194 9.070988 39 H 11.197577 12.256490 12.573036 11.906963 10.862547 40 H 9.953275 10.702914 10.545663 9.652840 8.857248 41 H 7.525236 8.352779 8.289545 7.414307 6.509794 42 H 4.049010 5.000458 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457426 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429706 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549550 1.469592 0.000000 26 C 6.017353 4.726791 3.020262 2.506566 1.401971 27 C 7.216048 5.984798 4.403932 3.776173 2.422203 28 C 7.411037 6.328533 5.212078 4.262996 2.793625 29 C 6.470865 5.547503 4.963368 3.756133 2.422469 30 C 5.105441 4.162895 3.787019 2.477020 1.402691 31 C 8.790549 7.742589 6.616545 5.692884 4.223533 32 H 6.501454 7.733805 9.821226 9.944516 11.277494 33 H 4.635414 5.285580 6.666383 7.256881 8.706702 34 H 3.894499 4.639292 6.312106 6.646749 8.019776 35 H 6.067701 7.171109 9.302644 9.049702 10.103851 36 H 1.084611 2.091449 4.464418 3.868464 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934247 38 H 6.195691 4.838882 2.719193 2.743829 2.166939 39 H 8.151397 6.875373 5.063057 4.654781 3.407539 40 H 6.956509 6.192489 5.909171 4.626395 3.408205 41 H 4.477791 3.773653 4.057903 2.666284 2.149701 42 H 2.690727 3.866103 6.056698 5.867433 7.059313 43 H 2.820215 3.519231 5.223512 5.417526 6.738200 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793661 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420394 13.664141 13.870039 12.863076 11.538425 33 H 9.557425 10.913742 11.474711 10.784909 9.411543 34 H 9.054571 10.335269 10.688815 9.836329 8.484077 35 H 11.390189 12.426307 12.313278 11.139761 9.978570 36 H 6.241284 7.313417 7.305266 6.220388 4.923247 37 H 2.887671 4.217662 5.257618 5.292783 4.303288 38 H 1.085141 2.132296 3.387756 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225043 9.380994 9.523511 8.542094 7.259410 43 H 7.701619 8.964456 9.365191 8.597070 7.273652 31 32 33 34 35 31 C 0.000000 32 H 15.225152 0.000000 33 H 12.895948 4.163882 0.000000 34 H 12.076920 4.921632 3.519117 0.000000 35 H 13.528589 5.488198 6.994687 4.271828 0.000000 36 H 8.621904 6.661865 5.415045 4.527347 5.884893 37 H 6.589079 10.683056 7.294737 7.066510 10.235891 38 H 4.580395 12.427778 9.278469 8.987620 11.685120 39 H 2.670579 14.555050 11.632468 11.166648 13.417464 40 H 2.673299 13.200215 11.418784 10.337335 11.238877 41 H 4.597573 10.783665 8.981134 7.902361 9.074294 42 H 10.847441 4.590774 3.833081 4.505556 6.125108 43 H 10.742807 5.157643 2.779360 4.413968 7.179396 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589881 2.231030 0.000000 39 H 8.312685 4.667907 2.458136 0.000000 40 H 6.550941 6.316531 4.964169 4.306403 0.000000 41 H 4.122267 4.783340 4.303149 4.963181 2.484412 42 H 2.691288 7.031926 8.364413 10.294920 8.910120 43 H 3.393565 6.049970 7.615976 9.762948 9.160975 41 42 43 41 H 0.000000 42 H 6.560777 0.000000 43 H 6.801659 1.784663 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): 0.3397146 0.0578700 0.0550342 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 2815.7464786011 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016466406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000084 0.000049 -0.000027 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2141 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2503. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2468 1721. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000621 -0.000000035 -0.000000055 2 9 -0.000000707 -0.000000231 0.000000277 3 9 -0.000000857 0.000000289 0.000000023 4 8 0.000000150 0.000000213 -0.000000160 5 1 0.000000159 0.000000001 -0.000000049 6 7 -0.000000411 0.000000899 -0.000000437 7 7 -0.000000700 0.000000829 -0.000000322 8 7 -0.000000402 0.000000743 -0.000000372 9 7 0.000000223 -0.000000158 0.000000044 10 7 0.000000856 -0.000000985 0.000000368 11 6 -0.000000719 0.000000904 -0.000000372 12 6 -0.000000149 0.000000780 -0.000000393 13 6 -0.000000281 0.000000616 -0.000000284 14 6 -0.000000166 0.000000327 -0.000000164 15 6 -0.000000465 0.000000024 0.000000088 16 6 -0.000000423 0.000000005 0.000000118 17 6 -0.000000744 -0.000000075 0.000000220 18 6 -0.000001077 -0.000000118 0.000000310 19 6 -0.000001109 0.000000084 0.000000212 20 6 -0.000000776 0.000000150 0.000000107 21 6 -0.000000108 0.000000097 -0.000000049 22 6 0.000000194 -0.000000043 -0.000000022 23 6 0.000000819 -0.000000217 -0.000000099 24 6 0.000000545 -0.000000300 0.000000074 25 6 0.000000614 -0.000000423 0.000000092 26 6 0.000000965 -0.000000486 0.000000016 27 6 0.000001010 -0.000000688 0.000000125 28 6 0.000000745 -0.000000721 0.000000225 29 6 0.000000413 -0.000000597 0.000000261 30 6 0.000000361 -0.000000529 0.000000192 31 6 0.000000765 -0.000000828 0.000000407 32 1 -0.000000960 0.000000984 -0.000000357 33 1 0.000000097 0.000000732 -0.000000445 34 1 -0.000000214 -0.000000009 0.000000048 35 1 -0.000001270 -0.000000214 0.000000420 36 1 -0.000000336 0.000000111 0.000000019 37 1 0.000001091 -0.000000272 -0.000000107 38 1 0.000001166 -0.000000425 -0.000000003 39 1 0.000001275 -0.000000700 0.000000121 40 1 0.000000177 -0.000000683 0.000000377 41 1 0.000000081 -0.000000429 0.000000246 42 1 -0.000000456 0.000000668 -0.000000293 43 1 0.000000000 0.000000708 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000022 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 55 DE= 1.86D-11 DEPred=-8.07D-12 R=-2.31D+00 Trust test=-2.31D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00024 0.00291 0.00567 0.00620 0.01063 Eigenvalues --- 0.01320 0.01358 0.01529 0.01579 0.01794 Eigenvalues --- 0.01829 0.01845 0.01920 0.02020 0.02056 Eigenvalues --- 0.02062 0.02089 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02171 0.02195 0.02200 0.02290 Eigenvalues --- 0.02332 0.02374 0.02452 0.02464 0.02499 Eigenvalues --- 0.02551 0.03958 0.04664 0.05389 0.05519 Eigenvalues --- 0.05737 0.06249 0.06531 0.07267 0.07334 Eigenvalues --- 0.08112 0.08336 0.09272 0.12673 0.13226 Eigenvalues --- 0.14969 0.15671 0.15851 0.15865 0.15967 Eigenvalues --- 0.15999 0.16005 0.16009 0.16014 0.16142 Eigenvalues --- 0.16262 0.16442 0.19275 0.21155 0.22035 Eigenvalues --- 0.22982 0.23040 0.23425 0.23633 0.23751 Eigenvalues --- 0.23950 0.24440 0.24705 0.24891 0.24939 Eigenvalues --- 0.25036 0.25267 0.25778 0.25937 0.26006 Eigenvalues --- 0.26988 0.30193 0.32452 0.33450 0.34349 Eigenvalues --- 0.34438 0.34903 0.35065 0.35265 0.35297 Eigenvalues --- 0.35317 0.35386 0.35430 0.35609 0.35769 Eigenvalues --- 0.35935 0.36002 0.36394 0.37602 0.40040 Eigenvalues --- 0.40741 0.41337 0.41535 0.42040 0.42359 Eigenvalues --- 0.43381 0.43780 0.44924 0.45157 0.45456 Eigenvalues --- 0.45800 0.46497 0.46703 0.46857 0.48508 Eigenvalues --- 0.49204 0.51368 0.51837 0.52255 0.53225 Eigenvalues --- 0.53645 0.54089 0.54494 0.56435 0.57686 Eigenvalues --- 0.60288 0.66500 1.26263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.19646544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32338 0.67662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 -0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 -0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 -0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 -0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 0.00000 2.66789 R7 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 -0.00000 0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53340 0.00000 -0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 -0.00000 0.00000 2.53372 R15 2.19736 -0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 -0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R21 2.95638 -0.00000 -0.00000 0.00000 -0.00000 2.95638 R22 2.78642 0.00000 -0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 0.00000 -0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 0.00000 -0.00000 2.64454 R28 2.60667 0.00000 -0.00000 0.00000 0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 0.00000 0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 0.00000 -0.00000 0.00000 2.61539 R32 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R33 2.64697 -0.00000 0.00000 -0.00000 0.00000 2.64697 R34 2.04486 -0.00000 -0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 -0.00000 0.00000 -0.00000 0.00000 2.77713 R36 2.64934 -0.00000 0.00000 -0.00000 0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 0.00000 2.65070 R38 2.62043 0.00000 -0.00000 0.00000 -0.00000 2.62043 R39 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 0.00000 -0.00000 0.00000 -0.00000 2.64913 R41 2.05025 0.00000 -0.00000 0.00000 -0.00000 2.05025 R42 2.65014 0.00000 -0.00000 0.00000 -0.00000 2.65013 R43 2.70214 0.00000 -0.00000 0.00000 0.00000 2.70214 R44 2.61898 0.00000 -0.00000 0.00000 -0.00000 2.61898 R45 2.05051 0.00000 -0.00000 0.00000 -0.00000 2.05051 R46 2.04974 0.00000 -0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 0.00000 0.00000 -0.00000 0.00000 1.55106 A2 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A3 1.78693 0.00000 0.00000 0.00000 0.00000 1.78693 A4 1.78426 0.00000 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0.00000 0.00000 -3.11752 D41 1.93042 0.00000 0.00000 0.00000 0.00000 1.93042 D42 -1.10213 0.00000 -0.00000 0.00000 0.00000 -1.10213 D43 -2.23834 -0.00000 -0.00000 0.00000 0.00000 -2.23834 D44 1.01229 -0.00000 -0.00000 0.00000 0.00000 1.01229 D45 0.13009 -0.00000 -0.00000 -0.00000 -0.00000 0.13009 D46 -3.01019 -0.00000 -0.00000 -0.00000 -0.00000 -3.01019 D47 -1.92022 -0.00000 -0.00000 -0.00000 -0.00001 -1.92022 D48 1.22269 -0.00000 -0.00000 -0.00000 -0.00000 1.22269 D49 2.27818 -0.00000 -0.00000 -0.00000 -0.00001 2.27818 D50 -0.86209 -0.00000 -0.00000 -0.00000 -0.00000 -0.86210 D51 -3.06242 -0.00000 -0.00000 -0.00000 -0.00000 -3.06242 D52 0.00816 -0.00000 -0.00000 -0.00000 -0.00000 0.00816 D53 -0.02674 -0.00000 -0.00000 0.00000 -0.00000 -0.02674 D54 3.04385 -0.00000 -0.00000 -0.00000 -0.00000 3.04385 D55 0.02525 -0.00000 0.00000 0.00000 0.00000 0.02525 D56 3.11088 0.00000 0.00000 0.00000 0.00000 3.11088 D57 -3.00813 -0.00000 0.00000 0.00000 0.00000 -3.00813 D58 0.07750 0.00000 0.00000 0.00000 0.00000 0.07750 D59 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D60 -0.05677 -0.00000 -0.00000 -0.00000 -0.00000 -0.05677 D61 0.06503 -0.00000 0.00000 -0.00000 0.00000 0.06503 D62 -3.12984 -0.00000 -0.00000 -0.00000 -0.00000 -3.12984 D63 -3.10546 0.00000 0.00000 0.00000 0.00000 -3.10546 D64 0.09118 0.00000 0.00000 0.00000 0.00000 0.09118 D65 0.09010 0.00000 0.00000 0.00000 0.00000 0.09010 D66 -2.99644 0.00000 0.00000 0.00000 0.00000 -2.99644 D67 -0.03922 -0.00000 -0.00000 -0.00000 -0.00000 -0.03922 D68 3.04468 -0.00000 -0.00000 -0.00000 -0.00000 3.04468 D69 3.04017 0.00000 -0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 -0.00000 -0.00000 -0.00000 -0.00000 -0.04410 D71 0.07166 -0.00000 -0.00000 0.00000 -0.00000 0.07166 D72 -3.13024 -0.00000 0.00000 0.00000 0.00000 -3.13024 D73 -3.07123 -0.00000 -0.00000 -0.00000 -0.00000 -3.07123 D74 0.01006 -0.00000 -0.00000 0.00000 0.00000 0.01006 D75 0.00763 0.00000 -0.00000 0.00000 -0.00000 0.00763 D76 3.13341 0.00000 0.00000 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0.00000 0.00000 -0.01041 D95 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 -0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D106 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.070961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184297 5.327270 7.763833 2 9 0 -0.091047 7.405844 1.286570 3 9 0 2.995535 10.136961 4.854866 4 8 0 2.694556 5.903337 5.077581 5 1 0 1.744053 5.734022 5.026044 6 7 0 4.827407 6.201754 1.542021 7 7 0 4.811177 8.212073 2.581782 8 7 0 4.680981 7.209803 3.479011 9 7 0 1.876912 7.709043 8.781206 10 7 0 -0.081250 9.166750 15.977936 11 6 0 4.898788 7.555541 1.439857 12 6 0 4.681043 6.023332 2.841299 13 6 0 4.408459 7.491508 4.862919 14 6 0 2.904470 7.296051 5.174689 15 6 0 2.055712 8.087001 4.125159 16 6 0 1.302612 7.385013 3.180510 17 6 0 0.628566 8.093666 2.194388 18 6 0 0.631417 9.492787 2.165034 19 6 0 1.414025 10.162237 3.082685 20 6 0 2.129847 9.476741 4.024081 21 6 0 2.547317 7.824947 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759427 5.486596 9.392354 24 6 0 1.643066 6.831173 9.767296 25 6 0 1.278259 7.310260 11.107853 26 6 0 1.209670 6.440073 12.204936 27 6 0 0.859433 6.913499 13.460348 28 6 0 0.573988 8.275061 13.633225 29 6 0 0.644004 9.155323 12.543758 30 6 0 0.994665 8.671406 11.293319 31 6 0 0.212726 8.767197 14.926257 32 1 0 5.026485 8.072736 0.498832 33 1 0 4.572974 5.083882 3.362221 34 1 0 1.278175 6.302156 3.151692 35 1 0 -0.021734 10.001318 1.456124 36 1 0 2.557255 8.902120 6.630345 37 1 0 1.596425 4.609768 10.005158 38 1 0 1.441222 5.386067 12.090986 39 1 0 0.809300 6.238521 14.308286 40 1 0 0.422339 10.208179 12.684347 41 1 0 1.051763 9.341838 10.442566 42 1 0 4.706671 8.519533 5.056606 43 1 0 4.980619 6.812664 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173047 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460453 4.139841 4.675924 7 N 6.486621 5.134139 3.488361 4.004917 4.639225 8 N 5.304438 5.255233 3.647184 2.864989 3.632738 9 N 2.608136 7.754634 4.749974 4.200709 4.244950 10 N 9.345897 14.796524 11.581477 11.712076 11.621501 11 C 7.233694 4.994433 4.684910 4.563053 5.111851 12 C 5.563235 5.205897 4.880300 2.993574 3.671883 13 C 4.248073 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100836 2.351538 3.639048 2.780602 2.515281 17 C 6.410302 1.347248 4.105573 4.168771 3.851040 18 C 7.149093 2.376759 3.638572 5.061978 4.853005 19 C 6.773727 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683533 22 C 1.778811 6.748296 4.190139 2.862826 2.974286 23 C 1.690555 8.532965 6.613823 4.434569 4.373341 24 C 2.562912 8.675258 6.073662 4.894889 4.867587 25 C 3.991945 9.916739 7.073834 6.352127 6.299991 26 C 4.680985 11.037902 8.419016 7.300148 7.233295 27 C 6.059841 12.220748 9.434403 8.640538 8.562196 28 C 6.762568 12.395067 9.294630 9.128030 9.050386 29 C 6.314600 11.416008 8.100147 8.397856 8.332552 30 C 5.005571 10.144725 6.899639 7.013362 6.961935 31 C 8.186606 13.710821 10.538179 10.552612 10.467059 32 H 8.270179 5.220577 5.230756 5.577555 6.061320 33 H 5.013901 5.608291 5.499991 2.672530 3.345711 34 H 4.800344 2.563509 4.533856 2.423682 2.013209 35 H 8.154783 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148844 2.206637 3.379738 3.643065 37 H 2.425683 9.310176 7.683286 5.211548 5.106595 38 H 4.390885 11.097872 8.794790 7.143268 7.079985 39 H 6.749138 13.104898 10.456798 9.427220 9.342821 40 H 7.151170 11.748445 8.241795 9.030921 8.967419 41 H 4.957318 9.427956 5.969327 6.580664 6.544793 42 H 4.886921 6.202545 2.363209 3.300534 4.066585 43 H 3.892414 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293502 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451619 12 C 1.319613 2.207911 1.346993 6.781391 14.322421 13 C 3.587108 2.425899 1.438342 4.670014 12.104029 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231909 3.160735 2.842361 4.674783 12.092179 16 C 4.063118 3.654112 3.396053 5.639380 12.994759 17 C 4.651363 4.202181 4.342065 6.715093 13.843466 18 C 5.368926 4.391389 4.830892 6.964678 13.835117 19 C 5.450711 3.949011 4.421192 6.221380 13.019767 20 C 4.915586 3.296838 3.456065 5.081237 12.160580 21 C 5.696852 4.545129 3.752475 2.376732 9.923031 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817077 2.307937 7.765406 24 C 8.842587 7.973420 6.993913 1.340788 6.855672 25 C 10.263059 9.273007 8.353911 2.435302 5.386328 26 C 11.262441 10.426693 9.422539 3.711795 4.830815 27 C 12.581650 11.646707 10.692011 4.854124 3.507174 28 C 12.984120 11.836052 11.005009 5.055697 2.592705 29 C 12.135182 10.839558 10.111966 4.215280 3.509944 30 C 10.764614 9.521956 8.762912 2.831116 4.832038 31 C 14.388000 13.184840 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336722 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898482 4.056437 3.536954 5.833458 13.212360 35 H 6.161024 5.274991 5.830964 7.906719 14.545895 36 H 6.191656 4.684784 4.159935 2.551961 9.716439 37 H 9.197736 8.855380 7.672370 3.343985 7.697711 38 H 11.109107 10.477017 9.380201 4.067025 5.632039 39 H 13.383724 12.546746 11.541512 5.818148 3.486450 40 H 12.633586 11.194113 10.576601 4.857569 3.490832 41 H 10.165398 8.786438 8.136823 2.471236 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942300 43 H 4.007749 3.240816 2.081294 4.604671 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369632 4.596449 4.665967 3.833813 2.400972 18 C 4.742284 5.375306 5.054676 4.364681 2.801239 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246911 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617190 4.730111 5.881601 24 C 8.970545 7.606007 5.668894 4.785320 5.794919 25 C 10.326594 9.031669 6.987861 6.152008 7.068647 26 C 11.434194 9.995089 8.077313 7.282130 8.289207 27 C 12.697276 11.320835 9.319091 8.542872 9.484405 28 C 12.957617 11.764517 9.603926 8.828162 9.624665 29 C 11.998296 10.965617 8.714051 7.929047 8.602734 30 C 10.657301 9.593661 7.375378 6.555654 7.269792 31 C 14.328653 13.173491 10.977355 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428351 3.760523 2.779420 2.176666 35 H 5.494872 6.313413 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926784 6.531047 5.679835 6.846640 38 H 11.406487 9.821368 8.092115 7.322862 8.433685 39 H 13.566685 12.104896 10.185229 9.430308 10.424323 40 H 12.390062 11.512389 9.189352 8.428311 8.968110 41 H 9.951846 9.053365 6.769313 5.947126 6.518601 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027763 4.295603 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511503 7.738628 8.340032 7.860842 6.699016 24 C 6.618791 7.744161 8.118005 7.472112 6.341963 25 C 7.927732 8.971381 9.227992 8.517953 7.456451 26 C 9.074239 10.162830 10.509666 9.854528 8.774649 27 C 10.300184 11.329958 11.588306 10.888423 9.860390 28 C 10.515813 11.440405 11.532804 10.750859 9.808179 29 C 9.551867 10.403692 10.384217 9.545612 8.654244 30 C 8.219934 9.124602 9.172361 8.355414 7.401285 31 C 11.876904 12.756452 12.788691 11.985802 11.092171 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002935 5.097154 6.033868 5.987219 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904198 4.898648 3.934560 2.702865 37 H 7.373203 8.607115 9.286693 8.876025 7.729505 38 H 9.132994 10.292432 10.772441 10.196177 9.070986 39 H 11.197554 12.256458 12.573006 11.906946 10.862541 40 H 9.953294 10.702940 10.545684 9.652847 8.857245 41 H 7.525261 8.352812 8.289573 7.414320 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017360 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470858 5.547500 4.963374 3.756133 2.422470 30 C 5.105434 4.162891 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944517 11.277495 33 H 4.635415 5.285581 6.666387 7.256885 8.706705 34 H 3.894499 4.639290 6.312099 6.646745 8.019773 35 H 6.067700 7.171104 9.302633 9.049693 10.103843 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934250 38 H 6.195705 4.838891 2.719187 2.743832 2.166940 39 H 8.151405 6.875377 5.063055 4.654782 3.407539 40 H 6.956497 6.192484 5.909177 4.626395 3.408206 41 H 4.477776 3.773645 4.057910 2.666283 2.149701 42 H 2.690727 3.866105 6.056704 5.867439 7.059316 43 H 2.820215 3.519235 5.223521 5.417533 6.738205 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420408 13.664152 13.870037 12.863062 11.538411 33 H 9.557441 10.913755 11.474713 10.784899 9.411533 34 H 9.054553 10.335253 10.688814 9.836342 8.484092 35 H 11.390161 12.426281 12.313270 11.139773 9.978584 36 H 6.241292 7.313422 7.305263 6.220377 4.923235 37 H 2.887666 4.217662 5.257625 5.292794 4.303299 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225071 9.381016 9.523509 8.542069 7.259384 43 H 7.701651 8.964482 9.365192 8.597047 7.273626 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076920 4.921631 3.519120 0.000000 35 H 13.528581 5.488201 6.994692 4.271828 0.000000 36 H 8.621901 6.661864 5.415044 4.527349 5.884895 37 H 6.589086 10.683056 7.294740 7.066502 10.235879 38 H 4.580394 12.427805 9.278498 8.987590 11.685079 39 H 2.670579 14.555069 11.632488 11.166624 13.417427 40 H 2.673300 13.200191 11.418766 10.337358 11.238905 41 H 4.597573 10.783640 8.981114 7.902390 9.074329 42 H 10.847438 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589898 2.231010 0.000000 39 H 8.312694 4.667903 2.458134 0.000000 40 H 6.550923 6.316545 4.964169 4.306403 0.000000 41 H 4.122243 4.783354 4.303150 4.963180 2.484412 42 H 2.691286 7.031931 8.364465 10.294956 8.910076 43 H 3.393562 6.049978 7.616035 9.762989 9.160933 41 42 43 41 H 0.000000 42 H 6.560725 0.000000 43 H 6.801608 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465270930 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016951633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000057 -0.000034 0.000018 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3252 338. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3084 3061. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000000039 -0.000000112 2 9 -0.000000704 -0.000000217 0.000000290 3 9 -0.000000829 0.000000316 0.000000044 4 8 0.000000146 0.000000224 -0.000000155 5 1 0.000000166 -0.000000001 -0.000000042 6 7 -0.000000398 0.000000883 -0.000000429 7 7 -0.000000713 0.000000822 -0.000000319 8 7 -0.000000369 0.000000752 -0.000000359 9 7 0.000000232 -0.000000144 0.000000026 10 7 0.000000845 -0.000000984 0.000000381 11 6 -0.000000720 0.000000909 -0.000000361 12 6 -0.000000184 0.000000785 -0.000000412 13 6 -0.000000257 0.000000609 -0.000000299 14 6 -0.000000160 0.000000277 -0.000000124 15 6 -0.000000493 0.000000092 0.000000035 16 6 -0.000000441 0.000000013 0.000000113 17 6 -0.000000729 -0.000000077 0.000000241 18 6 -0.000001059 -0.000000101 0.000000312 19 6 -0.000001112 0.000000020 0.000000205 20 6 -0.000000830 0.000000120 0.000000083 21 6 -0.000000105 0.000000101 -0.000000047 22 6 0.000000199 -0.000000030 -0.000000026 23 6 0.000000808 -0.000000237 -0.000000061 24 6 0.000000547 -0.000000285 0.000000026 25 6 0.000000619 -0.000000422 0.000000116 26 6 0.000000962 -0.000000498 0.000000087 27 6 0.000001016 -0.000000592 0.000000146 28 6 0.000000731 -0.000000706 0.000000272 29 6 0.000000384 -0.000000662 0.000000327 30 6 0.000000329 -0.000000477 0.000000216 31 6 0.000000816 -0.000000886 0.000000252 32 1 -0.000000960 0.000000984 -0.000000356 33 1 0.000000096 0.000000731 -0.000000451 34 1 -0.000000208 -0.000000000 0.000000049 35 1 -0.000001264 -0.000000215 0.000000423 36 1 -0.000000334 0.000000105 0.000000019 37 1 0.000001086 -0.000000291 -0.000000078 38 1 0.000001191 -0.000000437 -0.000000022 39 1 0.000001292 -0.000000691 0.000000100 40 1 0.000000173 -0.000000703 0.000000361 41 1 0.000000071 -0.000000435 0.000000232 42 1 -0.000000455 0.000000673 -0.000000289 43 1 -0.000000009 0.000000713 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001292 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000009 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 56 DE= -4.55D-13 DEPred=-2.07D-11 R= 2.20D-02 Trust test= 2.20D-02 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00034 0.00237 0.00569 0.00616 0.01057 Eigenvalues --- 0.01293 0.01345 0.01514 0.01579 0.01794 Eigenvalues --- 0.01826 0.01834 0.01894 0.02019 0.02054 Eigenvalues --- 0.02062 0.02085 0.02123 0.02128 0.02164 Eigenvalues --- 0.02166 0.02169 0.02195 0.02200 0.02289 Eigenvalues --- 0.02335 0.02375 0.02451 0.02464 0.02500 Eigenvalues --- 0.02553 0.03961 0.04660 0.05380 0.05521 Eigenvalues --- 0.05737 0.06201 0.06524 0.07249 0.07326 Eigenvalues --- 0.08102 0.08336 0.09233 0.12664 0.13207 Eigenvalues --- 0.14965 0.15614 0.15835 0.15858 0.15967 Eigenvalues --- 0.16000 0.16005 0.16010 0.16013 0.16139 Eigenvalues --- 0.16262 0.16441 0.19287 0.21002 0.22034 Eigenvalues --- 0.22979 0.23048 0.23408 0.23587 0.23752 Eigenvalues --- 0.23948 0.24413 0.24670 0.24897 0.24945 Eigenvalues --- 0.25037 0.25272 0.25763 0.25937 0.25999 Eigenvalues --- 0.26971 0.30183 0.32393 0.33449 0.34352 Eigenvalues --- 0.34403 0.34904 0.35054 0.35266 0.35295 Eigenvalues --- 0.35317 0.35387 0.35430 0.35604 0.35765 Eigenvalues --- 0.35928 0.36004 0.36325 0.37378 0.40067 Eigenvalues --- 0.40716 0.41318 0.41551 0.42039 0.42358 Eigenvalues --- 0.43366 0.43816 0.44919 0.45055 0.45456 Eigenvalues --- 0.45805 0.46496 0.46664 0.46851 0.48483 Eigenvalues --- 0.49215 0.51363 0.51829 0.52257 0.53204 Eigenvalues --- 0.53713 0.54091 0.54635 0.56445 0.57733 Eigenvalues --- 0.60222 0.66358 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.66210895D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85854 0.14146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 -0.00000 0.00000 -0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 -0.00000 0.00000 0.00000 2.66789 R7 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R8 2.49371 0.00000 -0.00000 0.00000 0.00000 2.49371 R9 2.55394 -0.00000 -0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 -0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 -0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 0.00000 -0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 0.00000 -0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 -0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 -0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 -0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.052772D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184295 5.327270 7.763833 2 9 0 -0.091047 7.405849 1.286569 3 9 0 2.995538 10.136960 4.854866 4 8 0 2.694553 5.903337 5.077580 5 1 0 1.744050 5.734024 5.026044 6 7 0 4.827405 6.201752 1.542021 7 7 0 4.811179 8.212070 2.581782 8 7 0 4.680980 7.209801 3.479011 9 7 0 1.876911 7.709043 8.781206 10 7 0 -0.081250 9.166749 15.977936 11 6 0 4.898789 7.555539 1.439857 12 6 0 4.681040 6.023329 2.841299 13 6 0 4.408459 7.491505 4.862919 14 6 0 2.904469 7.296051 5.174689 15 6 0 2.055713 8.087002 4.125159 16 6 0 1.302612 7.385016 3.180510 17 6 0 0.628568 8.093670 2.194387 18 6 0 0.631421 9.492791 2.165033 19 6 0 1.414029 10.162240 3.082685 20 6 0 2.129850 9.476742 4.024081 21 6 0 2.547317 7.824946 6.503932 22 6 0 2.193389 7.100949 7.629116 23 6 0 1.759426 5.486596 9.392353 24 6 0 1.643065 6.831174 9.767296 25 6 0 1.278259 7.310260 11.107853 26 6 0 1.209681 6.440075 12.204938 27 6 0 0.859443 6.913501 13.460350 28 6 0 0.573988 8.275061 13.633225 29 6 0 0.643994 9.155321 12.543756 30 6 0 0.994654 8.671405 11.293317 31 6 0 0.212726 8.767196 14.926257 32 1 0 5.026487 8.072734 0.498833 33 1 0 4.572970 5.083880 3.362221 34 1 0 1.278174 6.302159 3.151691 35 1 0 -0.021729 10.001322 1.456124 36 1 0 2.557256 8.902120 6.630345 37 1 0 1.596422 4.609768 10.005158 38 1 0 1.441242 5.386070 12.090990 39 1 0 0.809318 6.238524 14.308290 40 1 0 0.422320 10.208176 12.684343 41 1 0 1.051745 9.341835 10.442563 42 1 0 4.706672 8.519530 5.056606 43 1 0 4.980618 6.812661 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173048 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460453 4.139841 4.675924 7 N 6.486620 5.134139 3.488361 4.004917 4.639225 8 N 5.304437 5.255233 3.647184 2.864989 3.632738 9 N 2.608136 7.754635 4.749974 4.200709 4.244949 10 N 9.345897 14.796524 11.581478 11.712076 11.621500 11 C 7.233694 4.994433 4.684911 4.563053 5.111852 12 C 5.563235 5.205897 4.880300 2.993574 3.671883 13 C 4.248073 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568655 3.623553 2.370247 2.466499 2.538747 16 C 5.100837 2.351538 3.639048 2.780602 2.515281 17 C 6.410303 1.347248 4.105573 4.168772 3.851040 18 C 7.149094 2.376759 3.638572 5.061979 4.853005 19 C 6.773728 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397653 2.683533 22 C 1.778811 6.748296 4.190139 2.862826 2.974285 23 C 1.690555 8.532967 6.613823 4.434569 4.373342 24 C 2.562912 8.675259 6.073662 4.894889 4.867587 25 C 3.991945 9.916741 7.073834 6.352127 6.299991 26 C 4.680985 11.037907 8.419015 7.300148 7.233297 27 C 6.059840 12.220752 9.434402 8.640538 8.562197 28 C 6.762568 12.395068 9.294631 9.128030 9.050386 29 C 6.314600 11.416006 8.100149 8.397856 8.332550 30 C 5.005571 10.144722 6.899641 7.013362 6.961933 31 C 8.186605 13.710822 10.538179 10.552611 10.467059 32 H 8.270179 5.220577 5.230756 5.577556 6.061320 33 H 5.013900 5.608290 5.499991 2.672530 3.345711 34 H 4.800345 2.563509 4.533856 2.423682 2.013210 35 H 8.154784 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148844 2.206637 3.379738 3.643065 37 H 2.425683 9.310178 7.683286 5.211548 5.106596 38 H 4.390885 11.097879 8.794787 7.143267 7.079988 39 H 6.749138 13.104904 10.456796 9.427220 9.342823 40 H 7.151169 11.748440 8.241798 9.030921 8.967417 41 H 4.957318 9.427950 5.969331 6.580663 6.544790 42 H 4.886920 6.202545 2.363209 3.300534 4.066585 43 H 3.892412 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293503 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451619 12 C 1.319613 2.207911 1.346993 6.781391 14.322421 13 C 3.587108 2.425899 1.438342 4.670013 12.104029 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231909 3.160735 2.842361 4.674783 12.092179 16 C 4.063117 3.654112 3.396053 5.639381 12.994760 17 C 4.651362 4.202181 4.342065 6.715093 13.843466 18 C 5.368926 4.391390 4.830892 6.964678 13.835118 19 C 5.450711 3.949012 4.421192 6.221380 13.019768 20 C 4.915586 3.296839 3.456066 5.081237 12.160580 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945142 6.817076 2.307937 7.765405 24 C 8.842587 7.973420 6.993912 1.340788 6.855672 25 C 10.263058 9.273007 8.353911 2.435302 5.386328 26 C 11.262439 10.426691 9.422537 3.711795 4.830815 27 C 12.581648 11.646705 10.692009 4.854124 3.507174 28 C 12.984120 11.836053 11.005009 5.055697 2.592704 29 C 12.135183 10.839561 10.111969 4.215281 3.509943 30 C 10.764615 9.521958 8.762914 2.831117 4.832038 31 C 14.388000 13.184840 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336722 33 H 2.151163 3.232863 2.131864 6.597394 14.053038 34 H 3.898482 4.056437 3.536954 5.833459 13.212361 35 H 6.161024 5.274991 5.830964 7.906719 14.545896 36 H 6.191657 4.684784 4.159935 2.551960 9.716440 37 H 9.197736 8.855379 7.672370 3.343985 7.697710 38 H 11.109103 10.477012 9.380196 4.067023 5.632039 39 H 13.383721 12.546743 11.541509 5.818148 3.486450 40 H 12.633588 11.194117 10.576605 4.857570 3.490832 41 H 10.165401 8.786443 8.136828 2.471238 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942301 43 H 4.007749 3.240816 2.081294 4.604671 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658282 3.533854 2.559416 1.397250 17 C 4.369633 4.596449 4.665966 3.833813 2.400972 18 C 4.742284 5.375306 5.054676 4.364681 2.801240 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502078 3.565236 2.562794 3.642659 23 C 8.796495 7.193068 5.617189 4.730111 5.881602 24 C 8.970545 7.606007 5.668893 4.785320 5.794919 25 C 10.326594 9.031668 6.987861 6.152008 7.068647 26 C 11.434192 9.995087 8.077309 7.282129 8.289208 27 C 12.697274 11.320833 9.319089 8.542872 9.484406 28 C 12.957617 11.764517 9.603926 8.828162 9.624666 29 C 11.998298 10.965619 8.714054 7.929047 8.602734 30 C 10.657303 9.593663 7.375381 6.555655 7.269791 31 C 14.328653 13.173491 10.977356 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428351 3.760523 2.779420 2.176666 35 H 5.494872 6.313413 6.126337 5.450583 3.886404 36 H 5.851259 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926784 6.531047 5.679836 6.846641 38 H 11.406483 9.821363 8.092109 7.322860 8.433686 39 H 13.566682 12.104893 10.185225 9.430307 10.424324 40 H 12.390066 11.512392 9.189356 8.428312 8.968109 41 H 9.951850 9.053369 6.769318 5.947127 6.518600 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027764 4.295603 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511504 7.738630 8.340033 7.860843 6.699017 24 C 6.618792 7.744162 8.118006 7.472113 6.341964 25 C 7.927733 8.971382 9.227993 8.517953 7.456451 26 C 9.074241 10.162834 10.509669 9.854530 8.774650 27 C 10.300187 11.329961 11.588309 10.888425 9.860391 28 C 10.515813 11.440406 11.532805 10.750860 9.808180 29 C 9.551866 10.403690 10.384216 9.545611 8.654244 30 C 8.219932 9.124600 9.172360 8.355414 7.401286 31 C 11.876905 12.756452 12.788692 11.985803 11.092171 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002934 5.097154 6.033868 5.987219 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972040 4.904198 4.898647 3.934560 2.702865 37 H 7.373205 8.607116 9.286694 8.876025 7.729505 38 H 9.132998 10.292438 10.772445 10.196180 9.070986 39 H 11.197557 12.256463 12.573010 11.906948 10.862542 40 H 9.953291 10.702937 10.545681 9.652846 8.857245 41 H 7.525257 8.352808 8.289569 7.414318 6.509794 42 H 4.049010 5.000459 5.090786 4.175687 2.936388 43 H 4.385797 5.613217 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017359 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411036 6.328533 5.212081 4.262997 2.793625 29 C 6.470859 5.547500 4.963373 3.756133 2.422469 30 C 5.105435 4.162892 3.787023 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944517 11.277495 33 H 4.635414 5.285581 6.666387 7.256884 8.706705 34 H 3.894499 4.639290 6.312100 6.646745 8.019774 35 H 6.067700 7.171105 9.302635 9.049694 10.103844 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234591 2.934250 38 H 6.195703 4.838890 2.719188 2.743831 2.166940 39 H 8.151404 6.875376 5.063056 4.654782 3.407539 40 H 6.956499 6.192485 5.909176 4.626395 3.408206 41 H 4.477778 3.773646 4.057909 2.666283 2.149701 42 H 2.690727 3.866105 6.056703 5.867438 7.059316 43 H 2.820215 3.519234 5.223520 5.417532 6.738204 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420406 13.664150 13.870038 12.863064 11.538413 33 H 9.557438 10.913753 11.474712 10.784901 9.411534 34 H 9.054556 10.335256 10.688815 9.836341 8.484090 35 H 11.390165 12.426285 12.313271 11.139771 9.978582 36 H 6.241291 7.313422 7.305264 6.220379 4.923237 37 H 2.887667 4.217662 5.257624 5.292792 4.303297 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878250 3.398026 2.148502 1.084675 42 H 8.225067 9.381013 9.523509 8.542072 7.259387 43 H 7.701647 8.964478 9.365192 8.597050 7.273630 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076920 4.921631 3.519120 0.000000 35 H 13.528582 5.488201 6.994691 4.271828 0.000000 36 H 8.621901 6.661864 5.415044 4.527348 5.884894 37 H 6.589085 10.683056 7.294740 7.066503 10.235881 38 H 4.580394 12.427802 9.278494 8.987595 11.685085 39 H 2.670579 14.555066 11.632485 11.166627 13.417432 40 H 2.673299 13.200195 11.418768 10.337355 11.238901 41 H 4.597573 10.783643 8.981117 7.902386 9.074324 42 H 10.847438 4.590774 3.833081 4.505556 6.125109 43 H 10.742805 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589896 2.231013 0.000000 39 H 8.312693 4.667904 2.458134 0.000000 40 H 6.550925 6.316543 4.964169 4.306403 0.000000 41 H 4.122246 4.783352 4.303149 4.963181 2.484412 42 H 2.691286 7.031931 8.364458 10.294951 8.910082 43 H 3.393563 6.049976 7.616027 9.762983 9.160939 41 42 43 41 H 0.000000 42 H 6.560732 0.000000 43 H 6.801615 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465068699 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016749375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1945 26. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2653 591. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000000041 -0.000000137 2 9 -0.000000706 -0.000000219 0.000000288 3 9 -0.000000885 0.000000265 -0.000000011 4 8 0.000000135 0.000000206 -0.000000163 5 1 0.000000176 0.000000011 -0.000000040 6 7 -0.000000397 0.000000886 -0.000000423 7 7 -0.000000719 0.000000834 -0.000000317 8 7 -0.000000370 0.000000746 -0.000000352 9 7 0.000000212 -0.000000187 0.000000065 10 7 0.000000843 -0.000000978 0.000000392 11 6 -0.000000718 0.000000901 -0.000000369 12 6 -0.000000186 0.000000782 -0.000000417 13 6 -0.000000239 0.000000622 -0.000000308 14 6 -0.000000167 0.000000222 -0.000000101 15 6 -0.000000465 0.000000174 0.000000052 16 6 -0.000000463 -0.000000027 0.000000089 17 6 -0.000000759 -0.000000132 0.000000211 18 6 -0.000001059 -0.000000081 0.000000295 19 6 -0.000001059 0.000000015 0.000000281 20 6 -0.000000784 0.000000195 0.000000121 21 6 -0.000000111 0.000000117 -0.000000026 22 6 0.000000211 -0.000000032 -0.000000030 23 6 0.000000804 -0.000000194 -0.000000048 24 6 0.000000550 -0.000000250 0.000000037 25 6 0.000000624 -0.000000415 0.000000084 26 6 0.000000965 -0.000000486 0.000000044 27 6 0.000001025 -0.000000665 0.000000136 28 6 0.000000738 -0.000000707 0.000000238 29 6 0.000000400 -0.000000629 0.000000253 30 6 0.000000341 -0.000000512 0.000000213 31 6 0.000000791 -0.000000855 0.000000342 32 1 -0.000000961 0.000000984 -0.000000354 33 1 0.000000097 0.000000732 -0.000000451 34 1 -0.000000206 -0.000000013 0.000000050 35 1 -0.000001281 -0.000000206 0.000000407 36 1 -0.000000335 0.000000105 0.000000014 37 1 0.000001086 -0.000000293 -0.000000080 38 1 0.000001182 -0.000000437 -0.000000018 39 1 0.000001283 -0.000000697 0.000000114 40 1 0.000000175 -0.000000694 0.000000372 41 1 0.000000074 -0.000000439 0.000000248 42 1 -0.000000458 0.000000678 -0.000000288 43 1 -0.000000014 0.000000712 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000010 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 57 Trust test= 0.00D+00 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00031 0.00260 0.00567 0.00614 0.01061 Eigenvalues --- 0.01316 0.01345 0.01523 0.01579 0.01794 Eigenvalues --- 0.01829 0.01835 0.01915 0.02019 0.02056 Eigenvalues --- 0.02062 0.02088 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02170 0.02195 0.02200 0.02287 Eigenvalues --- 0.02340 0.02372 0.02451 0.02464 0.02505 Eigenvalues --- 0.02553 0.03968 0.04662 0.05395 0.05522 Eigenvalues --- 0.05739 0.06243 0.06530 0.07281 0.07332 Eigenvalues --- 0.08111 0.08336 0.09260 0.12661 0.13183 Eigenvalues --- 0.14961 0.15660 0.15847 0.15858 0.15967 Eigenvalues --- 0.15997 0.16005 0.16009 0.16012 0.16141 Eigenvalues --- 0.16262 0.16455 0.19234 0.21143 0.22034 Eigenvalues --- 0.22979 0.23040 0.23408 0.23600 0.23753 Eigenvalues --- 0.23948 0.24419 0.24693 0.24886 0.24929 Eigenvalues --- 0.25036 0.25273 0.25763 0.25942 0.25993 Eigenvalues --- 0.26996 0.30205 0.32454 0.33444 0.34339 Eigenvalues --- 0.34434 0.34901 0.35063 0.35263 0.35298 Eigenvalues --- 0.35318 0.35386 0.35426 0.35608 0.35769 Eigenvalues --- 0.35935 0.36001 0.36364 0.37432 0.40020 Eigenvalues --- 0.40714 0.41312 0.41512 0.42052 0.42359 Eigenvalues --- 0.43270 0.43757 0.44930 0.45105 0.45450 Eigenvalues --- 0.45802 0.46496 0.46688 0.46860 0.48511 Eigenvalues --- 0.49202 0.51369 0.51817 0.52254 0.53206 Eigenvalues --- 0.53630 0.54085 0.54469 0.56433 0.57635 Eigenvalues --- 0.60258 0.66484 1.26238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.04065825D-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= 3.14329633D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 -0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 0.00000 0.00000 0.00000 2.61539 R32 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R33 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 0.00000 0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 -0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 -0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 -0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R39 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65013 0.00000 0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 -0.00000 0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 -0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 0.00000 0.00000 0.00000 0.00000 1.78693 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A6 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A7 2.24983 0.00000 0.00000 -0.00000 -0.00000 2.24983 A8 1.95651 0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 -0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 -0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 -0.00000 0.00000 -0.00000 -0.00000 1.93163 A16 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 0.00000 0.00000 -0.00000 -0.00000 1.91777 A18 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 0.00000 0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 0.00000 0.00000 0.00000 0.00000 1.82875 A22 1.95189 -0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A24 1.90507 -0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 -0.00000 0.00000 -0.00000 -0.00000 1.95144 A26 1.86713 0.00000 0.00000 0.00000 0.00000 1.86713 A27 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A28 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A29 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A30 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A31 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A32 2.07156 0.00000 0.00000 -0.00000 -0.00000 2.07156 A33 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A34 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A35 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A36 2.06283 0.00000 0.00000 -0.00000 -0.00000 2.06283 A37 2.07023 -0.00000 0.00000 0.00000 0.00000 2.07023 A38 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A39 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A40 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A43 2.22333 -0.00000 0.00000 0.00000 0.00000 2.22333 A44 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 A45 2.01210 0.00000 0.00000 0.00000 0.00000 2.01210 A46 1.96708 0.00000 0.00000 -0.00000 -0.00000 1.96708 A47 2.19504 -0.00000 0.00000 0.00000 0.00000 2.19504 A48 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A49 1.94895 0.00000 0.00000 0.00000 0.00000 1.94895 A50 2.10252 -0.00000 0.00000 -0.00000 -0.00000 2.10252 A51 2.23157 -0.00000 0.00000 0.00000 0.00000 2.23157 A52 2.00110 -0.00000 0.00000 -0.00000 -0.00000 2.00110 A53 2.09524 0.00000 0.00000 -0.00000 -0.00000 2.09524 A54 2.18674 -0.00000 0.00000 0.00000 0.00000 2.18674 A55 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A56 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08168 0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10471 0.00000 0.00000 0.00000 0.00000 2.10471 A59 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A60 2.07211 -0.00000 0.00000 -0.00000 -0.00000 2.07211 A61 2.08825 -0.00000 0.00000 0.00000 0.00000 2.08825 A62 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A63 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A64 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A65 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A66 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A67 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A68 2.09231 -0.00000 0.00000 0.00000 0.00000 2.09231 A69 2.10295 0.00000 0.00000 -0.00000 -0.00000 2.10295 A70 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A72 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D2 3.07904 0.00000 0.00000 0.00000 0.00000 3.07904 D3 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D4 3.12417 -0.00000 0.00000 0.00001 0.00001 3.12418 D5 -2.87971 0.00000 0.00000 0.00000 0.00000 -2.87971 D6 -0.81821 -0.00000 0.00000 0.00000 0.00000 -0.81821 D7 1.28149 0.00000 0.00000 0.00000 0.00000 1.28150 D8 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D11 3.12936 -0.00000 0.00000 0.00000 0.00000 3.12936 D12 -0.01234 -0.00000 0.00000 0.00000 0.00000 -0.01234 D13 -3.02420 0.00000 0.00000 0.00000 0.00000 -3.02420 D14 0.00522 -0.00000 0.00000 0.00000 0.00000 0.00522 D15 -3.12786 -0.00000 0.00000 -0.00000 -0.00000 -3.12786 D16 0.01593 0.00000 0.00000 -0.00000 -0.00000 0.01593 D17 -3.12512 -0.00000 0.00000 -0.00000 -0.00000 -3.12512 D18 3.01421 -0.00000 0.00000 -0.00000 -0.00000 3.01421 D19 -0.12685 -0.00000 0.00000 -0.00000 -0.00000 -0.12685 D20 1.74610 -0.00000 0.00000 -0.00000 -0.00000 1.74610 D21 -0.36344 0.00000 0.00000 -0.00000 -0.00000 -0.36344 D22 -2.45194 -0.00000 0.00000 -0.00000 -0.00000 -2.45194 D23 -1.23844 -0.00000 0.00000 -0.00000 -0.00000 -1.23844 D24 2.93520 0.00000 0.00000 -0.00000 -0.00000 2.93520 D25 0.84670 -0.00000 0.00000 -0.00000 -0.00000 0.84670 D26 0.01234 -0.00000 0.00000 -0.00000 -0.00000 0.01234 D27 -3.07621 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D28 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D29 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D30 1.20772 0.00000 0.00000 -0.00000 -0.00000 1.20772 D31 -0.88532 0.00000 0.00000 -0.00000 -0.00000 -0.88532 D32 -2.94760 0.00000 0.00000 -0.00000 -0.00000 -2.94760 D33 -2.99460 -0.00000 0.00000 -0.00000 -0.00000 -2.99460 D34 1.19554 0.00000 0.00000 -0.00000 -0.00000 1.19554 D35 -0.86674 0.00000 0.00000 -0.00000 -0.00000 -0.86674 D36 -0.89469 -0.00000 0.00000 -0.00000 -0.00000 -0.89469 D37 -2.98774 0.00000 0.00000 -0.00000 -0.00000 -2.98774 D38 1.23317 0.00000 0.00000 -0.00000 -0.00000 1.23317 D39 -0.08496 0.00000 0.00000 -0.00000 -0.00000 -0.08496 D40 -3.11752 -0.00000 0.00000 -0.00000 -0.00000 -3.11752 D41 1.93042 0.00000 0.00000 -0.00000 -0.00000 1.93042 D42 -1.10213 0.00000 0.00000 -0.00000 -0.00000 -1.10213 D43 -2.23834 -0.00000 0.00000 -0.00000 -0.00000 -2.23834 D44 1.01229 -0.00000 0.00000 -0.00000 -0.00000 1.01229 D45 0.13009 -0.00000 0.00000 -0.00000 -0.00000 0.13008 D46 -3.01019 -0.00000 0.00000 -0.00000 -0.00000 -3.01019 D47 -1.92022 -0.00000 0.00000 -0.00000 -0.00000 -1.92022 D48 1.22269 -0.00000 0.00000 -0.00000 -0.00000 1.22269 D49 2.27818 -0.00000 0.00000 -0.00000 -0.00000 2.27818 D50 -0.86210 -0.00000 0.00000 -0.00000 -0.00000 -0.86210 D51 -3.06242 -0.00000 0.00000 -0.00000 -0.00000 -3.06242 D52 0.00816 -0.00000 0.00000 -0.00000 -0.00000 0.00816 D53 -0.02674 -0.00000 0.00000 -0.00000 -0.00000 -0.02674 D54 3.04385 0.00000 0.00000 -0.00000 -0.00000 3.04385 D55 0.02525 0.00000 0.00000 0.00000 0.00000 0.02525 D56 3.11088 0.00000 0.00000 0.00000 0.00000 3.11088 D57 -3.00813 0.00000 0.00000 0.00000 0.00000 -3.00813 D58 0.07750 0.00000 0.00000 0.00000 0.00000 0.07750 D59 3.13810 0.00000 0.00000 -0.00000 -0.00000 3.13810 D60 -0.05677 0.00000 0.00000 0.00000 0.00000 -0.05677 D61 0.06503 -0.00000 0.00000 0.00000 0.00000 0.06503 D62 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12984 D63 -3.10546 -0.00000 0.00000 -0.00000 -0.00000 -3.10546 D64 0.09118 0.00000 0.00000 0.00000 0.00000 0.09118 D65 0.09010 -0.00000 0.00000 -0.00000 -0.00000 0.09010 D66 -2.99644 0.00000 0.00000 -0.00000 -0.00000 -2.99644 D67 -0.03922 0.00000 0.00000 0.00000 0.00000 -0.03922 D68 3.04468 -0.00000 0.00000 0.00000 0.00000 3.04468 D69 3.04017 -0.00000 0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 -0.00000 0.00000 -0.00000 -0.00000 -0.04410 D71 0.07166 -0.00000 0.00000 -0.00000 -0.00000 0.07165 D72 -3.13024 -0.00000 0.00000 0.00000 0.00000 -3.13024 D73 -3.07123 -0.00000 0.00000 -0.00000 -0.00000 -3.07123 D74 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00763 D76 3.13342 0.00000 0.00000 0.00000 0.00000 3.13342 D77 -3.11538 0.00000 0.00000 -0.00001 -0.00001 -3.11538 D78 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D79 -2.98341 -0.00000 0.00000 -0.00006 -0.00006 -2.98347 D80 0.15600 -0.00000 0.00000 -0.00006 -0.00006 0.15594 D81 0.17478 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-0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D106 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.566018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184308 5.327270 7.763835 2 9 0 -0.091046 7.405816 1.286570 3 9 0 2.995512 10.136964 4.854862 4 8 0 2.694569 5.903338 5.077583 5 1 0 1.744067 5.734015 5.026045 6 7 0 4.827417 6.201766 1.542024 7 7 0 4.811170 8.212087 2.581780 8 7 0 4.680983 7.209818 3.479012 9 7 0 1.876909 7.709041 8.781206 10 7 0 -0.081241 9.166755 15.977937 11 6 0 4.898786 7.555554 1.439856 12 6 0 4.681055 6.023345 2.841302 13 6 0 4.408459 7.491523 4.862919 14 6 0 2.904471 7.296054 5.174689 15 6 0 2.055707 8.086996 4.125158 16 6 0 1.302613 7.385000 3.180510 17 6 0 0.628562 8.093646 2.194387 18 6 0 0.631401 9.492767 2.165031 19 6 0 1.414002 10.162225 3.082682 20 6 0 2.129830 9.476736 4.024079 21 6 0 2.547315 7.824948 6.503932 22 6 0 2.193392 7.100949 7.629116 23 6 0 1.759435 5.486594 9.392354 24 6 0 1.643066 6.831172 9.767296 25 6 0 1.278258 7.310259 11.107853 26 6 0 1.209614 6.440062 12.204925 27 6 0 0.859378 6.913490 13.460337 28 6 0 0.573991 8.275063 13.633225 29 6 0 0.644062 9.155333 12.543769 30 6 0 0.994720 8.671415 11.293330 31 6 0 0.212732 8.767200 14.926258 32 1 0 5.026479 8.072748 0.498831 33 1 0 4.572995 5.083896 3.362226 34 1 0 1.278186 6.302142 3.151693 35 1 0 -0.021754 10.001291 1.456120 36 1 0 2.557246 8.902122 6.630344 37 1 0 1.596441 4.609766 10.005159 38 1 0 1.441116 5.386046 12.090968 39 1 0 0.809201 6.238504 14.308267 40 1 0 0.422442 10.208198 12.684366 41 1 0 1.051861 9.341854 10.442586 42 1 0 4.706662 8.519550 5.056604 43 1 0 4.980625 6.812685 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173043 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802632 4.488455 4.580543 0.966840 0.000000 6 N 6.816282 5.070135 5.460454 4.139841 4.675922 7 N 6.486621 5.134137 3.488362 4.004916 4.639223 8 N 5.304439 5.255233 3.647185 2.864989 3.632737 9 N 2.608136 7.754635 4.749974 4.200709 4.244951 10 N 9.345899 14.796529 11.581473 11.712077 11.621505 11 C 7.233695 4.994431 4.684912 4.563052 5.111849 12 C 5.563236 5.205897 4.880301 2.993574 3.671882 13 C 4.248076 5.748318 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568653 3.623553 2.370247 2.466499 2.538746 16 C 5.100833 2.351538 3.639048 2.780602 2.515279 17 C 6.410299 1.347248 4.105574 4.168771 3.851038 18 C 7.149090 2.376759 3.638572 5.061978 4.853003 19 C 6.773725 3.617869 2.375381 4.874177 4.847127 20 C 5.586305 4.088393 1.369492 3.768020 3.893675 21 C 2.820908 5.861526 2.875018 2.397654 2.683534 22 C 1.778811 6.748296 4.190139 2.862826 2.974287 23 C 1.690555 8.532961 6.613823 4.434569 4.373341 24 C 2.562913 8.675257 6.073663 4.894890 4.867588 25 C 3.991945 9.916740 7.073833 6.352127 6.299993 26 C 4.680985 11.037884 8.419023 7.300149 7.233289 27 C 6.059841 12.220733 9.434408 8.640539 8.562191 28 C 6.762570 12.395070 9.294627 9.128031 9.050390 29 C 6.314602 11.416030 8.100136 8.397856 8.332563 30 C 5.005573 10.144747 6.899628 7.013363 6.961947 31 C 8.186607 13.710826 10.538175 10.552612 10.467063 32 H 8.270179 5.220574 5.230757 5.577554 6.061317 33 H 5.013902 5.608292 5.499993 2.672531 3.345712 34 H 4.800342 2.563509 4.533856 2.423682 2.013208 35 H 8.154780 2.601929 4.546840 6.106277 5.837133 36 H 3.768746 6.148846 2.206637 3.379739 3.643067 37 H 2.425682 9.310172 7.683285 5.211547 5.106594 38 H 4.390885 11.097838 8.794805 7.143270 7.079972 39 H 6.749138 13.104872 10.456807 9.427220 9.342812 40 H 7.151172 11.748480 8.241777 9.030921 8.967435 41 H 4.957321 9.427996 5.969308 6.580664 6.544812 42 H 4.886923 6.202545 2.363210 3.300534 4.066585 43 H 3.892417 6.620152 3.925261 2.496272 3.444335 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533244 14.293498 13.517822 7.599488 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451616 12 C 1.319613 2.207911 1.346993 6.781391 14.322419 13 C 3.587108 2.425899 1.438342 4.670014 12.104025 14 C 4.253404 3.346310 2.457387 3.772718 11.363281 15 C 4.231909 3.160734 2.842361 4.674783 12.092179 16 C 4.063117 3.654110 3.396052 5.639380 12.994762 17 C 4.651363 4.202180 4.342065 6.715093 13.843469 18 C 5.368927 4.391389 4.830892 6.964678 13.835119 19 C 5.450712 3.949011 4.421193 6.221380 13.019767 20 C 4.915587 3.296838 3.456066 5.081237 12.160578 21 C 5.696852 4.545128 3.752475 2.376732 9.923030 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945144 6.817078 2.307937 7.765409 24 C 8.842587 7.973421 6.993914 1.340788 6.855672 25 C 10.263059 9.273008 8.353912 2.435302 5.386329 26 C 11.262449 10.426706 9.422553 3.711799 4.830815 27 C 12.581657 11.646717 10.692022 4.854126 3.507175 28 C 12.984119 11.836050 11.005007 5.055697 2.592704 29 C 12.135173 10.839544 10.111953 4.215276 3.509944 30 C 10.764605 9.521942 8.762898 2.831111 4.832038 31 C 14.387999 13.184836 12.386693 6.453747 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336719 33 H 2.151163 3.232863 2.131864 6.597395 14.053036 34 H 3.898481 4.056435 3.536953 5.833459 13.212364 35 H 6.161025 5.274990 5.830964 7.906719 14.545898 36 H 6.191656 4.684783 4.159934 2.551961 9.716436 37 H 9.197735 8.855380 7.672370 3.343985 7.697717 38 H 11.109125 10.477042 9.380228 4.067032 5.632038 39 H 13.383736 12.546764 11.541530 5.818152 3.486450 40 H 12.633570 11.194089 10.576578 4.857563 3.490832 41 H 10.165382 8.786412 8.136797 2.471227 5.652848 42 H 4.211767 2.496039 2.050575 4.747324 11.942295 43 H 4.007749 3.240816 2.081294 4.604671 11.872315 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998928 3.658283 3.533854 2.559416 1.397250 17 C 4.369631 4.596450 4.665966 3.833813 2.400972 18 C 4.742283 5.375308 5.054676 4.364681 2.801239 19 C 4.651594 5.278468 4.389609 3.848757 2.409381 20 C 4.246912 4.453495 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796496 7.193070 5.617192 4.730111 5.881599 24 C 8.970546 7.606008 5.668895 4.785321 5.794919 25 C 10.326594 9.031669 6.987862 6.152008 7.068647 26 C 11.434204 9.995099 8.077329 7.282135 8.289204 27 C 12.697284 11.320843 9.319104 8.542876 9.484402 28 C 12.957615 11.764516 9.603924 8.828161 9.624666 29 C 11.998285 10.965607 8.714035 7.929042 8.602737 30 C 10.657290 9.593651 7.375361 6.555649 7.269796 31 C 14.328650 13.173489 10.977352 10.222662 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687850 33 H 3.148132 1.079632 2.841799 3.310988 3.992169 34 H 4.196447 3.428351 3.760522 2.779420 2.176666 35 H 5.494871 6.313414 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922426 2.195211 2.681777 37 H 9.640931 7.926784 6.531048 5.679835 6.846638 38 H 11.406508 9.821389 8.092147 7.322872 8.433681 39 H 13.566699 12.104910 10.185250 9.430314 10.424318 40 H 12.390043 11.512372 9.189325 8.428304 8.968115 41 H 9.951826 9.053346 6.769280 5.947117 6.518609 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789503 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511500 7.738625 8.340029 7.860840 6.699015 24 C 6.618790 7.744160 8.118004 7.472111 6.341963 25 C 7.927732 8.971381 9.227992 8.517952 7.456450 26 C 9.074229 10.162817 10.509654 9.854522 8.774648 27 C 10.300176 11.329946 11.588295 10.888416 9.860388 28 C 10.515815 11.440407 11.532805 10.750859 9.808178 29 C 9.551879 10.403708 10.384230 9.545617 8.654244 30 C 8.219946 9.124619 9.172376 8.355421 7.401286 31 C 11.876907 12.756455 12.788692 11.985802 11.092169 32 H 4.640213 4.713494 4.910131 4.908379 4.773796 33 H 4.002936 5.097156 6.033870 5.987220 5.069926 34 H 1.083516 2.132588 3.401752 3.863087 3.400647 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972042 4.904200 4.898649 3.934561 2.702866 37 H 7.373201 8.607112 9.286690 8.876022 7.729503 38 H 9.132977 10.292408 10.772420 10.196168 9.070985 39 H 11.197539 12.256438 12.572988 11.906936 10.862538 40 H 9.953312 10.702966 10.545706 9.652857 8.857245 41 H 7.525284 8.352843 8.289601 7.414334 6.509796 42 H 4.049010 5.000458 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224287 1.400718 0.000000 25 C 4.803280 3.603177 2.549553 1.469592 0.000000 26 C 6.017365 4.726798 3.020259 2.506568 1.401971 27 C 7.216056 5.984803 4.403933 3.776175 2.422203 28 C 7.411034 6.328533 5.212084 4.262998 2.793626 29 C 6.470852 5.547497 4.963378 3.756133 2.422470 30 C 5.105428 4.162889 3.787028 2.477020 1.402691 31 C 8.790545 7.742589 6.616552 5.692886 4.223534 32 H 6.501454 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285582 6.666388 7.256885 8.706706 34 H 3.894500 4.639290 6.312097 6.646744 8.019774 35 H 6.067700 7.171104 9.302630 9.049692 10.103842 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934252 38 H 6.195715 4.838898 2.719183 2.743834 2.166941 39 H 8.151410 6.875380 5.063054 4.654783 3.407539 40 H 6.956488 6.192480 5.909182 4.626395 3.408206 41 H 4.477765 3.773640 4.057915 2.666283 2.149701 42 H 2.690727 3.866106 6.056707 5.867441 7.059317 43 H 2.820214 3.519235 5.223525 5.417535 6.738206 26 27 28 29 30 26 C 0.000000 27 C 1.386671 0.000000 28 C 2.410661 1.401862 0.000000 29 C 2.794165 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420418 13.664159 13.870036 12.863052 11.538401 33 H 9.557451 10.913763 11.474712 10.784890 9.411523 34 H 9.054542 10.335245 10.688817 9.836356 8.484106 35 H 11.390146 12.426268 12.313272 11.139790 9.978602 36 H 6.241298 7.313427 7.305261 6.220368 4.923226 37 H 2.887662 4.217661 5.257630 5.292802 4.303307 38 H 1.085140 2.132294 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878571 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225091 9.381032 9.523507 8.542048 7.259362 43 H 7.701673 8.964499 9.365189 8.597025 7.273603 31 32 33 34 35 31 C 0.000000 32 H 15.225146 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076923 4.921628 3.519122 0.000000 35 H 13.528584 5.488200 6.994693 4.271828 0.000000 36 H 8.621898 6.661864 5.415044 4.527350 5.884897 37 H 6.589092 10.683055 7.294740 7.066499 10.235876 38 H 4.580393 12.427825 9.278518 8.987570 11.685053 39 H 2.670579 14.555082 11.632502 11.166608 13.417404 40 H 2.673300 13.200173 11.418751 10.337379 11.238933 41 H 4.597573 10.783621 8.981097 7.902416 9.074363 42 H 10.847433 4.590774 3.833081 4.505555 6.125109 43 H 10.742802 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589912 2.230995 0.000000 39 H 8.312702 4.667899 2.458133 0.000000 40 H 6.550908 6.316555 4.964168 4.306403 0.000000 41 H 4.122224 4.783364 4.303150 4.963180 2.484411 42 H 2.691284 7.031933 8.364503 10.294982 8.910041 43 H 3.393561 6.049980 7.616078 9.763018 9.160898 41 42 43 41 H 0.000000 42 H 6.560682 0.000000 43 H 6.801566 1.784663 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): 0.3397143 0.0578700 0.0550343 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 2815.7465445951 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017126844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000053 -0.000031 0.000017 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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 404. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2882 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 404. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2527 346. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000622 -0.000000041 -0.000000124 2 9 -0.000000697 -0.000000206 0.000000298 3 9 -0.000000839 0.000000305 0.000000028 4 8 0.000000138 0.000000213 -0.000000146 5 1 0.000000178 0.000000003 -0.000000044 6 7 -0.000000380 0.000000882 -0.000000430 7 7 -0.000000715 0.000000821 -0.000000320 8 7 -0.000000358 0.000000741 -0.000000351 9 7 0.000000227 -0.000000158 0.000000050 10 7 0.000000846 -0.000000986 0.000000375 11 6 -0.000000728 0.000000910 -0.000000367 12 6 -0.000000207 0.000000792 -0.000000416 13 6 -0.000000249 0.000000608 -0.000000301 14 6 -0.000000148 0.000000251 -0.000000106 15 6 -0.000000503 0.000000130 0.000000034 16 6 -0.000000452 0.000000025 0.000000104 17 6 -0.000000736 -0.000000118 0.000000233 18 6 -0.000001057 -0.000000111 0.000000305 19 6 -0.000001089 0.000000042 0.000000230 20 6 -0.000000829 0.000000121 0.000000092 21 6 -0.000000109 0.000000103 -0.000000046 22 6 0.000000202 -0.000000021 -0.000000048 23 6 0.000000802 -0.000000230 -0.000000054 24 6 0.000000545 -0.000000265 0.000000019 25 6 0.000000622 -0.000000420 0.000000111 26 6 0.000000965 -0.000000497 0.000000082 27 6 0.000001033 -0.000000622 0.000000148 28 6 0.000000744 -0.000000726 0.000000232 29 6 0.000000376 -0.000000643 0.000000289 30 6 0.000000329 -0.000000493 0.000000213 31 6 0.000000795 -0.000000860 0.000000324 32 1 -0.000000959 0.000000984 -0.000000355 33 1 0.000000094 0.000000733 -0.000000450 34 1 -0.000000209 0.000000003 0.000000050 35 1 -0.000001273 -0.000000209 0.000000416 36 1 -0.000000326 0.000000103 0.000000015 37 1 0.000001087 -0.000000293 -0.000000072 38 1 0.000001202 -0.000000433 -0.000000024 39 1 0.000001298 -0.000000687 0.000000107 40 1 0.000000166 -0.000000701 0.000000367 41 1 0.000000062 -0.000000437 0.000000233 42 1 -0.000000454 0.000000673 -0.000000289 43 1 -0.000000012 0.000000714 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001298 RMS 0.000000517 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 0.000000014 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 58 DE= 0.00D+00 DEPred=-2.57D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00043 0.00217 0.00569 0.00611 0.01059 Eigenvalues --- 0.01306 0.01340 0.01520 0.01579 0.01794 Eigenvalues --- 0.01826 0.01832 0.01910 0.02019 0.02055 Eigenvalues --- 0.02062 0.02083 0.02123 0.02128 0.02165 Eigenvalues --- 0.02166 0.02170 0.02195 0.02200 0.02287 Eigenvalues --- 0.02341 0.02372 0.02451 0.02464 0.02505 Eigenvalues --- 0.02554 0.03969 0.04659 0.05386 0.05519 Eigenvalues --- 0.05738 0.06223 0.06522 0.07285 0.07326 Eigenvalues --- 0.08109 0.08336 0.09251 0.12654 0.13201 Eigenvalues --- 0.14944 0.15651 0.15843 0.15854 0.15967 Eigenvalues --- 0.15998 0.16005 0.16009 0.16012 0.16141 Eigenvalues --- 0.16264 0.16450 0.19217 0.21071 0.22032 Eigenvalues --- 0.22980 0.23030 0.23404 0.23590 0.23753 Eigenvalues --- 0.23950 0.24421 0.24678 0.24893 0.24935 Eigenvalues --- 0.25037 0.25275 0.25758 0.25940 0.25990 Eigenvalues --- 0.26981 0.30206 0.32419 0.33448 0.34347 Eigenvalues --- 0.34419 0.34902 0.35057 0.35264 0.35296 Eigenvalues --- 0.35316 0.35387 0.35425 0.35609 0.35771 Eigenvalues --- 0.35939 0.36002 0.36364 0.37409 0.40029 Eigenvalues --- 0.40704 0.41311 0.41528 0.42046 0.42358 Eigenvalues --- 0.43293 0.43760 0.44931 0.45083 0.45455 Eigenvalues --- 0.45821 0.46498 0.46689 0.46858 0.48513 Eigenvalues --- 0.49214 0.51369 0.51821 0.52253 0.53204 Eigenvalues --- 0.53675 0.54079 0.54487 0.56446 0.57591 Eigenvalues --- 0.60239 0.66417 1.26245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.31838276D-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: 0.23585 0.76415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 -0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 -0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 -0.00000 0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 0.00000 2.56910 R8 2.49371 0.00000 0.00000 -0.00000 0.00000 2.49371 R9 2.55394 -0.00000 -0.00000 0.00000 0.00000 2.55394 R10 2.49466 0.00000 -0.00000 0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53339 0.00000 0.00000 -0.00000 0.00000 2.53339 R14 2.53372 0.00000 -0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 0.00000 2.04346 R17 2.04021 0.00000 -0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 -0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 0.00000 2.06494 R21 2.95638 0.00000 -0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 0.00000 2.63689 R25 2.62459 -0.00000 -0.00000 0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 -0.00000 0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 0.00000 0.00000 2.64454 R28 2.60667 -0.00000 -0.00000 0.00000 -0.00000 2.60667 R29 2.05951 0.00000 -0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.050528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184299 5.327270 7.763833 2 9 0 -0.091048 7.405841 1.286571 3 9 0 2.995533 10.136961 4.854865 4 8 0 2.694558 5.903337 5.077581 5 1 0 1.744055 5.734021 5.026044 6 7 0 4.827407 6.201755 1.542021 7 7 0 4.811176 8.212074 2.581781 8 7 0 4.680981 7.209805 3.479011 9 7 0 1.876912 7.709043 8.781206 10 7 0 -0.081250 9.166750 15.977936 11 6 0 4.898787 7.555542 1.439856 12 6 0 4.681044 6.023333 2.841299 13 6 0 4.408460 7.491509 4.862919 14 6 0 2.904471 7.296051 5.174689 15 6 0 2.055712 8.087001 4.125159 16 6 0 1.302612 7.385012 3.180511 17 6 0 0.628565 8.093664 2.194389 18 6 0 0.631415 9.492785 2.165034 19 6 0 1.414023 10.162236 3.082686 20 6 0 2.129846 9.476740 4.024081 21 6 0 2.547318 7.824947 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759428 5.486596 9.392354 24 6 0 1.643066 6.831173 9.767296 25 6 0 1.278258 7.310260 11.107853 26 6 0 1.209664 6.440072 12.204935 27 6 0 0.859427 6.913499 13.460347 28 6 0 0.573988 8.275061 13.633225 29 6 0 0.644010 9.155324 12.543759 30 6 0 0.994670 8.671407 11.293320 31 6 0 0.212726 8.767197 14.926257 32 1 0 5.026484 8.072738 0.498832 33 1 0 4.572976 5.083884 3.362221 34 1 0 1.278176 6.302155 3.151693 35 1 0 -0.021736 10.001315 1.456125 36 1 0 2.557255 8.902120 6.630345 37 1 0 1.596426 4.609768 10.005158 38 1 0 1.441211 5.386065 12.090984 39 1 0 0.809289 6.238519 14.308284 40 1 0 0.422349 10.208181 12.684348 41 1 0 1.051773 9.341840 10.442568 42 1 0 4.706671 8.519535 5.056605 43 1 0 4.980620 6.812666 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173046 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460452 4.139841 4.675923 7 N 6.486621 5.134139 3.488360 4.004917 4.639224 8 N 5.304438 5.255234 3.647184 2.864989 3.632738 9 N 2.608136 7.754634 4.749974 4.200709 4.244950 10 N 9.345897 14.796523 11.581477 11.712076 11.621501 11 C 7.233695 4.994433 4.684910 4.563053 5.111851 12 C 5.563236 5.205897 4.880300 2.993574 3.671882 13 C 4.248074 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909445 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100835 2.351538 3.639048 2.780602 2.515280 17 C 6.410301 1.347248 4.105573 4.168772 3.851039 18 C 7.149092 2.376759 3.638572 5.061978 4.853004 19 C 6.773726 3.617869 2.375381 4.874177 4.847128 20 C 5.586306 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683534 22 C 1.778811 6.748295 4.190139 2.862826 2.974286 23 C 1.690555 8.532964 6.613823 4.434569 4.373341 24 C 2.562912 8.675257 6.073663 4.894890 4.867587 25 C 3.991945 9.916738 7.073834 6.352127 6.299991 26 C 4.680985 11.037899 8.419017 7.300149 7.233294 27 C 6.059841 12.220745 9.434404 8.640538 8.562195 28 C 6.762568 12.395066 9.294630 9.128030 9.050386 29 C 6.314600 11.416009 8.100146 8.397856 8.332553 30 C 5.005572 10.144726 6.899638 7.013362 6.961936 31 C 8.186606 13.710820 10.538179 10.552612 10.467060 32 H 8.270179 5.220577 5.230756 5.577555 6.061319 33 H 5.013902 5.608291 5.499991 2.672530 3.345711 34 H 4.800343 2.563509 4.533856 2.423682 2.013209 35 H 8.154782 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148844 2.206638 3.379739 3.643066 37 H 2.425683 9.310175 7.683286 5.211548 5.106595 38 H 4.390885 11.097867 8.794791 7.143268 7.079983 39 H 6.749138 13.104894 10.456799 9.427220 9.342820 40 H 7.151170 11.748447 8.241794 9.030921 8.967421 41 H 4.957319 9.427959 5.969326 6.580664 6.544795 42 H 4.886921 6.202546 2.363209 3.300534 4.066585 43 H 3.892415 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293502 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451619 12 C 1.319613 2.207911 1.346993 6.781392 14.322421 13 C 3.587108 2.425899 1.438342 4.670014 12.104029 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231909 3.160735 2.842361 4.674782 12.092178 16 C 4.063118 3.654112 3.396053 5.639380 12.994759 17 C 4.651363 4.202181 4.342066 6.715092 13.843465 18 C 5.368927 4.391389 4.830892 6.964677 13.835116 19 C 5.450711 3.949011 4.421192 6.221379 13.019766 20 C 4.915586 3.296838 3.456065 5.081237 12.160579 21 C 5.696852 4.545128 3.752475 2.376732 9.923031 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817077 2.307937 7.765406 24 C 8.842587 7.973420 6.993913 1.340788 6.855672 25 C 10.263059 9.273008 8.353912 2.435302 5.386328 26 C 11.262442 10.426695 9.422541 3.711795 4.830815 27 C 12.581651 11.646708 10.692013 4.854124 3.507174 28 C 12.984121 11.836052 11.005009 5.055697 2.592704 29 C 12.135181 10.839557 10.111965 4.215280 3.509944 30 C 10.764613 9.521955 8.762911 2.831115 4.832038 31 C 14.388000 13.184839 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336722 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898483 4.056437 3.536954 5.833458 13.212360 35 H 6.161025 5.274991 5.830964 7.906718 14.545894 36 H 6.191656 4.684783 4.159934 2.551961 9.716439 37 H 9.197736 8.855380 7.672370 3.343985 7.697712 38 H 11.109109 10.477020 9.380204 4.067025 5.632039 39 H 13.383725 12.546748 11.541515 5.818149 3.486450 40 H 12.633584 11.194111 10.576599 4.857568 3.490832 41 H 10.165397 8.786436 8.136821 2.471236 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942300 43 H 4.007749 3.240816 2.081294 4.604672 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533855 2.559416 1.397250 17 C 4.369633 4.596449 4.665967 3.833813 2.400972 18 C 4.742284 5.375307 5.054676 4.364682 2.801239 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246911 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617190 4.730111 5.881600 24 C 8.970545 7.606008 5.668894 4.785321 5.794919 25 C 10.326594 9.031669 6.987861 6.152008 7.068646 26 C 11.434195 9.995090 8.077315 7.282131 8.289206 27 C 12.697277 11.320836 9.319093 8.542873 9.484404 28 C 12.957617 11.764517 9.603926 8.828162 9.624665 29 C 11.998295 10.965617 8.714050 7.929046 8.602734 30 C 10.657300 9.593660 7.375377 6.555653 7.269792 31 C 14.328653 13.173491 10.977356 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428352 3.760523 2.779420 2.176666 35 H 5.494872 6.313413 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926785 6.531048 5.679835 6.846640 38 H 11.406489 9.821370 8.092119 7.322863 8.433684 39 H 13.566687 12.104898 10.185231 9.430309 10.424322 40 H 12.390060 11.512387 9.189349 8.428310 8.968110 41 H 9.951844 9.053364 6.769310 5.947125 6.518602 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545796 5.741987 6.165779 5.536147 4.317951 23 C 6.511502 7.738627 8.340031 7.860841 6.699016 24 C 6.618790 7.744160 8.118005 7.472112 6.341963 25 C 7.927732 8.971380 9.227991 8.517952 7.456451 26 C 9.074237 10.162828 10.509664 9.854527 8.774649 27 C 10.300183 11.329956 11.588304 10.888421 9.860389 28 C 10.515812 11.440404 11.532803 10.750859 9.808179 29 C 9.551868 10.403693 10.384217 9.545612 8.654243 30 C 8.219934 9.124603 9.172362 8.355414 7.401285 31 C 11.876904 12.756451 12.788690 11.985801 11.092170 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002935 5.097155 6.033869 5.987219 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400647 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904198 4.898648 3.934560 2.702865 37 H 7.373203 8.607114 9.286692 8.876024 7.729504 38 H 9.132992 10.292429 10.772438 10.196176 9.070985 39 H 11.197551 12.256455 12.573003 11.906944 10.862540 40 H 9.953295 10.702942 10.545685 9.652847 8.857245 41 H 7.525262 8.352815 8.289575 7.414320 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017360 4.726795 3.020260 2.506568 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470857 5.547500 4.963374 3.756133 2.422470 30 C 5.105433 4.162891 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285582 6.666388 7.256885 8.706706 34 H 3.894499 4.639289 6.312098 6.646744 8.019772 35 H 6.067699 7.171103 9.302632 9.049692 10.103841 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934250 38 H 6.195706 4.838892 2.719187 2.743832 2.166940 39 H 8.151405 6.875377 5.063055 4.654782 3.407539 40 H 6.956496 6.192484 5.909178 4.626395 3.408206 41 H 4.477775 3.773645 4.057910 2.666283 2.149701 42 H 2.690727 3.866106 6.056705 5.867439 7.059316 43 H 2.820215 3.519235 5.223522 5.417534 6.738206 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420409 13.664153 13.870037 12.863061 11.538410 33 H 9.557442 10.913756 11.474713 10.784899 9.411532 34 H 9.054551 10.335252 10.688814 9.836343 8.484092 35 H 11.390159 12.426279 12.313269 11.139773 9.978585 36 H 6.241292 7.313423 7.305263 6.220376 4.923234 37 H 2.887666 4.217662 5.257625 5.292794 4.303299 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225073 9.381018 9.523510 8.542067 7.259382 43 H 7.701654 8.964484 9.365192 8.597045 7.273625 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076919 4.921631 3.519121 0.000000 35 H 13.528580 5.488201 6.994692 4.271828 0.000000 36 H 8.621901 6.661864 5.415044 4.527349 5.884895 37 H 6.589087 10.683057 7.294741 7.066501 10.235878 38 H 4.580394 12.427807 9.278501 8.987587 11.685075 39 H 2.670579 14.555070 11.632490 11.166621 13.417423 40 H 2.673300 13.200189 11.418765 10.337359 11.238906 41 H 4.597573 10.783638 8.981112 7.902392 9.074332 42 H 10.847438 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589900 2.231009 0.000000 39 H 8.312695 4.667902 2.458134 0.000000 40 H 6.550921 6.316546 4.964169 4.306403 0.000000 41 H 4.122241 4.783355 4.303150 4.963180 2.484412 42 H 2.691285 7.031932 8.364469 10.294959 8.910073 43 H 3.393562 6.049979 7.616040 9.762993 9.160930 41 42 43 41 H 0.000000 42 H 6.560721 0.000000 43 H 6.801605 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465380490 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017061214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000040 0.000023 -0.000013 Rot= 1.000000 -0.000000 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3020. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1718 544. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3020. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3013 2896. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000621 -0.000000040 -0.000000097 2 9 -0.000000704 -0.000000218 0.000000290 3 9 -0.000000814 0.000000327 0.000000058 4 8 0.000000142 0.000000226 -0.000000155 5 1 0.000000165 -0.000000004 -0.000000042 6 7 -0.000000397 0.000000882 -0.000000425 7 7 -0.000000719 0.000000821 -0.000000322 8 7 -0.000000368 0.000000758 -0.000000355 9 7 0.000000224 -0.000000143 0.000000027 10 7 0.000000852 -0.000000987 0.000000369 11 6 -0.000000717 0.000000910 -0.000000359 12 6 -0.000000183 0.000000779 -0.000000421 13 6 -0.000000262 0.000000620 -0.000000298 14 6 -0.000000158 0.000000284 -0.000000133 15 6 -0.000000491 0.000000068 0.000000037 16 6 -0.000000433 0.000000016 0.000000120 17 6 -0.000000727 -0.000000062 0.000000240 18 6 -0.000001066 -0.000000117 0.000000310 19 6 -0.000001128 0.000000054 0.000000181 20 6 -0.000000836 0.000000092 0.000000090 21 6 -0.000000105 0.000000103 -0.000000046 22 6 0.000000202 -0.000000030 -0.000000022 23 6 0.000000810 -0.000000246 -0.000000066 24 6 0.000000554 -0.000000285 0.000000019 25 6 0.000000616 -0.000000430 0.000000119 26 6 0.000000957 -0.000000502 0.000000068 27 6 0.000001016 -0.000000645 0.000000132 28 6 0.000000736 -0.000000713 0.000000253 29 6 0.000000397 -0.000000629 0.000000294 30 6 0.000000345 -0.000000487 0.000000203 31 6 0.000000791 -0.000000856 0.000000336 32 1 -0.000000960 0.000000984 -0.000000356 33 1 0.000000097 0.000000731 -0.000000450 34 1 -0.000000207 0.000000004 0.000000050 35 1 -0.000001258 -0.000000217 0.000000428 36 1 -0.000000335 0.000000104 0.000000018 37 1 0.000001088 -0.000000279 -0.000000087 38 1 0.000001182 -0.000000428 -0.000000019 39 1 0.000001284 -0.000000694 0.000000110 40 1 0.000000176 -0.000000692 0.000000369 41 1 0.000000075 -0.000000432 0.000000235 42 1 -0.000000457 0.000000666 -0.000000290 43 1 -0.000000006 0.000000709 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000011 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 59 DE= 0.00D+00 DEPred=-1.05D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00028 0.00272 0.00566 0.00617 0.01065 Eigenvalues --- 0.01315 0.01345 0.01525 0.01580 0.01794 Eigenvalues --- 0.01829 0.01835 0.01916 0.02020 0.02056 Eigenvalues --- 0.02062 0.02089 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02170 0.02195 0.02200 0.02288 Eigenvalues --- 0.02339 0.02374 0.02451 0.02464 0.02505 Eigenvalues --- 0.02555 0.03976 0.04662 0.05388 0.05521 Eigenvalues --- 0.05738 0.06238 0.06532 0.07269 0.07334 Eigenvalues --- 0.08119 0.08336 0.09266 0.12663 0.13227 Eigenvalues --- 0.14941 0.15656 0.15847 0.15865 0.15968 Eigenvalues --- 0.15998 0.16004 0.16009 0.16013 0.16141 Eigenvalues --- 0.16266 0.16449 0.19209 0.21124 0.22033 Eigenvalues --- 0.22984 0.23031 0.23409 0.23614 0.23755 Eigenvalues --- 0.23950 0.24420 0.24701 0.24884 0.24933 Eigenvalues --- 0.25037 0.25277 0.25778 0.25947 0.25998 Eigenvalues --- 0.26987 0.30233 0.32472 0.33453 0.34346 Eigenvalues --- 0.34444 0.34902 0.35066 0.35265 0.35297 Eigenvalues --- 0.35317 0.35386 0.35424 0.35611 0.35772 Eigenvalues --- 0.35942 0.36003 0.36387 0.37446 0.40042 Eigenvalues --- 0.40713 0.41317 0.41529 0.42053 0.42358 Eigenvalues --- 0.43328 0.43770 0.44934 0.45113 0.45458 Eigenvalues --- 0.45817 0.46500 0.46708 0.46864 0.48520 Eigenvalues --- 0.49209 0.51368 0.51841 0.52256 0.53201 Eigenvalues --- 0.53654 0.54080 0.54455 0.56439 0.57590 Eigenvalues --- 0.60267 0.66542 1.26239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.86504105D-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: 0.67419 0.32581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 -0.00000 0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 -0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 -0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 0.00000 2.66789 R7 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 -0.00000 0.00000 0.00000 2.49371 R9 2.55394 -0.00000 -0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 -0.00000 0.00000 2.54545 R12 2.71807 0.00000 -0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 -0.00000 0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 0.00000 -0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 -0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R32 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R33 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 -0.00000 -0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 0.00000 -0.00000 0.00000 -0.00000 2.62043 R39 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 0.00000 -0.00000 -0.00000 -0.00000 2.05025 R42 2.65013 0.00000 -0.00000 0.00000 -0.00000 2.65013 R43 2.70214 0.00000 -0.00000 0.00000 -0.00000 2.70214 R44 2.61898 0.00000 -0.00000 0.00000 0.00000 2.61898 R45 2.05051 0.00000 -0.00000 0.00000 0.00000 2.05051 R46 2.04974 0.00000 -0.00000 0.00000 -0.00000 2.04974 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A3 1.78693 -0.00000 0.00000 -0.00000 0.00000 1.78693 A4 1.78426 0.00000 -0.00000 0.00000 0.00000 1.78426 A5 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A7 2.24983 0.00000 -0.00000 0.00000 0.00000 2.24983 A8 1.95651 -0.00000 0.00000 -0.00000 0.00000 1.95651 A9 2.01169 0.00000 -0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 -0.00000 0.00000 -0.00000 0.00000 2.15061 A11 2.12085 0.00000 -0.00000 0.00000 0.00000 2.12085 A12 1.92522 -0.00000 -0.00000 0.00000 -0.00000 1.92522 A13 2.21908 0.00000 -0.00000 0.00000 0.00000 2.21908 A14 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 -0.00000 0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 -0.00000 -0.00000 -0.00000 -0.00000 1.91777 A18 1.92809 -0.00000 -0.00000 0.00000 0.00000 1.92809 A19 1.88893 -0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 0.00000 0.00000 -0.00000 0.00000 1.82875 A22 1.95189 -0.00000 -0.00000 0.00000 -0.00000 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-0.01040 0.00000 0.00000 -0.00000 0.00000 -0.01040 D95 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 -0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D102 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D106 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.883886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184301 5.327270 7.763834 2 9 0 -0.091048 7.405833 1.286571 3 9 0 2.995526 10.136962 4.854864 4 8 0 2.694562 5.903337 5.077581 5 1 0 1.744059 5.734019 5.026044 6 7 0 4.827411 6.201759 1.542022 7 7 0 4.811174 8.212078 2.581781 8 7 0 4.680982 7.209809 3.479011 9 7 0 1.876911 7.709042 8.781206 10 7 0 -0.081246 9.166752 15.977936 11 6 0 4.898787 7.555546 1.439856 12 6 0 4.681048 6.023337 2.841299 13 6 0 4.408460 7.491514 4.862919 14 6 0 2.904471 7.296052 5.174689 15 6 0 2.055710 8.086999 4.125159 16 6 0 1.302613 7.385008 3.180511 17 6 0 0.628564 8.093658 2.194389 18 6 0 0.631410 9.492779 2.165034 19 6 0 1.414015 10.162232 3.082685 20 6 0 2.129841 9.476739 4.024080 21 6 0 2.547317 7.824947 6.503932 22 6 0 2.193391 7.100949 7.629116 23 6 0 1.759430 5.486595 9.392354 24 6 0 1.643066 6.831173 9.767296 25 6 0 1.278258 7.310260 11.107853 26 6 0 1.209647 6.440069 12.204932 27 6 0 0.859411 6.913496 13.460343 28 6 0 0.573989 8.275062 13.633225 29 6 0 0.644027 9.155327 12.543762 30 6 0 0.994687 8.671410 11.293323 31 6 0 0.212728 8.767199 14.926257 32 1 0 5.026483 8.072741 0.498831 33 1 0 4.572983 5.083888 3.362222 34 1 0 1.278180 6.302151 3.151693 35 1 0 -0.021743 10.001307 1.456124 36 1 0 2.557253 8.902121 6.630345 37 1 0 1.596431 4.609767 10.005158 38 1 0 1.441180 5.386059 12.090979 39 1 0 0.809260 6.238514 14.308279 40 1 0 0.422380 10.208187 12.684354 41 1 0 1.051802 9.341845 10.442574 42 1 0 4.706668 8.519540 5.056605 43 1 0 4.980622 6.812672 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173044 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802633 4.488456 4.580543 0.966840 0.000000 6 N 6.816282 5.070137 5.460453 4.139841 4.675923 7 N 6.486621 5.134139 3.488361 4.004916 4.639224 8 N 5.304439 5.255234 3.647185 2.864989 3.632737 9 N 2.608136 7.754634 4.749974 4.200709 4.244950 10 N 9.345898 14.796524 11.581475 11.712076 11.621503 11 C 7.233695 4.994433 4.684911 4.563053 5.111850 12 C 5.563236 5.205898 4.880301 2.993574 3.671882 13 C 4.248075 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568653 3.623553 2.370247 2.466499 2.538746 16 C 5.100834 2.351538 3.639048 2.780602 2.515280 17 C 6.410300 1.347248 4.105573 4.168771 3.851039 18 C 7.149091 2.376759 3.638572 5.061978 4.853004 19 C 6.773726 3.617869 2.375381 4.874177 4.847128 20 C 5.586306 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683534 22 C 1.778811 6.748295 4.190139 2.862826 2.974286 23 C 1.690555 8.532962 6.613823 4.434569 4.373341 24 C 2.562913 8.675256 6.073662 4.894890 4.867588 25 C 3.991945 9.916738 7.073833 6.352127 6.299992 26 C 4.680985 11.037894 8.419019 7.300149 7.233293 27 C 6.059841 12.220740 9.434405 8.640538 8.562194 28 C 6.762569 12.395067 9.294629 9.128031 9.050388 29 C 6.314601 11.416015 8.100142 8.397856 8.332557 30 C 5.005572 10.144732 6.899635 7.013362 6.961940 31 C 8.186606 13.710822 10.538177 10.552612 10.467061 32 H 8.270179 5.220577 5.230756 5.577555 6.061319 33 H 5.013902 5.608292 5.499992 2.672530 3.345711 34 H 4.800343 2.563509 4.533856 2.423682 2.013209 35 H 8.154781 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148845 2.206637 3.379739 3.643066 37 H 2.425683 9.310173 7.683286 5.211548 5.106595 38 H 4.390885 11.097857 8.794796 7.143269 7.079980 39 H 6.749138 13.104886 10.456802 9.427220 9.342817 40 H 7.151171 11.748457 8.241788 9.030921 8.967426 41 H 4.957319 9.427971 5.969319 6.580664 6.544801 42 H 4.886922 6.202545 2.363209 3.300534 4.066585 43 H 3.892416 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877196 6.018747 0.000000 10 N 15.533246 14.293501 13.517825 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451618 12 C 1.319613 2.207911 1.346993 6.781392 14.322421 13 C 3.587108 2.425899 1.438342 4.670014 12.104028 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231909 3.160735 2.842362 4.674782 12.092178 16 C 4.063118 3.654111 3.396053 5.639380 12.994760 17 C 4.651364 4.202181 4.342066 6.715092 13.843466 18 C 5.368928 4.391390 4.830892 6.964677 13.835117 19 C 5.450712 3.949012 4.421193 6.221379 13.019766 20 C 4.915587 3.296839 3.456066 5.081237 12.160578 21 C 5.696852 4.545128 3.752475 2.376732 9.923031 22 C 6.693230 5.793358 4.839766 1.340615 8.896309 23 C 8.458823 7.945144 6.817078 2.307937 7.765407 24 C 8.842587 7.973421 6.993914 1.340788 6.855672 25 C 10.263059 9.273008 8.353912 2.435302 5.386328 26 C 11.262444 10.426699 9.422545 3.711796 4.830815 27 C 12.581653 11.646711 10.692016 4.854125 3.507175 28 C 12.984120 11.836052 11.005009 5.055697 2.592704 29 C 12.135179 10.839553 10.111961 4.215279 3.509944 30 C 10.764611 9.521951 8.762907 2.831114 4.832038 31 C 14.388000 13.184839 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336721 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898483 4.056436 3.536954 5.833458 13.212361 35 H 6.161026 5.274991 5.830965 7.906718 14.545895 36 H 6.191656 4.684783 4.159934 2.551961 9.716438 37 H 9.197736 8.855380 7.672371 3.343985 7.697713 38 H 11.109115 10.477027 9.380212 4.067027 5.632039 39 H 13.383729 12.546754 11.541520 5.818150 3.486450 40 H 12.633580 11.194104 10.576592 4.857566 3.490832 41 H 10.165392 8.786428 8.136813 2.471233 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942299 43 H 4.007749 3.240816 2.081294 4.604672 11.872319 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369633 4.596450 4.665967 3.833813 2.400972 18 C 4.742285 5.375308 5.054676 4.364682 2.801239 19 C 4.651595 5.278468 4.389609 3.848757 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796496 7.193070 5.617191 4.730111 5.881600 24 C 8.970546 7.606008 5.668895 4.785321 5.794918 25 C 10.326594 9.031669 6.987862 6.152008 7.068646 26 C 11.434198 9.995094 8.077319 7.282132 8.289205 27 C 12.697279 11.320839 9.319097 8.542874 9.484403 28 C 12.957616 11.764517 9.603925 8.828162 9.624665 29 C 11.998292 10.965614 8.714045 7.929045 8.602735 30 C 10.657297 9.593657 7.375371 6.555652 7.269793 31 C 14.328652 13.173491 10.977355 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992169 34 H 4.196449 3.428352 3.760523 2.779420 2.176666 35 H 5.494873 6.313414 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922426 2.195211 2.681776 37 H 9.640932 7.926785 6.531049 5.679835 6.846639 38 H 11.406496 9.821377 8.092128 7.322866 8.433683 39 H 13.566691 12.104902 10.185238 9.430310 10.424320 40 H 12.390055 11.512382 9.189341 8.428308 8.968112 41 H 9.951838 9.053358 6.769300 5.947122 6.518604 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545796 5.741987 6.165779 5.536146 4.317950 23 C 6.511501 7.738626 8.340030 7.860841 6.699015 24 C 6.618790 7.744160 8.118004 7.472111 6.341963 25 C 7.927732 8.971380 9.227991 8.517951 7.456450 26 C 9.074234 10.162824 10.509660 9.854525 8.774648 27 C 10.300180 11.329952 11.588301 10.888419 9.860389 28 C 10.515813 11.440405 11.532803 10.750858 9.808178 29 C 9.551871 10.403697 10.384221 9.545613 8.654243 30 C 8.219938 9.124607 9.172366 8.355416 7.401285 31 C 11.876905 12.756452 12.788690 11.985801 11.092170 32 H 4.640215 4.713496 4.910133 4.908380 4.773796 33 H 4.002936 5.097156 6.033870 5.987220 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904198 4.898648 3.934560 2.702865 37 H 7.373202 8.607112 9.286691 8.876023 7.729504 38 H 9.132986 10.292421 10.772431 10.196173 9.070985 39 H 11.197547 12.256449 12.572998 11.906941 10.862539 40 H 9.953300 10.702949 10.545691 9.652850 8.857244 41 H 7.525269 8.352824 8.289583 7.414324 6.509794 42 H 4.049010 5.000459 5.090786 4.175687 2.936388 43 H 4.385797 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224287 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017362 4.726796 3.020260 2.506568 1.401971 27 C 7.216053 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212083 4.262998 2.793626 29 C 6.470855 5.547499 4.963375 3.756133 2.422470 30 C 5.105431 4.162890 3.787026 2.477020 1.402691 31 C 8.790546 7.742589 6.616550 5.692885 4.223534 32 H 6.501454 7.733806 9.821228 9.944518 11.277495 33 H 4.635415 5.285582 6.666388 7.256885 8.706706 34 H 3.894499 4.639289 6.312097 6.646744 8.019773 35 H 6.067699 7.171103 9.302631 9.049691 10.103841 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934251 38 H 6.195709 4.838894 2.719185 2.743832 2.166940 39 H 8.151407 6.875378 5.063055 4.654783 3.407539 40 H 6.956494 6.192483 5.909179 4.626395 3.408206 41 H 4.477772 3.773643 4.057912 2.666283 2.149701 42 H 2.690727 3.866106 6.056706 5.867440 7.059317 43 H 2.820215 3.519236 5.223524 5.417535 6.738206 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420412 13.664155 13.870037 12.863058 11.538407 33 H 9.557445 10.913759 11.474713 10.784896 9.411529 34 H 9.054548 10.335249 10.688815 9.836347 8.484097 35 H 11.390154 12.426274 12.313269 11.139778 9.978589 36 H 6.241294 7.313424 7.305263 6.220374 4.923231 37 H 2.887665 4.217662 5.257627 5.292797 4.303302 38 H 1.085140 2.132294 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225079 9.381023 9.523509 8.542061 7.259376 43 H 7.701661 8.964490 9.365192 8.597039 7.273618 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076920 4.921630 3.519121 0.000000 35 H 13.528581 5.488202 6.994693 4.271827 0.000000 36 H 8.621900 6.661864 5.415044 4.527349 5.884895 37 H 6.589088 10.683057 7.294741 7.066500 10.235877 38 H 4.580394 12.427813 9.278507 8.987581 11.685067 39 H 2.670579 14.555074 11.632494 11.166617 13.417416 40 H 2.673300 13.200184 11.418760 10.337366 11.238914 41 H 4.597573 10.783632 8.981107 7.902400 9.074341 42 H 10.847436 4.590774 3.833081 4.505556 6.125109 43 H 10.742805 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589904 2.231004 0.000000 39 H 8.312698 4.667901 2.458134 0.000000 40 H 6.550917 6.316549 4.964169 4.306403 0.000000 41 H 4.122236 4.783358 4.303150 4.963180 2.484411 42 H 2.691285 7.031933 8.364481 10.294967 8.910063 43 H 3.393561 6.049980 7.616053 9.763001 9.160920 41 42 43 41 H 0.000000 42 H 6.560708 0.000000 43 H 6.801592 1.784663 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): 0.3397142 0.0578700 0.0550343 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 2815.7465232879 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016913684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000013 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2321 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2545 365. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 -0.000000058 -0.000000049 2 9 -0.000000709 -0.000000232 0.000000281 3 9 -0.000000722 0.000000410 0.000000146 4 8 0.000000144 0.000000235 -0.000000153 5 1 0.000000157 -0.000000010 -0.000000047 6 7 -0.000000403 0.000000875 -0.000000421 7 7 -0.000000704 0.000000828 -0.000000334 8 7 -0.000000371 0.000000770 -0.000000352 9 7 0.000000229 -0.000000214 0.000000035 10 7 0.000000865 -0.000001009 0.000000312 11 6 -0.000000719 0.000000912 -0.000000341 12 6 -0.000000183 0.000000763 -0.000000438 13 6 -0.000000278 0.000000619 -0.000000284 14 6 -0.000000165 0.000000318 -0.000000130 15 6 -0.000000460 -0.000000075 0.000000073 16 6 -0.000000433 0.000000037 0.000000114 17 6 -0.000000716 -0.000000026 0.000000270 18 6 -0.000001110 -0.000000248 0.000000258 19 6 -0.000001173 0.000000326 0.000000106 20 6 -0.000000873 -0.000000072 0.000000082 21 6 -0.000000110 0.000000067 -0.000000032 22 6 0.000000190 0.000000018 0.000000038 23 6 0.000000812 -0.000000228 -0.000000091 24 6 0.000000573 -0.000000250 -0.000000064 25 6 0.000000618 -0.000000460 0.000000152 26 6 0.000000985 -0.000000486 -0.000000002 27 6 0.000001074 -0.000000805 0.000000087 28 6 0.000000759 -0.000000755 0.000000170 29 6 0.000000389 -0.000000533 0.000000164 30 6 0.000000350 -0.000000534 0.000000145 31 6 0.000000707 -0.000000737 0.000000638 32 1 -0.000000959 0.000000985 -0.000000359 33 1 0.000000095 0.000000730 -0.000000449 34 1 -0.000000209 0.000000008 0.000000054 35 1 -0.000001248 -0.000000209 0.000000437 36 1 -0.000000335 0.000000099 0.000000018 37 1 0.000001094 -0.000000243 -0.000000112 38 1 0.000001196 -0.000000398 -0.000000003 39 1 0.000001298 -0.000000691 0.000000152 40 1 0.000000142 -0.000000667 0.000000388 41 1 0.000000051 -0.000000439 0.000000248 42 1 -0.000000450 0.000000668 -0.000000291 43 1 -0.000000003 0.000000709 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001298 RMS 0.000000521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000043 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 60 DE= 1.32D-11 DEPred=-1.88D-12 R=-7.00D+00 Trust test=-7.00D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00051 0.00193 0.00569 0.00609 0.01058 Eigenvalues --- 0.01303 0.01344 0.01518 0.01579 0.01794 Eigenvalues --- 0.01823 0.01831 0.01903 0.02020 0.02054 Eigenvalues --- 0.02062 0.02081 0.02123 0.02128 0.02165 Eigenvalues --- 0.02166 0.02169 0.02195 0.02200 0.02289 Eigenvalues --- 0.02343 0.02376 0.02452 0.02464 0.02506 Eigenvalues --- 0.02557 0.03974 0.04657 0.05384 0.05521 Eigenvalues --- 0.05737 0.06207 0.06518 0.07274 0.07324 Eigenvalues --- 0.08114 0.08335 0.09246 0.12658 0.13233 Eigenvalues --- 0.14921 0.15636 0.15839 0.15854 0.15966 Eigenvalues --- 0.15998 0.16005 0.16010 0.16013 0.16139 Eigenvalues --- 0.16266 0.16446 0.19242 0.21068 0.22031 Eigenvalues --- 0.22979 0.23022 0.23409 0.23588 0.23755 Eigenvalues --- 0.23947 0.24406 0.24676 0.24894 0.24936 Eigenvalues --- 0.25040 0.25283 0.25773 0.25945 0.25989 Eigenvalues --- 0.26971 0.30224 0.32413 0.33460 0.34345 Eigenvalues --- 0.34416 0.34901 0.35060 0.35265 0.35295 Eigenvalues --- 0.35317 0.35387 0.35424 0.35608 0.35767 Eigenvalues --- 0.35939 0.36003 0.36349 0.37429 0.40083 Eigenvalues --- 0.40716 0.41331 0.41531 0.42049 0.42360 Eigenvalues --- 0.43338 0.43761 0.44928 0.45032 0.45457 Eigenvalues --- 0.45823 0.46498 0.46689 0.46857 0.48512 Eigenvalues --- 0.49218 0.51362 0.51841 0.52256 0.53203 Eigenvalues --- 0.53711 0.54092 0.54512 0.56449 0.57578 Eigenvalues --- 0.60225 0.66389 1.26259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.04199048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26305 0.73695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 -0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 -0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 -0.00000 0.00000 0.00000 2.66789 R7 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 -0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 -0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 -0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 -0.00000 -0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 0.00000 -0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 -0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R25 2.62459 0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 -0.00000 0.00000 0.00000 2.58315 R31 2.61539 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.350024D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184299 5.327270 7.763833 2 9 0 -0.091047 7.405839 1.286570 3 9 0 2.995530 10.136961 4.854865 4 8 0 2.694558 5.903337 5.077581 5 1 0 1.744055 5.734021 5.026044 6 7 0 4.827410 6.201756 1.542022 7 7 0 4.811176 8.212075 2.581782 8 7 0 4.680981 7.209806 3.479011 9 7 0 1.876911 7.709043 8.781206 10 7 0 -0.081247 9.166751 15.977937 11 6 0 4.898788 7.555543 1.439857 12 6 0 4.681045 6.023334 2.841300 13 6 0 4.408459 7.491511 4.862919 14 6 0 2.904470 7.296051 5.174689 15 6 0 2.055711 8.087000 4.125159 16 6 0 1.302612 7.385011 3.180510 17 6 0 0.628566 8.093663 2.194388 18 6 0 0.631414 9.492784 2.165033 19 6 0 1.414020 10.162235 3.082685 20 6 0 2.129844 9.476740 4.024081 21 6 0 2.547316 7.824947 6.503932 22 6 0 2.193389 7.100949 7.629116 23 6 0 1.759428 5.486595 9.392353 24 6 0 1.643065 6.831173 9.767296 25 6 0 1.278258 7.310260 11.107853 26 6 0 1.209660 6.440071 12.204934 27 6 0 0.859424 6.913498 13.460346 28 6 0 0.573989 8.275061 13.633225 29 6 0 0.644015 9.155325 12.543760 30 6 0 0.994674 8.671408 11.293321 31 6 0 0.212728 8.767198 14.926258 32 1 0 5.026486 8.072738 0.498832 33 1 0 4.572978 5.083885 3.362222 34 1 0 1.278178 6.302154 3.151692 35 1 0 -0.021738 10.001313 1.456123 36 1 0 2.557253 8.902121 6.630345 37 1 0 1.596427 4.609768 10.005158 38 1 0 1.441203 5.386063 12.090983 39 1 0 0.809283 6.238518 14.308283 40 1 0 0.422358 10.208183 12.684350 41 1 0 1.051780 9.341841 10.442570 42 1 0 4.706669 8.519536 5.056605 43 1 0 4.980620 6.812668 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173046 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802633 4.488456 4.580543 0.966840 0.000000 6 N 6.816282 5.070137 5.460454 4.139841 4.675923 7 N 6.486621 5.134139 3.488362 4.004917 4.639224 8 N 5.304438 5.255233 3.647185 2.864989 3.632738 9 N 2.608136 7.754635 4.749974 4.200709 4.244950 10 N 9.345898 14.796526 11.581476 11.712076 11.621503 11 C 7.233694 4.994433 4.684912 4.563053 5.111851 12 C 5.563235 5.205897 4.880301 2.993574 3.671882 13 C 4.248074 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100836 2.351538 3.639048 2.780602 2.515280 17 C 6.410301 1.347248 4.105573 4.168771 3.851039 18 C 7.149092 2.376759 3.638572 5.061978 4.853004 19 C 6.773727 3.617869 2.375381 4.874177 4.847128 20 C 5.586306 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397653 2.683534 22 C 1.778811 6.748296 4.190139 2.862826 2.974286 23 C 1.690555 8.532964 6.613823 4.434569 4.373341 24 C 2.562912 8.675258 6.073662 4.894889 4.867588 25 C 3.991945 9.916740 7.073833 6.352127 6.299992 26 C 4.680985 11.037899 8.419017 7.300148 7.233294 27 C 6.059841 12.220746 9.434403 8.640538 8.562196 28 C 6.762568 12.395068 9.294629 9.128030 9.050387 29 C 6.314600 11.416013 8.100144 8.397856 8.332555 30 C 5.005572 10.144729 6.899637 7.013362 6.961938 31 C 8.186606 13.710823 10.538178 10.552612 10.467061 32 H 8.270179 5.220577 5.230757 5.577555 6.061319 33 H 5.013901 5.608291 5.499992 2.672530 3.345711 34 H 4.800344 2.563509 4.533856 2.423682 2.013209 35 H 8.154783 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148844 2.206637 3.379738 3.643066 37 H 2.425683 9.310175 7.683285 5.211548 5.106595 38 H 4.390885 11.097866 8.794792 7.143268 7.079983 39 H 6.749138 13.104894 10.456799 9.427220 9.342820 40 H 7.151170 11.748452 8.241792 9.030921 8.967423 41 H 4.957319 9.427963 5.969323 6.580664 6.544797 42 H 4.886921 6.202545 2.363209 3.300534 4.066585 43 H 3.892414 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533246 14.293502 13.517825 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451618 12 C 1.319613 2.207911 1.346993 6.781391 14.322421 13 C 3.587108 2.425899 1.438342 4.670013 12.104028 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231909 3.160735 2.842362 4.674783 12.092179 16 C 4.063118 3.654112 3.396053 5.639380 12.994761 17 C 4.651363 4.202181 4.342065 6.715093 13.843467 18 C 5.368928 4.391390 4.830892 6.964678 13.835118 19 C 5.450712 3.949012 4.421193 6.221380 13.019767 20 C 4.915587 3.296839 3.456066 5.081237 12.160580 21 C 5.696852 4.545129 3.752475 2.376732 9.923031 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817077 2.307937 7.765406 24 C 8.842587 7.973420 6.993913 1.340788 6.855672 25 C 10.263059 9.273008 8.353911 2.435302 5.386328 26 C 11.262442 10.426696 9.422541 3.711796 4.830815 27 C 12.581651 11.646708 10.692013 4.854125 3.507175 28 C 12.984120 11.836052 11.005008 5.055697 2.592705 29 C 12.135180 10.839556 10.111964 4.215279 3.509944 30 C 10.764612 9.521953 8.762909 2.831115 4.832038 31 C 14.388000 13.184839 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336722 33 H 2.151163 3.232863 2.131864 6.597394 14.053037 34 H 3.898482 4.056437 3.536954 5.833459 13.212362 35 H 6.161026 5.274991 5.830965 7.906719 14.545897 36 H 6.191657 4.684784 4.159934 2.551960 9.716439 37 H 9.197736 8.855379 7.672370 3.343985 7.697712 38 H 11.109110 10.477021 9.380205 4.067026 5.632039 39 H 13.383726 12.546749 11.541515 5.818149 3.486450 40 H 12.633583 11.194109 10.576597 4.857568 3.490832 41 H 10.165395 8.786434 8.136819 2.471235 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942299 43 H 4.007749 3.240816 2.081294 4.604671 11.872319 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946693 3.577624 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369633 4.596449 4.665966 3.833813 2.400972 18 C 4.742285 5.375307 5.054676 4.364681 2.801240 19 C 4.651595 5.278468 4.389609 3.848757 2.409382 20 C 4.246913 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502078 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617190 4.730111 5.881601 24 C 8.970545 7.606007 5.668894 4.785320 5.794919 25 C 10.326594 9.031668 6.987861 6.152008 7.068647 26 C 11.434196 9.995090 8.077315 7.282131 8.289206 27 C 12.697277 11.320836 9.319093 8.542873 9.484404 28 C 12.957617 11.764516 9.603925 8.828162 9.624666 29 C 11.998294 10.965615 8.714048 7.929046 8.602735 30 C 10.657299 9.593659 7.375375 6.555653 7.269792 31 C 14.328652 13.173491 10.977355 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196449 3.428351 3.760523 2.779420 2.176666 35 H 5.494873 6.313414 6.126337 5.450583 3.886404 36 H 5.851259 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926784 6.531048 5.679835 6.846640 38 H 11.406490 9.821371 8.092121 7.322863 8.433684 39 H 13.566687 12.104898 10.185232 9.430309 10.424322 40 H 12.390059 11.512386 9.189347 8.428310 8.968111 41 H 9.951843 9.053362 6.769307 5.947124 6.518603 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027764 4.295604 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511502 7.738628 8.340031 7.860842 6.699016 24 C 6.618791 7.744161 8.118005 7.472112 6.341963 25 C 7.927733 8.971381 9.227992 8.517952 7.456451 26 C 9.074237 10.162828 10.509664 9.854527 8.774649 27 C 10.300183 11.329956 11.588305 10.888422 9.860390 28 C 10.515814 11.440406 11.532804 10.750859 9.808179 29 C 9.551870 10.403695 10.384220 9.545613 8.654244 30 C 8.219936 9.124605 9.172364 8.355416 7.401286 31 C 11.876906 12.756453 12.788692 11.985802 11.092171 32 H 4.640215 4.713496 4.910133 4.908380 4.773796 33 H 4.002935 5.097155 6.033869 5.987220 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972041 4.904198 4.898648 3.934560 2.702865 37 H 7.373203 8.607114 9.286692 8.876024 7.729504 38 H 9.132991 10.292428 10.772437 10.196176 9.070985 39 H 11.197551 12.256455 12.573003 11.906944 10.862540 40 H 9.953298 10.702945 10.545688 9.652849 8.857245 41 H 7.525265 8.352818 8.289578 7.414322 6.509794 42 H 4.049010 5.000459 5.090786 4.175687 2.936388 43 H 4.385797 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017361 4.726796 3.020260 2.506568 1.401971 27 C 7.216053 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470857 5.547500 4.963374 3.756133 2.422470 30 C 5.105433 4.162891 3.787025 2.477020 1.402691 31 C 8.790547 7.742589 6.616550 5.692885 4.223534 32 H 6.501454 7.733806 9.821228 9.944518 11.277495 33 H 4.635414 5.285581 6.666387 7.256884 8.706705 34 H 3.894499 4.639290 6.312099 6.646745 8.019774 35 H 6.067700 7.171104 9.302632 9.049693 10.103843 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934250 38 H 6.195706 4.838892 2.719186 2.743832 2.166940 39 H 8.151406 6.875378 5.063055 4.654782 3.407539 40 H 6.956496 6.192483 5.909178 4.626395 3.408206 41 H 4.477774 3.773644 4.057911 2.666283 2.149701 42 H 2.690727 3.866106 6.056705 5.867439 7.059316 43 H 2.820215 3.519235 5.223522 5.417533 6.738205 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410661 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450167 1.429909 2.452131 3.717371 32 H 12.420410 13.664153 13.870037 12.863061 11.538410 33 H 9.557442 10.913756 11.474712 10.784897 9.411531 34 H 9.054552 10.335252 10.688816 9.836345 8.484095 35 H 11.390159 12.426279 12.313271 11.139776 9.978587 36 H 6.241293 7.313423 7.305263 6.220375 4.923233 37 H 2.887666 4.217662 5.257626 5.292795 4.303300 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225074 9.381019 9.523509 8.542065 7.259380 43 H 7.701655 8.964484 9.365191 8.597042 7.273622 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076921 4.921631 3.519121 0.000000 35 H 13.528582 5.488202 6.994692 4.271827 0.000000 36 H 8.621901 6.661864 5.415044 4.527349 5.884895 37 H 6.589087 10.683056 7.294740 7.066502 10.235878 38 H 4.580394 12.427809 9.278501 8.987587 11.685074 39 H 2.670579 14.555071 11.632490 11.166621 13.417423 40 H 2.673300 13.200188 11.418763 10.337363 11.238910 41 H 4.597573 10.783637 8.981110 7.902395 9.074336 42 H 10.847437 4.590774 3.833081 4.505556 6.125109 43 H 10.742804 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589901 2.231007 0.000000 39 H 8.312696 4.667902 2.458134 0.000000 40 H 6.550920 6.316547 4.964169 4.306403 0.000000 41 H 4.122240 4.783355 4.303150 4.963180 2.484412 42 H 2.691285 7.031932 8.364472 10.294960 8.910070 43 H 3.393562 6.049978 7.616042 9.762994 9.160926 41 42 43 41 H 0.000000 42 H 6.560717 0.000000 43 H 6.801601 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7464934983 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016615758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000010 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 16. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2532 1749. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2493 1711. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.12D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000635 -0.000000033 -0.000000156 2 9 -0.000000706 -0.000000216 0.000000287 3 9 -0.000000917 0.000000241 -0.000000043 4 8 0.000000134 0.000000200 -0.000000164 5 1 0.000000178 0.000000013 -0.000000040 6 7 -0.000000398 0.000000885 -0.000000423 7 7 -0.000000718 0.000000828 -0.000000310 8 7 -0.000000372 0.000000739 -0.000000350 9 7 0.000000219 -0.000000167 0.000000051 10 7 0.000000836 -0.000000972 0.000000409 11 6 -0.000000718 0.000000903 -0.000000375 12 6 -0.000000184 0.000000793 -0.000000412 13 6 -0.000000234 0.000000615 -0.000000315 14 6 -0.000000168 0.000000232 -0.000000083 15 6 -0.000000479 0.000000218 0.000000033 16 6 -0.000000464 -0.000000023 0.000000092 17 6 -0.000000760 -0.000000165 0.000000213 18 6 -0.000001051 -0.000000059 0.000000296 19 6 -0.000001029 -0.000000027 0.000000325 20 6 -0.000000768 0.000000221 0.000000126 21 6 -0.000000110 0.000000118 -0.000000036 22 6 0.000000215 -0.000000037 -0.000000057 23 6 0.000000805 -0.000000196 -0.000000046 24 6 0.000000541 -0.000000268 0.000000068 25 6 0.000000624 -0.000000399 0.000000079 26 6 0.000000957 -0.000000483 0.000000093 27 6 0.000001007 -0.000000566 0.000000159 28 6 0.000000732 -0.000000697 0.000000264 29 6 0.000000392 -0.000000690 0.000000327 30 6 0.000000324 -0.000000485 0.000000247 31 6 0.000000836 -0.000000913 0.000000187 32 1 -0.000000962 0.000000984 -0.000000353 33 1 0.000000097 0.000000732 -0.000000452 34 1 -0.000000206 -0.000000015 0.000000048 35 1 -0.000001290 -0.000000200 0.000000399 36 1 -0.000000334 0.000000100 0.000000015 37 1 0.000001081 -0.000000310 -0.000000066 38 1 0.000001186 -0.000000453 -0.000000025 39 1 0.000001286 -0.000000692 0.000000092 40 1 0.000000182 -0.000000713 0.000000361 41 1 0.000000076 -0.000000438 0.000000240 42 1 -0.000000458 0.000000679 -0.000000286 43 1 -0.000000016 0.000000716 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000018 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 61 DE= -5.91D-12 DEPred=-4.35D-12 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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= 0 Eigenvalues --- 0.00031 0.00262 0.00565 0.00613 0.01066 Eigenvalues --- 0.01311 0.01329 0.01524 0.01580 0.01794 Eigenvalues --- 0.01827 0.01832 0.01916 0.02021 0.02057 Eigenvalues --- 0.02062 0.02089 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02170 0.02195 0.02200 0.02288 Eigenvalues --- 0.02345 0.02374 0.02450 0.02463 0.02509 Eigenvalues --- 0.02557 0.03984 0.04660 0.05386 0.05523 Eigenvalues --- 0.05739 0.06240 0.06535 0.07238 0.07333 Eigenvalues --- 0.08120 0.08336 0.09263 0.12658 0.13230 Eigenvalues --- 0.14929 0.15635 0.15843 0.15868 0.15967 Eigenvalues --- 0.15997 0.16005 0.16009 0.16014 0.16143 Eigenvalues --- 0.16269 0.16451 0.19114 0.21156 0.22033 Eigenvalues --- 0.22986 0.23029 0.23398 0.23599 0.23755 Eigenvalues --- 0.23949 0.24403 0.24707 0.24879 0.24931 Eigenvalues --- 0.25038 0.25285 0.25782 0.25954 0.25994 Eigenvalues --- 0.26987 0.30249 0.32496 0.33459 0.34343 Eigenvalues --- 0.34459 0.34899 0.35068 0.35265 0.35296 Eigenvalues --- 0.35317 0.35386 0.35424 0.35611 0.35765 Eigenvalues --- 0.35941 0.36003 0.36364 0.37346 0.40055 Eigenvalues --- 0.40733 0.41335 0.41533 0.42048 0.42360 Eigenvalues --- 0.43316 0.43762 0.44929 0.45071 0.45458 Eigenvalues --- 0.45817 0.46502 0.46708 0.46867 0.48521 Eigenvalues --- 0.49223 0.51363 0.51837 0.52256 0.53197 Eigenvalues --- 0.53651 0.54074 0.54435 0.56435 0.57553 Eigenvalues --- 0.60266 0.66566 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.90137331D-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: 0.87818 0.12182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 -0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 0.00000 -0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 -0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 -0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 -0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 -0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 -0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 -0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 -0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 -0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 0.00000 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1.78693 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 0.00000 -0.00000 0.00000 0.00000 1.91656 A6 2.10803 -0.00000 -0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 0.00000 -0.00000 -0.00000 -0.00000 2.24983 A8 1.95651 0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 -0.00000 -0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 -0.00000 -0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 -0.00000 -0.00000 -0.00000 -0.00000 1.93163 A16 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 0.00000 -0.00000 -0.00000 -0.00000 1.91777 A18 1.92809 -0.00000 0.00000 0.00000 0.00000 1.92809 A19 1.88893 0.00000 -0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 0.00000 0.00000 0.00000 0.00000 1.82875 A22 1.95189 -0.00000 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0.00000 0.00000 -0.01040 D95 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D96 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D106 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.836626D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184299 5.327270 7.763834 2 9 0 -0.091048 7.405838 1.286572 3 9 0 2.995531 10.136961 4.854865 4 8 0 2.694560 5.903337 5.077581 5 1 0 1.744057 5.734021 5.026044 6 7 0 4.827409 6.201757 1.542021 7 7 0 4.811176 8.212076 2.581781 8 7 0 4.680981 7.209806 3.479011 9 7 0 1.876912 7.709042 8.781206 10 7 0 -0.081249 9.166751 15.977936 11 6 0 4.898787 7.555544 1.439856 12 6 0 4.681045 6.023335 2.841299 13 6 0 4.408460 7.491511 4.862919 14 6 0 2.904471 7.296051 5.174689 15 6 0 2.055711 8.087000 4.125159 16 6 0 1.302612 7.385010 3.180511 17 6 0 0.628565 8.093662 2.194389 18 6 0 0.631413 9.492783 2.165034 19 6 0 1.414020 10.162235 3.082685 20 6 0 2.129844 9.476740 4.024081 21 6 0 2.547318 7.824947 6.503932 22 6 0 2.193391 7.100949 7.629116 23 6 0 1.759429 5.486595 9.392353 24 6 0 1.643066 6.831173 9.767296 25 6 0 1.278258 7.310260 11.107852 26 6 0 1.209658 6.440071 12.204933 27 6 0 0.859421 6.913498 13.460345 28 6 0 0.573988 8.275062 13.633225 29 6 0 0.644016 9.155325 12.543760 30 6 0 0.994676 8.671408 11.293321 31 6 0 0.212727 8.767198 14.926257 32 1 0 5.026484 8.072739 0.498831 33 1 0 4.572979 5.083885 3.362221 34 1 0 1.278177 6.302153 3.151693 35 1 0 -0.021739 10.001312 1.456125 36 1 0 2.557255 8.902120 6.630345 37 1 0 1.596428 4.609768 10.005158 38 1 0 1.441200 5.386062 12.090982 39 1 0 0.809279 6.238517 14.308282 40 1 0 0.422360 10.208183 12.684350 41 1 0 1.051784 9.341842 10.442570 42 1 0 4.706670 8.519536 5.056605 43 1 0 4.980621 6.812668 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173045 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802633 4.488456 4.580543 0.966840 0.000000 6 N 6.816282 5.070137 5.460453 4.139841 4.675923 7 N 6.486621 5.134139 3.488361 4.004917 4.639224 8 N 5.304439 5.255234 3.647184 2.864989 3.632738 9 N 2.608136 7.754633 4.749974 4.200709 4.244950 10 N 9.345898 14.796523 11.581476 11.712076 11.621502 11 C 7.233695 4.994434 4.684910 4.563053 5.111851 12 C 5.563236 5.205898 4.880300 2.993574 3.671882 13 C 4.248074 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568653 3.623553 2.370247 2.466499 2.538747 16 C 5.100835 2.351538 3.639048 2.780602 2.515280 17 C 6.410300 1.347248 4.105573 4.168772 3.851039 18 C 7.149092 2.376759 3.638572 5.061978 4.853004 19 C 6.773726 3.617869 2.375381 4.874177 4.847128 20 C 5.586306 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683534 22 C 1.778811 6.748295 4.190139 2.862826 2.974286 23 C 1.690555 8.532963 6.613823 4.434569 4.373341 24 C 2.562912 8.675256 6.073662 4.894890 4.867588 25 C 3.991945 9.916738 7.073834 6.352127 6.299991 26 C 4.680985 11.037897 8.419017 7.300149 7.233294 27 C 6.059841 12.220743 9.434404 8.640538 8.562195 28 C 6.762568 12.395066 9.294630 9.128030 9.050387 29 C 6.314600 11.416011 8.100145 8.397856 8.332555 30 C 5.005572 10.144728 6.899637 7.013362 6.961938 31 C 8.186606 13.710820 10.538178 10.552612 10.467060 32 H 8.270179 5.220577 5.230756 5.577555 6.061319 33 H 5.013902 5.608292 5.499991 2.672530 3.345711 34 H 4.800343 2.563509 4.533856 2.423682 2.013209 35 H 8.154782 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148844 2.206637 3.379739 3.643066 37 H 2.425683 9.310173 7.683286 5.211548 5.106595 38 H 4.390885 11.097863 8.794793 7.143268 7.079982 39 H 6.749138 13.104891 10.456800 9.427220 9.342819 40 H 7.151170 11.748450 8.241792 9.030921 8.967423 41 H 4.957319 9.427963 5.969323 6.580664 6.544797 42 H 4.886922 6.202546 2.363209 3.300534 4.066585 43 H 3.892415 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293502 13.517825 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451618 12 C 1.319613 2.207911 1.346993 6.781392 14.322421 13 C 3.587108 2.425899 1.438342 4.670014 12.104029 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231909 3.160735 2.842361 4.674782 12.092178 16 C 4.063118 3.654112 3.396053 5.639379 12.994759 17 C 4.651363 4.202181 4.342066 6.715092 13.843465 18 C 5.368927 4.391390 4.830892 6.964677 13.835116 19 C 5.450712 3.949012 4.421193 6.221379 13.019766 20 C 4.915586 3.296838 3.456066 5.081237 12.160579 21 C 5.696852 4.545128 3.752475 2.376732 9.923031 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817078 2.307937 7.765406 24 C 8.842587 7.973421 6.993913 1.340788 6.855672 25 C 10.263059 9.273008 8.353912 2.435302 5.386328 26 C 11.262443 10.426696 9.422543 3.711796 4.830815 27 C 12.581652 11.646709 10.692014 4.854125 3.507174 28 C 12.984120 11.836052 11.005009 5.055697 2.592704 29 C 12.135180 10.839556 10.111964 4.215279 3.509944 30 C 10.764612 9.521953 8.762909 2.831115 4.832038 31 C 14.388000 13.184839 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336721 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898483 4.056437 3.536954 5.833458 13.212360 35 H 6.161025 5.274991 5.830965 7.906718 14.545894 36 H 6.191656 4.684783 4.159934 2.551961 9.716439 37 H 9.197736 8.855380 7.672371 3.343985 7.697712 38 H 11.109111 10.477022 9.380207 4.067026 5.632039 39 H 13.383727 12.546750 11.541517 5.818149 3.486450 40 H 12.633583 11.194108 10.576597 4.857568 3.490832 41 H 10.165395 8.786433 8.136818 2.471235 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942300 43 H 4.007749 3.240816 2.081294 4.604672 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533855 2.559416 1.397250 17 C 4.369633 4.596450 4.665967 3.833813 2.400972 18 C 4.742284 5.375307 5.054676 4.364681 2.801240 19 C 4.651594 5.278467 4.389609 3.848757 2.409382 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796496 7.193070 5.617191 4.730111 5.881600 24 C 8.970545 7.606008 5.668894 4.785321 5.794918 25 C 10.326594 9.031669 6.987862 6.152008 7.068646 26 C 11.434196 9.995091 8.077316 7.282131 8.289206 27 C 12.697278 11.320837 9.319094 8.542873 9.484404 28 C 12.957617 11.764517 9.603926 8.828162 9.624665 29 C 11.998294 10.965616 8.714048 7.929046 8.602734 30 C 10.657299 9.593659 7.375375 6.555653 7.269792 31 C 14.328652 13.173491 10.977355 10.222663 10.978295 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428352 3.760523 2.779420 2.176666 35 H 5.494873 6.313414 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922426 2.195211 2.681776 37 H 9.640932 7.926785 6.531048 5.679835 6.846639 38 H 11.406491 9.821373 8.092122 7.322864 8.433684 39 H 13.566688 12.104899 10.185234 9.430309 10.424321 40 H 12.390059 11.512386 9.189347 8.428310 8.968110 41 H 9.951842 9.053362 6.769306 5.947124 6.518602 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545796 5.741987 6.165779 5.536146 4.317950 23 C 6.511501 7.738627 8.340030 7.860841 6.699016 24 C 6.618790 7.744160 8.118004 7.472111 6.341963 25 C 7.927731 8.971380 9.227991 8.517951 7.456450 26 C 9.074236 10.162826 10.509662 9.854526 8.774648 27 C 10.300181 11.329954 11.588303 10.888420 9.860389 28 C 10.515812 11.440404 11.532802 10.750858 9.808178 29 C 9.551869 10.403694 10.384218 9.545612 8.654243 30 C 8.219935 9.124604 9.172363 8.355415 7.401285 31 C 11.876904 12.756451 12.788690 11.985801 11.092170 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002936 5.097155 6.033869 5.987219 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972041 4.904198 4.898648 3.934560 2.702865 37 H 7.373202 8.607113 9.286691 8.876023 7.729504 38 H 9.132990 10.292426 10.772435 10.196174 9.070985 39 H 11.197550 12.256452 12.573001 11.906943 10.862540 40 H 9.953297 10.702944 10.545687 9.652848 8.857244 41 H 7.525265 8.352817 8.289578 7.414322 6.509794 42 H 4.049010 5.000459 5.090786 4.175687 2.936388 43 H 4.385798 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017361 4.726796 3.020260 2.506568 1.401971 27 C 7.216053 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470856 5.547499 4.963374 3.756133 2.422470 30 C 5.105432 4.162891 3.787025 2.477020 1.402691 31 C 8.790546 7.742589 6.616550 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285582 6.666388 7.256885 8.706706 34 H 3.894499 4.639289 6.312098 6.646744 8.019772 35 H 6.067699 7.171103 9.302631 9.049691 10.103841 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934251 38 H 6.195707 4.838892 2.719186 2.743832 2.166940 39 H 8.151406 6.875378 5.063055 4.654782 3.407539 40 H 6.956495 6.192483 5.909178 4.626395 3.408206 41 H 4.477774 3.773644 4.057911 2.666283 2.149701 42 H 2.690727 3.866106 6.056705 5.867440 7.059317 43 H 2.820215 3.519235 5.223523 5.417534 6.738206 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420410 13.664154 13.870037 12.863060 11.538409 33 H 9.557443 10.913757 11.474713 10.784898 9.411531 34 H 9.054550 10.335251 10.688814 9.836344 8.484094 35 H 11.390156 12.426277 12.313269 11.139774 9.978586 36 H 6.241293 7.313423 7.305263 6.220375 4.923233 37 H 2.887666 4.217662 5.257626 5.292795 4.303300 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225076 9.381020 9.523509 8.542065 7.259380 43 H 7.701657 8.964486 9.365192 8.597043 7.273622 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076919 4.921631 3.519121 0.000000 35 H 13.528580 5.488201 6.994692 4.271828 0.000000 36 H 8.621900 6.661864 5.415044 4.527349 5.884895 37 H 6.589087 10.683057 7.294741 7.066500 10.235877 38 H 4.580394 12.427810 9.278503 8.987585 11.685072 39 H 2.670579 14.555072 11.632491 11.166619 13.417420 40 H 2.673300 13.200187 11.418763 10.337362 11.238909 41 H 4.597573 10.783636 8.981111 7.902395 9.074335 42 H 10.847437 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589901 2.231007 0.000000 39 H 8.312696 4.667902 2.458134 0.000000 40 H 6.550920 6.316547 4.964169 4.306403 0.000000 41 H 4.122239 4.783356 4.303150 4.963180 2.484411 42 H 2.691285 7.031933 8.364474 10.294962 8.910070 43 H 3.393562 6.049979 7.616045 9.762996 9.160926 41 42 43 41 H 0.000000 42 H 6.560716 0.000000 43 H 6.801600 1.784663 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): 0.3397142 0.0578700 0.0550343 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 2815.7465387719 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017068478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2597 2468. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1321. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3318 2654. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000631 -0.000000051 -0.000000150 2 9 -0.000000678 -0.000000202 0.000000293 3 9 -0.000000841 0.000000314 0.000000059 4 8 0.000000148 0.000000223 -0.000000153 5 1 0.000000162 -0.000000001 -0.000000040 6 7 -0.000000373 0.000000876 -0.000000424 7 7 -0.000000713 0.000000819 -0.000000333 8 7 -0.000000388 0.000000760 -0.000000363 9 7 0.000000207 -0.000000104 0.000000030 10 7 0.000000870 -0.000000984 0.000000396 11 6 -0.000000689 0.000000919 -0.000000350 12 6 -0.000000211 0.000000779 -0.000000415 13 6 -0.000000267 0.000000611 -0.000000298 14 6 -0.000000156 0.000000280 -0.000000157 15 6 -0.000000530 0.000000115 0.000000006 16 6 -0.000000440 0.000000029 0.000000104 17 6 -0.000000706 -0.000000037 0.000000260 18 6 -0.000001020 -0.000000055 0.000000346 19 6 -0.000001136 -0.000000163 0.000000190 20 6 -0.000000865 0.000000174 0.000000057 21 6 -0.000000101 0.000000114 -0.000000072 22 6 0.000000199 -0.000000045 -0.000000022 23 6 0.000000809 -0.000000255 -0.000000031 24 6 0.000000560 -0.000000290 0.000000043 25 6 0.000000612 -0.000000426 0.000000117 26 6 0.000000987 -0.000000502 0.000000105 27 6 0.000001056 -0.000000608 0.000000147 28 6 0.000000731 -0.000000708 0.000000275 29 6 0.000000356 -0.000000652 0.000000310 30 6 0.000000294 -0.000000471 0.000000202 31 6 0.000000793 -0.000000874 0.000000269 32 1 -0.000000950 0.000000980 -0.000000354 33 1 0.000000090 0.000000731 -0.000000450 34 1 -0.000000204 0.000000002 0.000000049 35 1 -0.000001247 -0.000000228 0.000000430 36 1 -0.000000340 0.000000120 0.000000022 37 1 0.000001086 -0.000000308 -0.000000066 38 1 0.000001211 -0.000000435 -0.000000022 39 1 0.000001315 -0.000000690 0.000000107 40 1 0.000000156 -0.000000702 0.000000358 41 1 0.000000050 -0.000000437 0.000000222 42 1 -0.000000456 0.000000672 -0.000000289 43 1 -0.000000010 0.000000709 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001315 RMS 0.000000518 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 0.000000052 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 62 Trust test= 0.00D+00 RLast= 3.53D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00070 0.00133 0.00568 0.00599 0.01060 Eigenvalues --- 0.01308 0.01348 0.01520 0.01580 0.01794 Eigenvalues --- 0.01821 0.01832 0.01928 0.02022 0.02056 Eigenvalues --- 0.02062 0.02080 0.02123 0.02128 0.02166 Eigenvalues --- 0.02167 0.02171 0.02195 0.02201 0.02295 Eigenvalues --- 0.02347 0.02375 0.02450 0.02465 0.02509 Eigenvalues --- 0.02558 0.03979 0.04654 0.05385 0.05520 Eigenvalues --- 0.05740 0.06205 0.06515 0.07292 0.07323 Eigenvalues --- 0.08116 0.08336 0.09253 0.12645 0.13203 Eigenvalues --- 0.14895 0.15657 0.15841 0.15859 0.15966 Eigenvalues --- 0.15998 0.16006 0.16010 0.16014 0.16141 Eigenvalues --- 0.16268 0.16441 0.19232 0.21117 0.22029 Eigenvalues --- 0.22977 0.23010 0.23418 0.23574 0.23759 Eigenvalues --- 0.23951 0.24411 0.24682 0.24898 0.24929 Eigenvalues --- 0.25042 0.25290 0.25774 0.25950 0.25985 Eigenvalues --- 0.26980 0.30243 0.32415 0.33459 0.34345 Eigenvalues --- 0.34417 0.34899 0.35061 0.35263 0.35297 Eigenvalues --- 0.35318 0.35387 0.35423 0.35611 0.35773 Eigenvalues --- 0.35944 0.36002 0.36362 0.37430 0.40105 Eigenvalues --- 0.40712 0.41297 0.41515 0.42067 0.42360 Eigenvalues --- 0.43328 0.43730 0.44935 0.45044 0.45457 Eigenvalues --- 0.45827 0.46500 0.46699 0.46862 0.48515 Eigenvalues --- 0.49217 0.51385 0.51828 0.52251 0.53206 Eigenvalues --- 0.53712 0.54086 0.54443 0.56449 0.57506 Eigenvalues --- 0.60229 0.66426 1.26249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-8.04641265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06734 0.93266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 -0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 -0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 -0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 0.00000 -0.00000 0.00000 -0.00000 2.53372 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 -0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R21 2.95638 -0.00000 -0.00000 0.00000 -0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 -0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 -0.00000 0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 -0.00000 0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 0.00000 -0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.994568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184298 5.327270 7.763833 2 9 0 -0.091041 7.405838 1.286562 3 9 0 2.995525 10.136962 4.854865 4 8 0 2.694555 5.903338 5.077581 5 1 0 1.744052 5.734022 5.026044 6 7 0 4.827411 6.201756 1.542025 7 7 0 4.811177 8.212075 2.581784 8 7 0 4.680980 7.209806 3.479014 9 7 0 1.876907 7.709043 8.781206 10 7 0 -0.081241 9.166749 15.977939 11 6 0 4.898790 7.555543 1.439860 12 6 0 4.681045 6.023334 2.841303 13 6 0 4.408456 7.491512 4.862921 14 6 0 2.904466 7.296052 5.174689 15 6 0 2.055709 8.087001 4.125157 16 6 0 1.302613 7.385011 3.180506 17 6 0 0.628569 8.093662 2.194382 18 6 0 0.631417 9.492783 2.165026 19 6 0 1.414020 10.162235 3.082680 20 6 0 2.129842 9.476741 4.024078 21 6 0 2.547311 7.824948 6.503931 22 6 0 2.193386 7.100950 7.629115 23 6 0 1.759429 5.486596 9.392354 24 6 0 1.643064 6.831173 9.767296 25 6 0 1.278258 7.310260 11.107853 26 6 0 1.209660 6.440070 12.204934 27 6 0 0.859425 6.913497 13.460347 28 6 0 0.573992 8.275061 13.633227 29 6 0 0.644017 9.155324 12.543762 30 6 0 0.994676 8.671408 11.293323 31 6 0 0.212733 8.767196 14.926260 32 1 0 5.026489 8.072737 0.498835 33 1 0 4.572977 5.083885 3.362226 34 1 0 1.278179 6.302154 3.151688 35 1 0 -0.021733 10.001312 1.456115 36 1 0 2.557246 8.902122 6.630344 37 1 0 1.596430 4.609768 10.005159 38 1 0 1.441203 5.386062 12.090983 39 1 0 0.809284 6.238516 14.308284 40 1 0 0.422361 10.208182 12.684353 41 1 0 1.051782 9.341841 10.442572 42 1 0 4.706665 8.519537 5.056607 43 1 0 4.980616 6.812670 5.499975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173050 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802634 4.488458 4.580543 0.966840 0.000000 6 N 6.816280 5.070133 5.460455 4.139841 4.675924 7 N 6.486619 5.134136 3.488363 4.004917 4.639225 8 N 5.304436 5.255231 3.647186 2.864989 3.632738 9 N 2.608136 7.754640 4.749974 4.200709 4.244950 10 N 9.345898 14.796536 11.581476 11.712076 11.621503 11 C 7.233693 4.994430 4.684913 4.563053 5.111852 12 C 5.563233 5.205895 4.880302 2.993574 3.671883 13 C 4.248071 5.748318 2.999141 2.346451 3.196002 14 C 3.331428 4.909444 2.860306 1.411788 1.951563 15 C 4.568656 3.623553 2.370247 2.466499 2.538747 16 C 5.100838 2.351538 3.639048 2.780602 2.515282 17 C 6.410305 1.347248 4.105573 4.168771 3.851041 18 C 7.149096 2.376759 3.638572 5.061978 4.853005 19 C 6.773729 3.617869 2.375381 4.874177 4.847128 20 C 5.586308 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861527 2.875018 2.397653 2.683533 22 C 1.778811 6.748300 4.190139 2.862826 2.974286 23 C 1.690555 8.532971 6.613823 4.434569 4.373342 24 C 2.562913 8.675264 6.073662 4.894889 4.867588 25 C 3.991945 9.916748 7.073833 6.352127 6.299992 26 C 4.680985 11.037907 8.419017 7.300148 7.233295 27 C 6.059841 12.220754 9.434403 8.640538 8.562196 28 C 6.762568 12.395077 9.294629 9.128030 9.050388 29 C 6.314600 11.416022 8.100144 8.397856 8.332555 30 C 5.005572 10.144738 6.899637 7.013362 6.961939 31 C 8.186606 13.710833 10.538177 10.552611 10.467061 32 H 8.270178 5.220573 5.230759 5.577555 6.061320 33 H 5.013898 5.608289 5.499993 2.672530 3.345712 34 H 4.800347 2.563509 4.533856 2.423682 2.013211 35 H 8.154787 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148845 2.206637 3.379738 3.643065 37 H 2.425683 9.310182 7.683285 5.211547 5.106596 38 H 4.390885 11.097872 8.794792 7.143268 7.079983 39 H 6.749138 13.104902 10.456799 9.427219 9.342820 40 H 7.151170 11.748462 8.241791 9.030921 8.967423 41 H 4.957319 9.427973 5.969323 6.580664 6.544798 42 H 4.886919 6.202544 2.363210 3.300534 4.066585 43 H 3.892410 6.620151 3.925261 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533244 14.293500 13.517822 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451617 12 C 1.319613 2.207911 1.346993 6.781390 14.322418 13 C 3.587108 2.425899 1.438342 4.670012 12.104025 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231909 3.160735 2.842361 4.674785 12.092182 16 C 4.063116 3.654110 3.396051 5.639384 12.994766 17 C 4.651361 4.202179 4.342064 6.715097 13.843475 18 C 5.368925 4.391388 4.830891 6.964683 13.835127 19 C 5.450711 3.949011 4.421192 6.221383 13.019774 20 C 4.915587 3.296839 3.456066 5.081239 12.160583 21 C 5.696852 4.545129 3.752475 2.376732 9.923031 22 C 6.693228 5.793357 4.839764 1.340615 8.896309 23 C 8.458820 7.945141 6.817074 2.307937 7.765406 24 C 8.842585 7.973419 6.993911 1.340788 6.855672 25 C 10.263057 9.273006 8.353909 2.435302 5.386328 26 C 11.262440 10.426694 9.422539 3.711796 4.830815 27 C 12.581649 11.646707 10.692010 4.854125 3.507174 28 C 12.984118 11.836050 11.005006 5.055697 2.592704 29 C 12.135179 10.839555 10.111962 4.215279 3.509944 30 C 10.764611 9.521952 8.762907 2.831115 4.832038 31 C 14.387998 13.184837 12.386692 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336721 33 H 2.151163 3.232863 2.131864 6.597393 14.053034 34 H 3.898480 4.056435 3.536952 5.833462 13.212367 35 H 6.161023 5.274989 5.830963 7.906724 14.545908 36 H 6.191657 4.684785 4.159935 2.551961 9.716439 37 H 9.197733 8.855377 7.672367 3.343985 7.697712 38 H 11.109108 10.477019 9.380203 4.067026 5.632039 39 H 13.383723 12.546747 11.541513 5.818149 3.486450 40 H 12.633582 11.194108 10.576595 4.857567 3.490832 41 H 10.165395 8.786433 8.136817 2.471235 5.652848 42 H 4.211767 2.496038 2.050575 4.747322 11.942295 43 H 4.007749 3.240816 2.081294 4.604668 11.872313 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998927 3.658281 3.533853 2.559416 1.397250 17 C 4.369630 4.596447 4.665966 3.833813 2.400972 18 C 4.742283 5.375306 5.054675 4.364681 2.801240 19 C 4.651594 5.278467 4.389608 3.848757 2.409381 20 C 4.246913 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443136 22 C 6.769989 5.502077 3.565235 2.562794 3.642661 23 C 8.796493 7.193066 5.617187 4.730110 5.881603 24 C 8.970544 7.606005 5.668891 4.785320 5.794921 25 C 10.326593 9.031666 6.987858 6.152008 7.068650 26 C 11.434194 9.995088 8.077312 7.282131 8.289209 27 C 12.697276 11.320833 9.319090 8.542873 9.484407 28 C 12.957615 11.764514 9.603922 8.828162 9.624669 29 C 11.998293 10.965613 8.714045 7.929046 8.602738 30 C 10.657298 9.593657 7.375372 6.555653 7.269796 31 C 14.328651 13.173488 10.977351 10.222663 10.978299 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196447 3.428349 3.760522 2.779420 2.176666 35 H 5.494870 6.313412 6.126336 5.450583 3.886404 36 H 5.851259 5.211024 2.922427 2.195211 2.681777 37 H 9.640929 7.926781 6.531044 5.679835 6.846642 38 H 11.406489 9.821368 8.092118 7.322863 8.433687 39 H 13.566685 12.104895 10.185229 9.430309 10.424325 40 H 12.390058 11.512384 9.189344 8.428310 8.968115 41 H 9.951842 9.053360 6.769304 5.947124 6.518606 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576028 4.725040 5.027765 4.295604 3.008716 22 C 4.545800 5.741991 6.165783 5.536149 4.317952 23 C 6.511506 7.738633 8.340036 7.860845 6.699018 24 C 6.618795 7.744166 8.118011 7.472116 6.341966 25 C 7.927737 8.971388 9.227999 8.517957 7.456454 26 C 9.074242 10.162834 10.509671 9.854532 8.774651 27 C 10.300188 11.329963 11.588312 10.888427 9.860392 28 C 10.515819 11.440414 11.532812 10.750865 9.808182 29 C 9.551876 10.403703 10.384228 9.545619 8.654247 30 C 8.219942 9.124613 9.172372 8.355421 7.401289 31 C 11.876911 12.756461 12.788700 11.985808 11.092174 32 H 4.640213 4.713493 4.910130 4.908379 4.773796 33 H 4.002934 5.097153 6.033868 5.987219 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972042 4.904199 4.898649 3.934561 2.702866 37 H 7.373208 8.607120 9.286698 8.876028 7.729507 38 H 9.132995 10.292433 10.772443 10.196180 9.070988 39 H 11.197556 12.256461 12.573010 11.906949 10.862543 40 H 9.953304 10.702954 10.545697 9.652855 8.857249 41 H 7.525271 8.352826 8.289587 7.414328 6.509798 42 H 4.049009 5.000458 5.090785 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457426 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017361 4.726796 3.020260 2.506568 1.401971 27 C 7.216053 5.984802 4.403932 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470856 5.547499 4.963375 3.756133 2.422470 30 C 5.105432 4.162891 3.787025 2.477020 1.402691 31 C 8.790546 7.742589 6.616550 5.692885 4.223534 32 H 6.501454 7.733805 9.821226 9.944517 11.277494 33 H 4.635414 5.285580 6.666384 7.256882 8.706702 34 H 3.894500 4.639292 6.312103 6.646749 8.019778 35 H 6.067701 7.171108 9.302639 9.049700 10.103851 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934251 38 H 6.195707 4.838892 2.719186 2.743832 2.166940 39 H 8.151406 6.875378 5.063055 4.654782 3.407539 40 H 6.956495 6.192483 5.909178 4.626395 3.408206 41 H 4.477774 3.773644 4.057911 2.666283 2.149701 42 H 2.690727 3.866104 6.056702 5.867436 7.059313 43 H 2.820214 3.519232 5.223517 5.417529 6.738200 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420408 13.664152 13.870036 12.863060 11.538409 33 H 9.557439 10.913753 11.474709 10.784895 9.411528 34 H 9.054556 10.335257 10.688821 9.836351 8.484100 35 H 11.390167 12.426288 12.313281 11.139787 9.978597 36 H 6.241293 7.313423 7.305263 6.220375 4.923233 37 H 2.887665 4.217662 5.257626 5.292795 4.303300 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225072 9.381016 9.523505 8.542062 7.259377 43 H 7.701650 8.964480 9.365186 8.597037 7.273617 31 32 33 34 35 31 C 0.000000 32 H 15.225147 0.000000 33 H 12.895945 4.163883 0.000000 34 H 12.076926 4.921628 3.519119 0.000000 35 H 13.528593 5.488198 6.994691 4.271828 0.000000 36 H 8.621900 6.661865 5.415044 4.527349 5.884896 37 H 6.589087 10.683054 7.294736 7.066506 10.235886 38 H 4.580394 12.427807 9.278498 8.987590 11.685082 39 H 2.670579 14.555070 11.632487 11.166626 13.417432 40 H 2.673300 13.200188 11.418761 10.337368 11.238922 41 H 4.597573 10.783637 8.981109 7.902401 9.074346 42 H 10.847433 4.590774 3.833081 4.505555 6.125108 43 H 10.742799 5.157643 2.779359 4.413968 7.179396 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589901 2.231007 0.000000 39 H 8.312696 4.667902 2.458134 0.000000 40 H 6.550920 6.316547 4.964169 4.306403 0.000000 41 H 4.122239 4.783356 4.303150 4.963180 2.484411 42 H 2.691286 7.031929 8.364469 10.294957 8.910066 43 H 3.393562 6.049972 7.616038 9.762989 9.160921 41 42 43 41 H 0.000000 42 H 6.560714 0.000000 43 H 6.801596 1.784663 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): 0.3397145 0.0578700 0.0550342 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 2815.7464724305 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016405028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2694 2468. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3318 2654. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000621 -0.000000041 -0.000000107 2 9 -0.000000702 -0.000000211 0.000000299 3 9 -0.000000844 0.000000292 0.000000019 4 8 0.000000143 0.000000219 -0.000000156 5 1 0.000000164 0.000000001 -0.000000044 6 7 -0.000000397 0.000000889 -0.000000434 7 7 -0.000000710 0.000000826 -0.000000316 8 7 -0.000000380 0.000000744 -0.000000360 9 7 0.000000222 -0.000000152 0.000000045 10 7 0.000000843 -0.000000982 0.000000380 11 6 -0.000000726 0.000000904 -0.000000372 12 6 -0.000000177 0.000000789 -0.000000405 13 6 -0.000000255 0.000000613 -0.000000295 14 6 -0.000000140 0.000000259 -0.000000132 15 6 -0.000000484 0.000000101 0.000000055 16 6 -0.000000450 0.000000004 0.000000103 17 6 -0.000000741 -0.000000099 0.000000220 18 6 -0.000001054 -0.000000088 0.000000319 19 6 -0.000001107 0.000000017 0.000000208 20 6 -0.000000809 0.000000162 0.000000107 21 6 -0.000000109 0.000000111 -0.000000046 22 6 0.000000203 -0.000000040 -0.000000015 23 6 0.000000805 -0.000000222 -0.000000063 24 6 0.000000553 -0.000000283 0.000000032 25 6 0.000000622 -0.000000420 0.000000095 26 6 0.000000967 -0.000000504 0.000000061 27 6 0.000001022 -0.000000643 0.000000138 28 6 0.000000733 -0.000000710 0.000000254 29 6 0.000000392 -0.000000632 0.000000282 30 6 0.000000341 -0.000000493 0.000000203 31 6 0.000000796 -0.000000858 0.000000331 32 1 -0.000000962 0.000000984 -0.000000355 33 1 0.000000094 0.000000732 -0.000000449 34 1 -0.000000210 -0.000000005 0.000000050 35 1 -0.000001271 -0.000000215 0.000000423 36 1 -0.000000331 0.000000111 0.000000016 37 1 0.000001084 -0.000000285 -0.000000087 38 1 0.000001187 -0.000000430 -0.000000019 39 1 0.000001289 -0.000000697 0.000000110 40 1 0.000000170 -0.000000694 0.000000366 41 1 0.000000070 -0.000000437 0.000000237 42 1 -0.000000454 0.000000673 -0.000000289 43 1 -0.000000009 0.000000711 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 63 DE= -2.46D-11 DEPred=-2.99D-12 R= 8.20D+00 Trust test= 8.20D+00 RLast= 9.64D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00029 0.00258 0.00563 0.00614 0.01068 Eigenvalues --- 0.01261 0.01321 0.01517 0.01581 0.01795 Eigenvalues --- 0.01812 0.01831 0.01919 0.02022 0.02061 Eigenvalues --- 0.02062 0.02091 0.02124 0.02128 0.02163 Eigenvalues --- 0.02167 0.02170 0.02195 0.02201 0.02286 Eigenvalues --- 0.02352 0.02375 0.02446 0.02463 0.02512 Eigenvalues --- 0.02560 0.03990 0.04657 0.05359 0.05523 Eigenvalues --- 0.05735 0.06206 0.06547 0.07123 0.07339 Eigenvalues --- 0.08120 0.08336 0.09246 0.12642 0.13235 Eigenvalues --- 0.14874 0.15557 0.15837 0.15884 0.15967 Eigenvalues --- 0.15996 0.16004 0.16009 0.16013 0.16137 Eigenvalues --- 0.16271 0.16445 0.18892 0.20980 0.22033 Eigenvalues --- 0.22987 0.23019 0.23374 0.23580 0.23757 Eigenvalues --- 0.23952 0.24379 0.24729 0.24874 0.24929 Eigenvalues --- 0.25039 0.25286 0.25795 0.25963 0.25992 Eigenvalues --- 0.26978 0.30269 0.32503 0.33453 0.34342 Eigenvalues --- 0.34462 0.34898 0.35054 0.35265 0.35298 Eigenvalues --- 0.35319 0.35386 0.35421 0.35612 0.35767 Eigenvalues --- 0.35934 0.36003 0.36318 0.36993 0.40085 Eigenvalues --- 0.40692 0.41277 0.41525 0.42075 0.42356 Eigenvalues --- 0.43316 0.43761 0.44941 0.45073 0.45461 Eigenvalues --- 0.45826 0.46503 0.46713 0.46870 0.48511 Eigenvalues --- 0.49216 0.51378 0.51851 0.52255 0.53149 Eigenvalues --- 0.53652 0.54052 0.54388 0.56437 0.57512 Eigenvalues --- 0.60278 0.66682 1.26213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.30770501D-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: 1.03997 -0.03997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 -0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 -0.00000 0.00000 0.00000 2.71807 R13 2.53339 0.00000 0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 -0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04346 0.00000 -0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 -0.00000 -0.00000 0.00000 0.00000 2.95638 R22 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 0.00000 -0.00000 0.00000 0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 0.00000 0.00000 2.64454 R28 2.60667 -0.00000 -0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 0.00000 0.00000 2.05951 R30 2.58315 0.00000 -0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 -0.00000 0.00000 0.00000 2.61539 R32 2.04962 0.00000 -0.00000 0.00000 0.00000 2.04962 R33 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 -0.00000 0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 0.00000 -0.00000 0.00000 0.00000 2.62043 R39 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 0.00000 -0.00000 0.00000 0.00000 2.64913 R41 2.05025 0.00000 -0.00000 0.00000 0.00000 2.05025 R42 2.65013 0.00000 -0.00000 0.00000 0.00000 2.65013 R43 2.70214 0.00000 -0.00000 0.00000 0.00000 2.70214 R44 2.61898 0.00000 -0.00000 0.00000 0.00000 2.61898 R45 2.05051 0.00000 -0.00000 0.00000 0.00000 2.05051 R46 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 0.00000 -0.00000 0.00000 0.00000 1.55106 A2 1.89927 0.00000 -0.00000 0.00000 0.00000 1.89927 A3 1.78693 0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91656 -0.00000 -0.00000 0.00000 0.00000 1.91656 A6 2.10803 -0.00000 -0.00000 0.00000 0.00000 2.10803 A7 2.24983 0.00000 0.00000 -0.00000 -0.00000 2.24983 A8 1.95651 -0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 -0.00000 -0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 A12 1.92522 0.00000 -0.00000 0.00000 0.00000 1.92522 A13 2.21908 0.00000 -0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 -0.00000 0.00000 -0.00000 -0.00000 1.93163 A16 1.88018 0.00000 -0.00000 0.00000 0.00000 1.88018 A17 1.91777 0.00000 0.00000 -0.00000 -0.00000 1.91777 A18 1.92809 0.00000 -0.00000 0.00000 0.00000 1.92809 A19 1.88893 0.00000 -0.00000 0.00000 0.00000 1.88893 A20 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 -0.00000 -0.00000 0.00000 0.00000 1.82875 A22 1.95189 0.00000 -0.00000 0.00000 0.00000 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3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D60 -0.05677 0.00000 0.00000 -0.00000 -0.00000 -0.05677 D61 0.06503 -0.00000 -0.00000 0.00000 0.00000 0.06503 D62 -3.12984 -0.00000 0.00000 -0.00000 -0.00000 -3.12984 D63 -3.10546 -0.00000 -0.00000 0.00000 0.00000 -3.10546 D64 0.09118 -0.00000 -0.00000 0.00000 0.00000 0.09118 D65 0.09010 0.00000 -0.00000 0.00000 0.00000 0.09010 D66 -2.99644 0.00000 -0.00000 0.00000 0.00000 -2.99644 D67 -0.03922 -0.00000 0.00000 -0.00000 -0.00000 -0.03922 D68 3.04468 -0.00000 0.00000 -0.00000 -0.00000 3.04468 D69 3.04017 -0.00000 0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 0.00000 0.00000 -0.00000 -0.00000 -0.04410 D71 0.07165 0.00000 -0.00000 0.00000 0.00000 0.07166 D72 -3.13024 0.00000 -0.00000 0.00001 0.00001 -3.13024 D73 -3.07123 -0.00000 -0.00000 0.00000 0.00000 -3.07123 D74 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D75 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00763 D76 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D77 -3.11538 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0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 0.00000 0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 0.00000 0.00000 0.00220 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 0.00000 -0.00000 0.00000 0.00000 -0.00155 D103 0.00132 0.00000 -0.00000 0.00000 0.00000 0.00132 D104 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13860 0.00000 -0.00000 0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 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 0.000011 0.000004 NO Predicted change in Energy=-5.023607D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184303 5.327269 7.763834 2 9 0 -0.091059 7.405839 1.286586 3 9 0 2.995540 10.136959 4.854864 4 8 0 2.694567 5.903335 5.077581 5 1 0 1.744064 5.734019 5.026046 6 7 0 4.827405 6.201758 1.542015 7 7 0 4.811174 8.212077 2.581776 8 7 0 4.680983 7.209806 3.479006 9 7 0 1.876918 7.709042 8.781206 10 7 0 -0.081260 9.166753 15.977931 11 6 0 4.898782 7.555545 1.439851 12 6 0 4.681046 6.023335 2.841293 13 6 0 4.408466 7.491510 4.862915 14 6 0 2.904479 7.296050 5.174689 15 6 0 2.055715 8.086999 4.125163 16 6 0 1.302610 7.385010 3.180519 17 6 0 0.628559 8.093662 2.194400 18 6 0 0.631407 9.492783 2.165045 19 6 0 1.414019 10.162234 3.082693 20 6 0 2.129848 9.476739 4.024084 21 6 0 2.547327 7.824945 6.503933 22 6 0 2.193398 7.100948 7.629117 23 6 0 1.759429 5.486595 9.392353 24 6 0 1.643068 6.831173 9.767295 25 6 0 1.278258 7.310260 11.107851 26 6 0 1.209654 6.440071 12.204932 27 6 0 0.859414 6.913499 13.460343 28 6 0 0.573982 8.275063 13.633221 29 6 0 0.644015 9.155326 12.543757 30 6 0 0.994678 8.671409 11.293319 31 6 0 0.212718 8.767200 14.926253 32 1 0 5.026475 8.072741 0.498826 33 1 0 4.572982 5.083885 3.362215 34 1 0 1.278175 6.302153 3.151701 35 1 0 -0.021749 10.001312 1.456140 36 1 0 2.557267 8.902119 6.630347 37 1 0 1.596425 4.609767 10.005157 38 1 0 1.441194 5.386063 12.090981 39 1 0 0.809268 6.238518 14.308280 40 1 0 0.422360 10.208185 12.684347 41 1 0 1.051788 9.341842 10.442568 42 1 0 4.706677 8.519535 5.056601 43 1 0 4.980630 6.812667 5.499965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173037 0.000000 3 F 5.679202 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802631 4.488454 4.580544 0.966840 0.000000 6 N 6.816286 5.070143 5.460449 4.139841 4.675922 7 N 6.486624 5.134143 3.488356 4.004916 4.639223 8 N 5.304443 5.255238 3.647181 2.864989 3.632737 9 N 2.608136 7.754624 4.749975 4.200710 4.244950 10 N 9.345898 14.796504 11.581477 11.712076 11.621500 11 C 7.233698 4.994439 4.684906 4.563052 5.111849 12 C 5.563241 5.205903 4.880297 2.993574 3.671881 13 C 4.248079 5.748321 2.999138 2.346451 3.196002 14 C 3.331429 4.909445 2.860306 1.411788 1.951563 15 C 4.568651 3.623553 2.370247 2.466499 2.538746 16 C 5.100829 2.351538 3.639048 2.780602 2.515278 17 C 6.410294 1.347248 4.105573 4.168772 3.851037 18 C 7.149086 2.376759 3.638572 5.061979 4.853003 19 C 6.773722 3.617869 2.375381 4.874177 4.847127 20 C 5.586304 4.088393 1.369492 3.768020 3.893675 21 C 2.820908 5.861522 2.875019 2.397654 2.683535 22 C 1.778811 6.748288 4.190140 2.862827 2.974286 23 C 1.690555 8.532951 6.613824 4.434570 4.373339 24 C 2.562912 8.675244 6.073663 4.894890 4.867586 25 C 3.991945 9.916724 7.073834 6.352127 6.299990 26 C 4.680985 11.037882 8.419019 7.300149 7.233292 27 C 6.059841 12.220726 9.434405 8.640538 8.562193 28 C 6.762568 12.395048 9.294631 9.128031 9.050385 29 C 6.314600 11.415995 8.100145 8.397856 8.332553 30 C 5.005572 10.144713 6.899637 7.013362 6.961936 31 C 8.186606 13.710802 10.538179 10.552612 10.467058 32 H 8.270182 5.220583 5.230751 5.577555 6.061317 33 H 5.013907 5.608296 5.499989 2.672531 3.345711 34 H 4.800337 2.563509 4.533856 2.423683 2.013206 35 H 8.154774 2.601929 4.546840 6.106277 5.837132 36 H 3.768746 6.148842 2.206639 3.379739 3.643067 37 H 2.425683 9.310161 7.683287 5.211548 5.106593 38 H 4.390885 11.097849 8.794794 7.143269 7.079980 39 H 6.749138 13.104874 10.456801 9.427220 9.342817 40 H 7.151170 11.748433 8.241792 9.030921 8.967421 41 H 4.957319 9.427949 5.969323 6.580664 6.544796 42 H 4.886926 6.202548 2.363207 3.300534 4.066585 43 H 3.892423 6.620154 3.925259 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961354 6.877196 6.018750 0.000000 10 N 15.533250 14.293504 13.517830 7.599489 0.000000 11 C 1.359511 1.320115 2.079694 7.940449 15.451621 12 C 1.319613 2.207911 1.346993 6.781394 14.322426 13 C 3.587108 2.425899 1.438342 4.670017 12.104035 14 C 4.253404 3.346310 2.457387 3.772719 11.363282 15 C 4.231909 3.160735 2.842362 4.674778 12.092172 16 C 4.063121 3.654114 3.396056 5.639373 12.994748 17 C 4.651367 4.202184 4.342068 6.715084 13.843449 18 C 5.368930 4.391392 4.830894 6.964669 13.835100 19 C 5.450712 3.949011 4.421193 6.221373 13.019754 20 C 4.915585 3.296837 3.456065 5.081233 12.160573 21 C 5.696852 4.545128 3.752475 2.376732 9.923031 22 C 6.693231 5.793358 4.839768 1.340615 8.896309 23 C 8.458826 7.945147 6.817083 2.307937 7.765406 24 C 8.842590 7.973423 6.993917 1.340788 6.855672 25 C 10.263062 9.273010 8.353916 2.435302 5.386328 26 C 11.262447 10.426700 9.422548 3.711796 4.830815 27 C 12.581656 11.646713 10.692020 4.854125 3.507174 28 C 12.984124 11.836055 11.005013 5.055697 2.592704 29 C 12.135182 10.839557 10.111967 4.215279 3.509944 30 C 10.764614 9.521954 8.762912 2.831115 4.832038 31 C 14.388004 13.184842 12.386700 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336722 33 H 2.151163 3.232863 2.131864 6.597398 14.053044 34 H 3.898487 4.056440 3.536958 5.833452 13.212349 35 H 6.161029 5.274994 5.830967 7.906708 14.545873 36 H 6.191655 4.684782 4.159933 2.551961 9.716439 37 H 9.197741 8.855384 7.672376 3.343985 7.697712 38 H 11.109117 10.477027 9.380213 4.067026 5.632039 39 H 13.383732 12.546755 11.541523 5.818149 3.486450 40 H 12.633583 11.194108 10.576599 4.857567 3.490832 41 H 10.165395 8.786433 8.136820 2.471235 5.652848 42 H 4.211767 2.496039 2.050575 4.747327 11.942306 43 H 4.007749 3.240816 2.081294 4.604678 11.872330 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536597 1.564451 0.000000 16 C 3.998932 3.658286 3.533856 2.559416 1.397250 17 C 4.369637 4.596453 4.665968 3.833813 2.400972 18 C 4.742287 5.375310 5.054678 4.364682 2.801239 19 C 4.651594 5.278468 4.389609 3.848757 2.409381 20 C 4.246910 4.453493 3.136379 2.584444 1.395381 21 C 5.589888 4.605810 2.503589 1.474509 2.443134 22 C 6.769991 5.502081 3.565240 2.562794 3.642656 23 C 8.796499 7.193075 5.617196 4.730111 5.881596 24 C 8.970548 7.606012 5.668899 4.785321 5.794914 25 C 10.326596 9.031673 6.987867 6.152008 7.068641 26 C 11.434200 9.995097 8.077322 7.282132 8.289201 27 C 12.697281 11.320843 9.319100 8.542873 9.484399 28 C 12.957619 11.764521 9.603931 8.828162 9.624659 29 C 11.998295 10.965619 8.714053 7.929045 8.602729 30 C 10.657299 9.593662 7.375379 6.555653 7.269786 31 C 14.328655 13.173496 10.977361 10.222663 10.978290 32 H 1.081353 3.131539 4.445789 5.193247 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992169 34 H 4.196454 3.428356 3.760525 2.779421 2.176666 35 H 5.494876 6.313417 6.126339 5.450583 3.886404 36 H 5.851257 5.211023 2.922426 2.195211 2.681775 37 H 9.640936 7.926791 6.531054 5.679836 6.846635 38 H 11.406496 9.821379 8.092129 7.322865 8.433680 39 H 13.566693 12.104906 10.185241 9.430310 10.424316 40 H 12.390058 11.512388 9.189350 8.428309 8.968104 41 H 9.951841 9.053363 6.769309 5.947123 6.518597 42 H 3.747941 3.337553 1.087787 2.181463 2.842932 43 H 4.128328 2.789503 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576024 4.725036 5.027761 4.295602 3.008714 22 C 4.545791 5.741981 6.165773 5.536142 4.317948 23 C 6.511494 7.738617 8.340021 7.860835 6.699012 24 C 6.618782 7.744150 8.117994 7.472104 6.341959 25 C 7.927722 8.971368 9.227979 8.517943 7.456446 26 C 9.074227 10.162814 10.509650 9.854517 8.774644 27 C 10.300172 11.329940 11.588289 10.888411 9.860384 28 C 10.515802 11.440390 11.532788 10.750848 9.808173 29 C 9.551859 10.403680 10.384204 9.545601 8.654237 30 C 8.219926 9.124591 9.172350 8.355405 7.401280 31 C 11.876893 12.756436 12.788674 11.985790 11.092164 32 H 4.640217 4.713500 4.910135 4.908379 4.773793 33 H 4.002938 5.097158 6.033871 5.987220 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400647 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972039 4.904196 4.898646 3.934559 2.702865 37 H 7.373194 8.607102 9.286681 8.876016 7.729500 38 H 9.132981 10.292415 10.772424 10.196167 9.070981 39 H 11.197540 12.256439 12.572987 11.906934 10.862535 40 H 9.953286 10.702930 10.545672 9.652837 8.857238 41 H 7.525256 8.352805 8.289565 7.414312 6.509788 42 H 4.049012 5.000461 5.090788 4.175688 2.936388 43 H 4.385799 5.613219 6.100856 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017361 4.726796 3.020260 2.506568 1.401971 27 C 7.216053 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470856 5.547499 4.963374 3.756133 2.422470 30 C 5.105432 4.162891 3.787025 2.477020 1.402691 31 C 8.790546 7.742589 6.616550 5.692885 4.223534 32 H 6.501453 7.733806 9.821231 9.944519 11.277496 33 H 4.635416 5.285585 6.666394 7.256890 8.706711 34 H 3.894497 4.639284 6.312090 6.646736 8.019764 35 H 6.067697 7.171096 9.302620 9.049680 10.103826 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934251 38 H 6.195707 4.838893 2.719186 2.743832 2.166940 39 H 8.151406 6.875378 5.063055 4.654782 3.407539 40 H 6.956495 6.192483 5.909178 4.626395 3.408206 41 H 4.477774 3.773644 4.057911 2.666283 2.149701 42 H 2.690728 3.866109 6.056710 5.867444 7.059322 43 H 2.820216 3.519241 5.223532 5.417543 6.738215 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420413 13.664156 13.870038 12.863060 11.538409 33 H 9.557450 10.913764 11.474719 10.784902 9.411535 34 H 9.054541 10.335241 10.688804 9.836335 8.484085 35 H 11.390141 12.426259 12.313250 11.139757 9.978570 36 H 6.241293 7.313423 7.305263 6.220375 4.923233 37 H 2.887666 4.217662 5.257626 5.292795 4.303300 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225082 9.381027 9.523515 8.542070 7.259384 43 H 7.701667 8.964497 9.365202 8.597051 7.273630 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895955 4.163883 0.000000 34 H 12.076909 4.921634 3.519126 0.000000 35 H 13.528560 5.488205 6.994695 4.271827 0.000000 36 H 8.621900 6.661862 5.415044 4.527348 5.884892 37 H 6.589087 10.683060 7.294748 7.066492 10.235865 38 H 4.580394 12.427814 9.278511 8.987577 11.685058 39 H 2.670579 14.555075 11.632499 11.166610 13.417403 40 H 2.673300 13.200186 11.418767 10.337352 11.238890 41 H 4.597573 10.783634 8.981113 7.902386 9.074319 42 H 10.847443 4.590774 3.833081 4.505558 6.125111 43 H 10.742815 5.157643 2.779359 4.413971 7.179399 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589901 2.231008 0.000000 39 H 8.312696 4.667902 2.458134 0.000000 40 H 6.550920 6.316547 4.964169 4.306403 0.000000 41 H 4.122239 4.783356 4.303150 4.963180 2.484411 42 H 2.691284 7.031938 8.364480 10.294969 8.910073 43 H 3.393562 6.049989 7.616056 9.763007 9.160934 41 42 43 41 H 0.000000 42 H 6.560719 0.000000 43 H 6.801606 1.784663 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): 0.3397138 0.0578700 0.0550343 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 2815.7466316892 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017997704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.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= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3233 1781. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 2667 2485. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000644 -0.000000028 -0.000000179 2 9 -0.000000706 -0.000000221 0.000000276 3 9 -0.000000853 0.000000305 0.000000043 4 8 0.000000120 0.000000210 -0.000000156 5 1 0.000000200 0.000000007 -0.000000039 6 7 -0.000000389 0.000000874 -0.000000420 7 7 -0.000000720 0.000000828 -0.000000340 8 7 -0.000000348 0.000000763 -0.000000364 9 7 0.000000237 -0.000000144 -0.000000020 10 7 0.000000851 -0.000000983 0.000000386 11 6 -0.000000716 0.000000924 -0.000000337 12 6 -0.000000204 0.000000760 -0.000000427 13 6 -0.000000257 0.000000614 -0.000000289 14 6 -0.000000209 0.000000291 -0.000000070 15 6 -0.000000514 0.000000145 -0.000000008 16 6 -0.000000423 0.000000027 0.000000133 17 6 -0.000000720 -0.000000064 0.000000257 18 6 -0.000001058 -0.000000096 0.000000311 19 6 -0.000001087 -0.000000043 0.000000242 20 6 -0.000000837 0.000000110 0.000000070 21 6 -0.000000104 0.000000096 -0.000000031 22 6 0.000000210 0.000000009 -0.000000085 23 6 0.000000803 -0.000000275 -0.000000039 24 6 0.000000536 -0.000000216 0.000000058 25 6 0.000000611 -0.000000415 0.000000128 26 6 0.000000955 -0.000000503 0.000000101 27 6 0.000001014 -0.000000593 0.000000153 28 6 0.000000738 -0.000000706 0.000000263 29 6 0.000000386 -0.000000665 0.000000318 30 6 0.000000329 -0.000000469 0.000000217 31 6 0.000000806 -0.000000881 0.000000265 32 1 -0.000000955 0.000000982 -0.000000353 33 1 0.000000099 0.000000734 -0.000000452 34 1 -0.000000206 0.000000009 0.000000047 35 1 -0.000001259 -0.000000215 0.000000412 36 1 -0.000000335 0.000000073 0.000000020 37 1 0.000001087 -0.000000334 -0.000000042 38 1 0.000001198 -0.000000450 -0.000000028 39 1 0.000001296 -0.000000692 0.000000102 40 1 0.000000176 -0.000000705 0.000000362 41 1 0.000000072 -0.000000438 0.000000229 42 1 -0.000000459 0.000000661 -0.000000296 43 1 -0.000000011 0.000000714 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001296 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000021 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 64 Trust test= 0.00D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00037 0.00199 0.00568 0.00611 0.01059 Eigenvalues --- 0.01307 0.01348 0.01520 0.01579 0.01793 Eigenvalues --- 0.01825 0.01831 0.01913 0.02022 0.02049 Eigenvalues --- 0.02062 0.02075 0.02123 0.02128 0.02165 Eigenvalues --- 0.02166 0.02170 0.02195 0.02200 0.02293 Eigenvalues --- 0.02346 0.02376 0.02452 0.02465 0.02505 Eigenvalues --- 0.02561 0.03984 0.04659 0.05380 0.05519 Eigenvalues --- 0.05737 0.06191 0.06514 0.07295 0.07326 Eigenvalues --- 0.08123 0.08336 0.09260 0.12613 0.13195 Eigenvalues --- 0.14767 0.15659 0.15849 0.15861 0.15967 Eigenvalues --- 0.15997 0.16004 0.16010 0.16012 0.16142 Eigenvalues --- 0.16273 0.16436 0.19250 0.21140 0.22026 Eigenvalues --- 0.22951 0.22990 0.23413 0.23571 0.23757 Eigenvalues --- 0.23953 0.24407 0.24692 0.24899 0.24928 Eigenvalues --- 0.25042 0.25296 0.25793 0.25945 0.25968 Eigenvalues --- 0.26964 0.30278 0.32419 0.33467 0.34354 Eigenvalues --- 0.34427 0.34900 0.35067 0.35265 0.35297 Eigenvalues --- 0.35315 0.35387 0.35419 0.35613 0.35781 Eigenvalues --- 0.35945 0.36005 0.36366 0.37392 0.40126 Eigenvalues --- 0.40661 0.41291 0.41525 0.42058 0.42359 Eigenvalues --- 0.43228 0.43720 0.44943 0.45068 0.45457 Eigenvalues --- 0.45852 0.46501 0.46703 0.46866 0.48519 Eigenvalues --- 0.49220 0.51357 0.51835 0.52245 0.53205 Eigenvalues --- 0.53630 0.54087 0.54329 0.56452 0.57375 Eigenvalues --- 0.60242 0.66472 1.26197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.44628258D-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= 3.73870577D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 -0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 -0.00000 0.00000 0.00000 0.00000 2.53340 R14 2.53372 0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 -0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65013 -0.00000 0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 -0.00000 0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 -0.00000 0.00000 0.00000 0.00000 2.61898 R45 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 0.00000 0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 -0.00000 0.00000 0.00000 0.00000 1.78693 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 -0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 -0.00000 0.00000 0.00000 0.00000 2.12085 A12 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 -0.00000 0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 -0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90507 -0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 -0.00000 0.00000 -0.00000 -0.00000 1.95144 A26 1.86713 0.00000 0.00000 0.00001 0.00001 1.86713 A27 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A28 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A29 2.07149 -0.00000 0.00000 0.00000 0.00000 2.07149 A30 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A31 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A32 2.07156 -0.00000 0.00000 0.00000 0.00000 2.07156 A33 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A34 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A35 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A37 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 A38 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A39 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A40 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 A41 2.10255 -0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A43 2.22333 -0.00000 0.00000 -0.00000 -0.00000 2.22333 A44 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A45 2.01210 -0.00000 0.00000 0.00000 0.00000 2.01210 A46 1.96708 0.00000 0.00000 0.00000 0.00000 1.96708 A47 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 A48 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A49 1.94895 -0.00000 0.00000 -0.00000 -0.00000 1.94895 A50 2.10252 0.00000 0.00000 0.00000 0.00000 2.10253 A51 2.23157 0.00000 0.00000 -0.00000 -0.00000 2.23157 A52 2.00110 -0.00000 0.00000 0.00000 0.00000 2.00110 A53 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A54 2.18674 -0.00000 0.00000 -0.00000 -0.00000 2.18674 A55 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08168 -0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10471 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A59 2.10629 -0.00000 0.00000 -0.00000 -0.00000 2.10629 A60 2.07211 0.00000 0.00000 0.00000 0.00000 2.07211 A61 2.08825 0.00000 0.00000 -0.00000 -0.00000 2.08825 A62 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A64 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A65 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A68 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 -0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D2 3.07904 -0.00000 0.00000 -0.00000 -0.00000 3.07903 D3 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12417 0.00000 0.00000 -0.00000 -0.00000 3.12417 D5 -2.87971 -0.00000 0.00000 -0.00001 -0.00001 -2.87972 D6 -0.81821 -0.00000 0.00000 -0.00001 -0.00001 -0.81822 D7 1.28150 0.00000 0.00000 -0.00001 -0.00001 1.28149 D8 0.00389 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0.00000 0.01235 D27 -3.07622 0.00000 0.00000 0.00001 0.00001 -3.07621 D28 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D29 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D30 1.20772 -0.00000 0.00000 -0.00000 -0.00000 1.20772 D31 -0.88532 -0.00000 0.00000 0.00000 0.00000 -0.88532 D32 -2.94760 -0.00000 0.00000 -0.00000 -0.00000 -2.94760 D33 -2.99460 0.00000 0.00000 -0.00000 -0.00000 -2.99460 D34 1.19554 0.00000 0.00000 -0.00000 -0.00000 1.19554 D35 -0.86674 -0.00000 0.00000 -0.00000 -0.00000 -0.86674 D36 -0.89469 0.00000 0.00000 -0.00000 -0.00000 -0.89469 D37 -2.98774 0.00000 0.00000 -0.00000 -0.00000 -2.98774 D38 1.23317 -0.00000 0.00000 -0.00000 -0.00000 1.23317 D39 -0.08496 -0.00000 0.00000 -0.00001 -0.00001 -0.08497 D40 -3.11751 0.00000 0.00000 -0.00000 -0.00000 -3.11752 D41 1.93042 -0.00000 0.00000 -0.00001 -0.00001 1.93041 D42 -1.10213 -0.00000 0.00000 -0.00001 -0.00001 -1.10214 D43 -2.23833 -0.00000 0.00000 -0.00001 -0.00001 -2.23834 D44 1.01230 -0.00000 0.00000 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D63 -3.10546 0.00000 0.00000 -0.00000 -0.00000 -3.10546 D64 0.09118 -0.00000 0.00000 -0.00000 -0.00000 0.09118 D65 0.09010 -0.00000 0.00000 -0.00000 -0.00000 0.09010 D66 -2.99644 -0.00000 0.00000 -0.00000 -0.00000 -2.99645 D67 -0.03922 0.00000 0.00000 0.00000 0.00000 -0.03922 D68 3.04468 0.00000 0.00000 0.00000 0.00000 3.04468 D69 3.04017 0.00000 0.00000 0.00000 0.00000 3.04017 D70 -0.04410 -0.00000 0.00000 0.00000 0.00000 -0.04410 D71 0.07166 -0.00000 0.00000 -0.00001 -0.00001 0.07165 D72 -3.13024 -0.00000 0.00000 -0.00001 -0.00001 -3.13025 D73 -3.07123 0.00000 0.00000 0.00000 0.00000 -3.07123 D74 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D75 0.00763 0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13342 0.00000 0.00000 -0.00000 -0.00000 3.13342 D77 -3.11538 -0.00000 0.00000 0.00000 0.00000 -3.11537 D78 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D79 -2.98343 0.00000 0.00000 0.00003 0.00003 -2.98340 D80 0.15598 0.00000 0.00000 0.00003 0.00003 0.15601 D81 0.17476 0.00000 0.00000 0.00003 0.00003 0.17479 D82 -2.96902 -0.00000 0.00000 0.00003 0.00003 -2.96899 D83 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D84 0.01647 -0.00000 0.00000 0.00000 0.00000 0.01647 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12294 0.00000 0.00000 0.00000 0.00000 -3.12293 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D89 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00514 D90 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D91 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D92 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D93 3.12665 -0.00000 0.00000 -0.00000 -0.00000 3.12665 D94 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D95 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 0.00000 0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.186848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184286 5.327272 7.763832 2 9 0 -0.091021 7.405856 1.286534 3 9 0 2.995524 10.136964 4.854869 4 8 0 2.694531 5.903341 5.077578 5 1 0 1.744027 5.734030 5.026042 6 7 0 4.827410 6.201745 1.542035 7 7 0 4.811183 8.212064 2.581794 8 7 0 4.680974 7.209796 3.479023 9 7 0 1.876898 7.709045 8.781206 10 7 0 -0.081228 9.166741 15.977948 11 6 0 4.898799 7.555531 1.439870 12 6 0 4.681034 6.023324 2.841312 13 6 0 4.408443 7.491504 4.862928 14 6 0 2.904451 7.296054 5.174687 15 6 0 2.055706 8.087007 4.125150 16 6 0 1.302616 7.385021 3.180491 17 6 0 0.628584 8.093676 2.194361 18 6 0 0.631439 9.492797 2.165006 19 6 0 1.414037 10.162244 3.082668 20 6 0 2.129845 9.476746 4.024073 21 6 0 2.547294 7.824950 6.503930 22 6 0 2.193372 7.100952 7.629114 23 6 0 1.759425 5.486597 9.392355 24 6 0 1.643061 6.831175 9.767297 25 6 0 1.278260 7.310260 11.107856 26 6 0 1.209706 6.440076 12.204945 27 6 0 0.859474 6.913501 13.460359 28 6 0 0.573999 8.275057 13.633233 29 6 0 0.643982 9.155315 12.543761 30 6 0 0.994637 8.671400 11.293320 31 6 0 0.212743 8.767190 14.926267 32 1 0 5.026508 8.072725 0.498846 33 1 0 4.572956 5.083876 3.362234 34 1 0 1.278177 6.302164 3.151673 35 1 0 -0.021699 10.001329 1.456087 36 1 0 2.557229 8.902124 6.630342 37 1 0 1.596428 4.609769 10.005161 38 1 0 1.441283 5.386075 12.090997 39 1 0 0.809368 6.238525 14.308301 40 1 0 0.422294 10.208167 12.684348 41 1 0 1.051710 9.341830 10.442563 42 1 0 4.706658 8.519528 5.056616 43 1 0 4.980596 6.812659 5.499986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173069 0.000000 3 F 5.679200 5.451488 0.000000 4 O 2.794310 4.938509 4.250149 0.000000 5 H 2.802637 4.488465 4.580542 0.966840 0.000000 6 N 6.816272 5.070120 5.460460 4.139841 4.675929 7 N 6.486612 5.134128 3.488371 4.004917 4.639230 8 N 5.304427 5.255224 3.647192 2.864989 3.632742 9 N 2.608137 7.754659 4.749972 4.200708 4.244949 10 N 9.345896 14.796569 11.581478 11.712075 11.621502 11 C 7.233686 4.994419 4.684920 4.563053 5.111857 12 C 5.563223 5.205885 4.880306 2.993573 3.671887 13 C 4.248060 5.748313 2.999144 2.346451 3.196003 14 C 3.331428 4.909444 2.860306 1.411788 1.951562 15 C 4.568663 3.623553 2.370247 2.466499 2.538750 16 C 5.100852 2.351538 3.639048 2.780602 2.515288 17 C 6.410321 1.347248 4.105574 4.168771 3.851047 18 C 7.149111 2.376759 3.638572 5.061978 4.853010 19 C 6.773739 3.617869 2.375381 4.874176 4.847131 20 C 5.586313 4.088393 1.369492 3.768020 3.893677 21 C 2.820908 5.861532 2.875016 2.397653 2.683530 22 C 1.778812 6.748314 4.190138 2.862825 2.974285 23 C 1.690555 8.532997 6.613821 4.434568 4.373345 24 C 2.562912 8.675289 6.073660 4.894888 4.867589 25 C 3.991945 9.916776 7.073832 6.352126 6.299992 26 C 4.680985 11.037948 8.419010 7.300147 7.233301 27 C 6.059840 12.220796 9.434399 8.640536 8.562201 28 C 6.762567 12.395109 9.294630 9.128029 9.050387 29 C 6.314599 11.416041 8.100151 8.397855 8.332550 30 C 5.005571 10.144753 6.899643 7.013362 6.961932 31 C 8.186605 13.710865 10.538179 10.552610 10.467060 32 H 8.270173 5.220561 5.230766 5.577556 6.061326 33 H 5.013886 5.608279 5.499996 2.672529 3.345714 34 H 4.800360 2.563510 4.533855 2.423681 2.013219 35 H 8.154804 2.601929 4.546840 6.106277 5.837141 36 H 3.768746 6.148848 2.206635 3.379738 3.643061 37 H 2.425684 9.310211 7.683284 5.211548 5.106601 38 H 4.390884 11.097922 8.794780 7.143265 7.079994 39 H 6.749138 13.104953 10.456791 9.427218 9.342828 40 H 7.151169 11.748472 8.241803 9.030921 8.967414 41 H 4.957318 9.427974 5.969336 6.580663 6.544786 42 H 4.886909 6.202540 2.363214 3.300534 4.066585 43 H 3.892393 6.620147 3.925263 2.496273 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961349 6.877192 6.018741 0.000000 10 N 15.533239 14.293497 13.517816 7.599489 0.000000 11 C 1.359512 1.320115 2.079693 7.940445 15.451615 12 C 1.319613 2.207911 1.346993 6.781385 14.322410 13 C 3.587108 2.425898 1.438342 4.670005 12.104017 14 C 4.253404 3.346312 2.457388 3.772718 11.363283 15 C 4.231907 3.160735 2.842360 4.674793 12.092194 16 C 4.063109 3.654105 3.396046 5.639397 12.994786 17 C 4.651352 4.202173 4.342058 6.715114 13.843503 18 C 5.368919 4.391384 4.830887 6.964699 13.835157 19 C 5.450709 3.949011 4.421191 6.221395 13.019796 20 C 4.915588 3.296842 3.456067 5.081246 12.160595 21 C 5.696852 4.545130 3.752475 2.376732 9.923032 22 C 6.693225 5.793354 4.839759 1.340615 8.896310 23 C 8.458811 7.945134 6.817064 2.307938 7.765404 24 C 8.842579 7.973413 6.993902 1.340788 6.855671 25 C 10.263051 9.273001 8.353901 2.435303 5.386328 26 C 11.262425 10.426678 9.422520 3.711794 4.830815 27 C 12.581636 11.646693 10.691993 4.854123 3.507174 28 C 12.984113 11.836047 11.004999 5.055697 2.592704 29 C 12.135181 10.839561 10.111965 4.215282 3.509943 30 C 10.764614 9.521959 8.762911 2.831118 4.832038 31 C 14.387993 13.184834 12.386685 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336721 33 H 2.151163 3.232863 2.131864 6.597386 14.053024 34 H 3.898470 4.056429 3.536945 5.833474 13.212385 35 H 6.161014 5.274983 5.830957 7.906744 14.545946 36 H 6.191659 4.684788 4.159938 2.551960 9.716440 37 H 9.197724 8.855369 7.672356 3.343985 7.697708 38 H 11.109085 10.476994 9.380174 4.067021 5.632039 39 H 13.383706 12.546728 11.541490 5.818147 3.486450 40 H 12.633590 11.194122 10.576606 4.857571 3.490832 41 H 10.165404 8.786450 8.136831 2.471240 5.652848 42 H 4.211767 2.496038 2.050575 4.747315 11.942288 43 H 4.007750 3.240815 2.081294 4.604656 11.872298 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577622 2.536595 1.564450 0.000000 16 C 3.998921 3.658274 3.533850 2.559416 1.397250 17 C 4.369622 4.596440 4.665962 3.833812 2.400972 18 C 4.742276 5.375300 5.054673 4.364681 2.801240 19 C 4.651593 5.278464 4.389607 3.848756 2.409381 20 C 4.246914 4.453495 3.136379 2.584443 1.395381 21 C 5.589890 4.605809 2.503587 1.474509 2.443139 22 C 6.769987 5.502072 3.565229 2.562793 3.642667 23 C 8.796487 7.193055 5.617175 4.730110 5.881613 24 C 8.970539 7.605997 5.668881 4.785320 5.794931 25 C 10.326588 9.031658 6.987848 6.152007 7.068660 26 C 11.434181 9.995070 8.077291 7.282127 8.289221 27 C 12.697264 11.320817 9.319071 8.542870 9.484420 28 C 12.957612 11.764506 9.603913 8.828162 9.624680 29 C 11.998299 10.965614 8.714048 7.929049 8.602747 30 C 10.657304 9.593658 7.375375 6.555656 7.269804 31 C 14.328648 13.173480 10.977343 10.222663 10.978311 32 H 1.081353 3.131539 4.445789 5.193249 4.687851 33 H 3.148132 1.079632 2.841799 3.310986 3.992166 34 H 4.196440 3.428340 3.760517 2.779419 2.176665 35 H 5.494861 6.313404 6.126333 5.450583 3.886404 36 H 5.851262 5.211026 2.922430 2.195212 2.681778 37 H 9.640922 7.926769 6.531032 5.679835 6.846652 38 H 11.406466 9.821342 8.092085 7.322856 8.433698 39 H 13.566668 12.104874 10.185204 9.430305 10.424338 40 H 12.390071 11.512390 9.189355 8.428315 8.968123 41 H 9.951856 9.053369 6.769319 5.947131 6.518612 42 H 3.747941 3.337553 1.087787 2.181463 2.842930 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434011 1.399432 0.000000 19 C 2.781178 2.384324 1.379392 0.000000 20 C 2.402343 2.741262 2.387804 1.366943 0.000000 21 C 3.576032 4.725044 5.027770 4.295608 3.008718 22 C 4.545810 5.742004 6.165795 5.536158 4.317957 23 C 6.511524 7.738655 8.340058 7.860860 6.699026 24 C 6.618811 7.744187 8.118032 7.472131 6.341974 25 C 7.927755 8.971411 9.228023 8.517975 7.456463 26 C 9.074267 10.162868 10.509703 9.854553 8.774661 27 C 10.300213 11.329997 11.588346 10.888450 9.860403 28 C 10.515838 11.440440 11.532840 10.750886 9.808193 29 C 9.551888 10.403720 10.384248 9.545636 8.654258 30 C 8.219952 9.124627 9.172389 8.355436 7.401299 31 C 11.876930 12.756488 12.788729 11.985830 11.092186 32 H 4.640208 4.713485 4.910124 4.908378 4.773799 33 H 4.002927 5.097146 6.033862 5.987216 5.069924 34 H 1.083516 2.132589 3.401753 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972043 4.904201 4.898652 3.934563 2.702866 37 H 7.373226 8.607144 9.286721 8.876043 7.729515 38 H 9.133024 10.292472 10.772479 10.196201 9.070996 39 H 11.197585 12.256501 12.573049 11.906974 10.862554 40 H 9.953311 10.702964 10.545712 9.652870 8.857260 41 H 7.525274 8.352829 8.289594 7.414338 6.509807 42 H 4.049006 5.000454 5.090782 4.175684 2.936388 43 H 4.385794 5.613214 6.100852 5.457425 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429706 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017357 4.726794 3.020261 2.506567 1.401971 27 C 7.216050 5.984800 4.403932 3.776174 2.422203 28 C 7.411036 6.328533 5.212081 4.262997 2.793625 29 C 6.470860 5.547501 4.963372 3.756133 2.422469 30 C 5.105436 4.162893 3.787023 2.477020 1.402691 31 C 8.790547 7.742589 6.616548 5.692885 4.223533 32 H 6.501455 7.733804 9.821221 9.944514 11.277492 33 H 4.635412 5.285573 6.666371 7.256871 8.706692 34 H 3.894503 4.639302 6.312120 6.646764 8.019795 35 H 6.067707 7.171122 9.302664 9.049725 10.103881 36 H 1.084611 2.091448 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234591 2.934249 38 H 6.195700 4.838888 2.719189 2.743831 2.166940 39 H 8.151402 6.875376 5.063056 4.654782 3.407539 40 H 6.956501 6.192486 5.909176 4.626395 3.408206 41 H 4.477782 3.773648 4.057908 2.666284 2.149701 42 H 2.690726 3.866098 6.056689 5.867425 7.059303 43 H 2.820212 3.519221 5.223497 5.417511 6.738183 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420397 13.664142 13.870035 12.863068 11.538417 33 H 9.557420 10.913735 11.474699 10.784892 9.411526 34 H 9.054580 10.335281 10.688838 9.836360 8.484108 35 H 11.390207 12.426331 12.313316 11.139811 9.978617 36 H 6.241289 7.313420 7.305264 6.220381 4.923239 37 H 2.887668 4.217662 5.257623 5.292790 4.303296 38 H 1.085141 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225047 9.380994 9.523497 8.542067 7.259383 43 H 7.701617 8.964449 9.365170 8.597036 7.273617 31 32 33 34 35 31 C 0.000000 32 H 15.225147 0.000000 33 H 12.895935 4.163882 0.000000 34 H 12.076944 4.921622 3.519109 0.000000 35 H 13.528630 5.488189 6.994684 4.271828 0.000000 36 H 8.621902 6.661868 5.415045 4.527350 5.884900 37 H 6.589084 10.683049 7.294723 7.066525 10.235913 38 H 4.580394 12.427787 9.278470 8.987621 11.685127 39 H 2.670579 14.555055 11.632464 11.166655 13.417481 40 H 2.673299 13.200202 11.418763 10.337373 11.238939 41 H 4.597573 10.783652 8.981114 7.902400 9.074354 42 H 10.847425 4.590774 3.833081 4.505551 6.125104 43 H 10.742783 5.157642 2.779361 4.413964 7.179394 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589892 2.231016 0.000000 39 H 8.312691 4.667904 2.458135 0.000000 40 H 6.550929 6.316541 4.964169 4.306403 0.000000 41 H 4.122251 4.783350 4.303149 4.963181 2.484412 42 H 2.691290 7.031916 8.364432 10.294927 8.910082 43 H 3.393564 6.049952 7.615990 9.762950 9.160930 41 42 43 41 H 0.000000 42 H 6.560735 0.000000 43 H 6.801611 1.784663 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): 0.3397154 0.0578699 0.0550341 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 2815.7462916795 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7014597255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000038 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2817 1303. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3318 2654. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000616 -0.000000064 -0.000000074 2 9 -0.000000700 -0.000000223 0.000000297 3 9 -0.000000827 0.000000296 0.000000026 4 8 0.000000108 0.000000212 -0.000000149 5 1 0.000000185 0.000000005 -0.000000058 6 7 -0.000000412 0.000000900 -0.000000442 7 7 -0.000000691 0.000000822 -0.000000325 8 7 -0.000000437 0.000000744 -0.000000352 9 7 0.000000195 -0.000000179 0.000000086 10 7 0.000000840 -0.000000976 0.000000392 11 6 -0.000000717 0.000000904 -0.000000390 12 6 -0.000000137 0.000000787 -0.000000398 13 6 -0.000000279 0.000000608 -0.000000291 14 6 -0.000000084 0.000000244 -0.000000145 15 6 -0.000000445 0.000000083 0.000000119 16 6 -0.000000468 -0.000000008 0.000000066 17 6 -0.000000760 -0.000000149 0.000000197 18 6 -0.000001057 -0.000000095 0.000000298 19 6 -0.000001083 0.000000097 0.000000240 20 6 -0.000000817 0.000000175 0.000000102 21 6 -0.000000109 0.000000121 -0.000000091 22 6 0.000000194 -0.000000067 0.000000050 23 6 0.000000812 -0.000000161 -0.000000075 24 6 0.000000570 -0.000000311 0.000000043 25 6 0.000000622 -0.000000425 0.000000076 26 6 0.000000980 -0.000000489 0.000000017 27 6 0.000001026 -0.000000671 0.000000136 28 6 0.000000738 -0.000000717 0.000000240 29 6 0.000000397 -0.000000607 0.000000261 30 6 0.000000348 -0.000000530 0.000000197 31 6 0.000000787 -0.000000852 0.000000349 32 1 -0.000000967 0.000000985 -0.000000355 33 1 0.000000091 0.000000737 -0.000000443 34 1 -0.000000218 -0.000000018 0.000000057 35 1 -0.000001287 -0.000000214 0.000000424 36 1 -0.000000330 0.000000136 0.000000011 37 1 0.000001081 -0.000000256 -0.000000125 38 1 0.000001170 -0.000000415 -0.000000007 39 1 0.000001281 -0.000000695 0.000000111 40 1 0.000000169 -0.000000691 0.000000370 41 1 0.000000069 -0.000000436 0.000000247 42 1 -0.000000444 0.000000683 -0.000000291 43 1 -0.000000011 0.000000712 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000020 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 65 DE= 4.41D-11 DEPred=-4.19D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00032 0.00253 0.00566 0.00612 0.01061 Eigenvalues --- 0.01289 0.01328 0.01521 0.01579 0.01794 Eigenvalues --- 0.01825 0.01834 0.01903 0.02022 0.02052 Eigenvalues --- 0.02062 0.02078 0.02123 0.02128 0.02164 Eigenvalues --- 0.02166 0.02170 0.02195 0.02200 0.02291 Eigenvalues --- 0.02351 0.02376 0.02451 0.02464 0.02510 Eigenvalues --- 0.02562 0.03996 0.04662 0.05363 0.05523 Eigenvalues --- 0.05738 0.06221 0.06526 0.07188 0.07333 Eigenvalues --- 0.08123 0.08335 0.09252 0.12653 0.13211 Eigenvalues --- 0.14892 0.15615 0.15843 0.15854 0.15967 Eigenvalues --- 0.15998 0.16004 0.16010 0.16012 0.16139 Eigenvalues --- 0.16269 0.16436 0.19095 0.21052 0.22028 Eigenvalues --- 0.22984 0.22997 0.23411 0.23601 0.23756 Eigenvalues --- 0.23948 0.24401 0.24700 0.24887 0.24934 Eigenvalues --- 0.25041 0.25297 0.25795 0.25961 0.25970 Eigenvalues --- 0.26940 0.30294 0.32441 0.33468 0.34345 Eigenvalues --- 0.34423 0.34902 0.35066 0.35267 0.35297 Eigenvalues --- 0.35317 0.35386 0.35421 0.35614 0.35779 Eigenvalues --- 0.35947 0.36006 0.36369 0.37363 0.40110 Eigenvalues --- 0.40692 0.41281 0.41548 0.42057 0.42358 Eigenvalues --- 0.43334 0.43759 0.44945 0.45082 0.45465 Eigenvalues --- 0.45831 0.46505 0.46716 0.46866 0.48475 Eigenvalues --- 0.49221 0.51356 0.51847 0.52253 0.53179 Eigenvalues --- 0.53714 0.54068 0.54456 0.56443 0.57441 Eigenvalues --- 0.60247 0.66518 1.26229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.59992009D-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= 3.23559260D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53340 0.00000 0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 -0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R32 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R33 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 -0.00000 0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 -0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 -0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 -0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R39 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 0.00000 0.00000 -0.00000 -0.00000 2.05025 R42 2.65013 0.00000 0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 0.00000 0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 -0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A3 1.78693 0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91656 -0.00000 0.00000 0.00000 0.00000 1.91656 A6 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A7 2.24983 0.00000 0.00000 -0.00000 -0.00000 2.24983 A8 1.95651 -0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 -0.00000 0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 A12 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 -0.00000 0.00000 -0.00000 -0.00000 1.93163 A16 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 0.00000 0.00000 -0.00000 -0.00000 1.91777 A18 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A19 1.88893 0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 0.00000 0.00000 0.00000 0.00000 1.82875 A22 1.95189 -0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A24 1.90507 0.00000 0.00000 0.00000 0.00000 1.90507 A25 1.95144 0.00000 0.00000 0.00000 0.00000 1.95144 A26 1.86713 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.01210 A46 1.96708 0.00000 0.00000 -0.00000 -0.00000 1.96708 A47 2.19504 -0.00000 0.00000 0.00000 0.00000 2.19504 A48 2.11970 0.00000 0.00000 0.00000 0.00000 2.11970 A49 1.94895 0.00000 0.00000 0.00000 0.00000 1.94895 A50 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10252 A51 2.23157 -0.00000 0.00000 0.00000 0.00000 2.23157 A52 2.00110 0.00000 0.00000 -0.00000 -0.00000 2.00110 A53 2.09524 -0.00000 0.00000 -0.00000 -0.00000 2.09524 A54 2.18674 0.00000 0.00000 0.00000 0.00000 2.18674 A55 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08168 0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10471 0.00000 0.00000 0.00000 0.00000 2.10471 A59 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A60 2.07211 -0.00000 0.00000 -0.00000 -0.00000 2.07211 A61 2.08825 -0.00000 0.00000 0.00000 0.00000 2.08825 A62 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A63 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A64 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A65 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A66 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A67 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A68 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A69 2.10295 0.00000 0.00000 -0.00000 -0.00000 2.10295 A70 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A72 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00679 D2 3.07903 0.00000 0.00000 0.00000 0.00000 3.07904 D3 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D4 3.12417 -0.00000 0.00000 0.00000 0.00000 3.12418 D5 -2.87972 0.00000 0.00000 0.00001 0.00001 -2.87971 D6 -0.81822 0.00000 0.00000 0.00001 0.00001 -0.81821 D7 1.28149 -0.00000 0.00000 0.00001 0.00001 1.28150 D8 0.00389 -0.00000 0.00000 -0.00000 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0.01234 D27 -3.07621 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D28 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D29 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D30 1.20772 0.00000 0.00000 0.00000 0.00000 1.20772 D31 -0.88532 0.00000 0.00000 -0.00000 -0.00000 -0.88532 D32 -2.94760 0.00000 0.00000 0.00000 0.00000 -2.94760 D33 -2.99460 -0.00000 0.00000 0.00000 0.00000 -2.99460 D34 1.19554 -0.00000 0.00000 -0.00000 -0.00000 1.19554 D35 -0.86674 0.00000 0.00000 0.00000 0.00000 -0.86674 D36 -0.89469 -0.00000 0.00000 0.00000 0.00000 -0.89469 D37 -2.98774 -0.00000 0.00000 0.00000 0.00000 -2.98774 D38 1.23317 0.00000 0.00000 0.00000 0.00000 1.23317 D39 -0.08497 0.00000 0.00000 0.00000 0.00000 -0.08496 D40 -3.11752 -0.00000 0.00000 0.00000 0.00000 -3.11752 D41 1.93041 0.00000 0.00000 0.00001 0.00001 1.93042 D42 -1.10214 0.00000 0.00000 0.00000 0.00000 -1.10213 D43 -2.23834 0.00000 0.00000 0.00001 0.00001 -2.23834 D44 1.01229 0.00000 0.00000 0.00000 0.00000 1.01229 D45 0.13010 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0.00000 0.00000 0.00000 -3.10546 D64 0.09118 0.00000 0.00000 0.00000 0.00000 0.09118 D65 0.09010 0.00000 0.00000 0.00000 0.00000 0.09010 D66 -2.99645 0.00000 0.00000 0.00000 0.00000 -2.99644 D67 -0.03922 -0.00000 0.00000 -0.00000 -0.00000 -0.03922 D68 3.04468 -0.00000 0.00000 -0.00000 -0.00000 3.04468 D69 3.04017 -0.00000 0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 -0.00000 0.00000 -0.00000 -0.00000 -0.04410 D71 0.07165 0.00000 0.00000 0.00000 0.00000 0.07166 D72 -3.13025 0.00000 0.00000 0.00001 0.00001 -3.13024 D73 -3.07123 -0.00000 0.00000 -0.00000 -0.00000 -3.07123 D74 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00763 D76 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13342 D77 -3.11537 0.00000 0.00000 -0.00000 -0.00000 -3.11538 D78 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D79 -2.98340 -0.00000 0.00000 -0.00004 -0.00004 -2.98344 D80 0.15601 -0.00000 0.00000 -0.00004 -0.00004 0.15597 D81 0.17479 -0.00000 0.00000 -0.00004 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-3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D106 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.728129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184303 5.327270 7.763834 2 9 0 -0.091049 7.405833 1.286573 3 9 0 2.995527 10.136962 4.854864 4 8 0 2.694562 5.903337 5.077581 5 1 0 1.744059 5.734019 5.026045 6 7 0 4.827410 6.201759 1.542021 7 7 0 4.811174 8.212078 2.581780 8 7 0 4.680981 7.209809 3.479010 9 7 0 1.876912 7.709042 8.781206 10 7 0 -0.081249 9.166752 15.977935 11 6 0 4.898786 7.555546 1.439855 12 6 0 4.681048 6.023337 2.841299 13 6 0 4.408460 7.491514 4.862919 14 6 0 2.904472 7.296052 5.174689 15 6 0 2.055711 8.086999 4.125160 16 6 0 1.302612 7.385008 3.180511 17 6 0 0.628564 8.093658 2.194389 18 6 0 0.631410 9.492779 2.165035 19 6 0 1.414016 10.162232 3.082685 20 6 0 2.129841 9.476739 4.024081 21 6 0 2.547318 7.824947 6.503932 22 6 0 2.193392 7.100949 7.629116 23 6 0 1.759431 5.486595 9.392354 24 6 0 1.643067 6.831173 9.767296 25 6 0 1.278259 7.310260 11.107853 26 6 0 1.209647 6.440069 12.204932 27 6 0 0.859410 6.913496 13.460343 28 6 0 0.573988 8.275062 13.633224 29 6 0 0.644027 9.155327 12.543762 30 6 0 0.994687 8.671410 11.293323 31 6 0 0.212727 8.767199 14.926257 32 1 0 5.026481 8.072741 0.498831 33 1 0 4.572982 5.083887 3.362222 34 1 0 1.278179 6.302151 3.151694 35 1 0 -0.021744 10.001307 1.456126 36 1 0 2.557253 8.902121 6.630345 37 1 0 1.596431 4.609767 10.005158 38 1 0 1.441180 5.386059 12.090979 39 1 0 0.809259 6.238514 14.308278 40 1 0 0.422379 10.208187 12.684353 41 1 0 1.051803 9.341844 10.442574 42 1 0 4.706669 8.519540 5.056604 43 1 0 4.980623 6.812672 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173044 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802632 4.488456 4.580543 0.966840 0.000000 6 N 6.816282 5.070137 5.460453 4.139841 4.675923 7 N 6.486621 5.134139 3.488361 4.004916 4.639224 8 N 5.304439 5.255234 3.647184 2.864989 3.632738 9 N 2.608136 7.754633 4.749974 4.200709 4.244950 10 N 9.345898 14.796522 11.581475 11.712076 11.621502 11 C 7.233695 4.994433 4.684911 4.563052 5.111850 12 C 5.563236 5.205898 4.880300 2.993574 3.671882 13 C 4.248075 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568653 3.623553 2.370247 2.466499 2.538746 16 C 5.100834 2.351538 3.639048 2.780602 2.515280 17 C 6.410300 1.347248 4.105573 4.168771 3.851039 18 C 7.149091 2.376759 3.638572 5.061978 4.853004 19 C 6.773725 3.617869 2.375381 4.874177 4.847127 20 C 5.586306 4.088393 1.369492 3.768020 3.893675 21 C 2.820908 5.861525 2.875018 2.397654 2.683534 22 C 1.778811 6.748295 4.190139 2.862827 2.974286 23 C 1.690555 8.532962 6.613823 4.434569 4.373341 24 C 2.562913 8.675256 6.073663 4.894890 4.867587 25 C 3.991945 9.916737 7.073833 6.352127 6.299991 26 C 4.680985 11.037893 8.419019 7.300149 7.233292 27 C 6.059841 12.220739 9.434405 8.640538 8.562194 28 C 6.762569 12.395065 9.294629 9.128030 9.050387 29 C 6.314601 11.416014 8.100142 8.397856 8.332556 30 C 5.005572 10.144731 6.899635 7.013362 6.961939 31 C 8.186606 13.710820 10.538177 10.552612 10.467060 32 H 8.270179 5.220576 5.230756 5.577555 6.061319 33 H 5.013902 5.608292 5.499991 2.672530 3.345711 34 H 4.800343 2.563509 4.533856 2.423682 2.013209 35 H 8.154781 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148844 2.206638 3.379739 3.643066 37 H 2.425683 9.310172 7.683286 5.211547 5.106594 38 H 4.390885 11.097856 8.794796 7.143269 7.079979 39 H 6.749138 13.104885 10.456802 9.427220 9.342817 40 H 7.151170 11.748455 8.241788 9.030921 8.967425 41 H 4.957319 9.427969 5.969319 6.580664 6.544800 42 H 4.886922 6.202546 2.363209 3.300534 4.066585 43 H 3.892416 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877196 6.018747 0.000000 10 N 15.533246 14.293501 13.517825 7.599489 0.000000 11 C 1.359511 1.320115 2.079694 7.940448 15.451618 12 C 1.319613 2.207911 1.346993 6.781392 14.322421 13 C 3.587108 2.425899 1.438342 4.670014 12.104029 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231909 3.160735 2.842361 4.674782 12.092177 16 C 4.063118 3.654111 3.396053 5.639379 12.994758 17 C 4.651363 4.202181 4.342065 6.715092 13.843464 18 C 5.368927 4.391389 4.830892 6.964677 13.835115 19 C 5.450712 3.949012 4.421193 6.221379 13.019764 20 C 4.915587 3.296838 3.456066 5.081236 12.160578 21 C 5.696852 4.545128 3.752475 2.376732 9.923031 22 C 6.693230 5.793357 4.839766 1.340615 8.896309 23 C 8.458823 7.945144 6.817078 2.307937 7.765407 24 C 8.842588 7.973421 6.993914 1.340788 6.855672 25 C 10.263059 9.273008 8.353912 2.435302 5.386328 26 C 11.262445 10.426699 9.422546 3.711796 4.830815 27 C 12.581653 11.646711 10.692017 4.854125 3.507174 28 C 12.984120 11.836052 11.005009 5.055697 2.592704 29 C 12.135179 10.839553 10.111961 4.215278 3.509944 30 C 10.764610 9.521951 8.762907 2.831114 4.832038 31 C 14.388000 13.184839 12.386695 6.453747 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336721 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898482 4.056436 3.536954 5.833458 13.212360 35 H 6.161026 5.274991 5.830965 7.906717 14.545892 36 H 6.191656 4.684783 4.159934 2.551961 9.716438 37 H 9.197736 8.855380 7.672371 3.343985 7.697714 38 H 11.109115 10.477028 9.380213 4.067028 5.632039 39 H 13.383730 12.546754 11.541521 5.818150 3.486450 40 H 12.633580 11.194104 10.576592 4.857566 3.490832 41 H 10.165392 8.786428 8.136813 2.471233 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942299 43 H 4.007749 3.240816 2.081294 4.604672 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369633 4.596450 4.665967 3.833813 2.400972 18 C 4.742284 5.375308 5.054676 4.364681 2.801239 19 C 4.651594 5.278468 4.389609 3.848757 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796496 7.193070 5.617191 4.730111 5.881600 24 C 8.970546 7.606008 5.668895 4.785321 5.794918 25 C 10.326594 9.031669 6.987862 6.152008 7.068646 26 C 11.434199 9.995094 8.077320 7.282132 8.289205 27 C 12.697280 11.320839 9.319097 8.542874 9.484403 28 C 12.957617 11.764517 9.603926 8.828161 9.624664 29 C 11.998292 10.965614 8.714045 7.929045 8.602734 30 C 10.657297 9.593657 7.375372 6.555652 7.269792 31 C 14.328652 13.173491 10.977355 10.222663 10.978295 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992169 34 H 4.196449 3.428352 3.760523 2.779420 2.176666 35 H 5.494873 6.313414 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922426 2.195211 2.681776 37 H 9.640932 7.926785 6.531049 5.679835 6.846639 38 H 11.406496 9.821377 8.092129 7.322866 8.433683 39 H 13.566691 12.104903 10.185238 9.430311 10.424320 40 H 12.390055 11.512382 9.189342 8.428308 8.968111 41 H 9.951838 9.053358 6.769300 5.947122 6.518603 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545796 5.741987 6.165779 5.536146 4.317950 23 C 6.511501 7.738626 8.340029 7.860840 6.699015 24 C 6.618790 7.744159 8.118003 7.472111 6.341963 25 C 7.927731 8.971379 9.227990 8.517951 7.456450 26 C 9.074234 10.162823 10.509659 9.854524 8.774648 27 C 10.300179 11.329951 11.588300 10.888418 9.860388 28 C 10.515812 11.440403 11.532801 10.750857 9.808177 29 C 9.551870 10.403696 10.384219 9.545612 8.654242 30 C 8.219937 9.124606 9.172365 8.355415 7.401285 31 C 11.876903 12.756450 12.788688 11.985800 11.092169 32 H 4.640214 4.713495 4.910132 4.908379 4.773795 33 H 4.002936 5.097156 6.033870 5.987220 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400647 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904198 4.898648 3.934560 2.702865 37 H 7.373201 8.607112 9.286690 8.876022 7.729504 38 H 9.132986 10.292421 10.772431 10.196172 9.070985 39 H 11.197546 12.256448 12.572997 11.906940 10.862539 40 H 9.953299 10.702948 10.545690 9.652848 8.857243 41 H 7.525268 8.352822 8.289582 7.414323 6.509793 42 H 4.049010 5.000459 5.090786 4.175687 2.936388 43 H 4.385797 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017362 4.726796 3.020260 2.506568 1.401971 27 C 7.216053 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212083 4.262997 2.793626 29 C 6.470855 5.547499 4.963375 3.756133 2.422470 30 C 5.105431 4.162890 3.787026 2.477020 1.402691 31 C 8.790546 7.742589 6.616550 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285582 6.666388 7.256885 8.706706 34 H 3.894499 4.639289 6.312097 6.646743 8.019772 35 H 6.067699 7.171103 9.302630 9.049691 10.103840 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934251 38 H 6.195709 4.838894 2.719186 2.743832 2.166940 39 H 8.151407 6.875378 5.063055 4.654782 3.407539 40 H 6.956493 6.192482 5.909179 4.626395 3.408206 41 H 4.477772 3.773643 4.057912 2.666283 2.149701 42 H 2.690727 3.866106 6.056706 5.867440 7.059317 43 H 2.820215 3.519236 5.223524 5.417535 6.738207 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420412 13.664155 13.870037 12.863058 11.538407 33 H 9.557446 10.913759 11.474713 10.784896 9.411529 34 H 9.054547 10.335248 10.688814 9.836346 8.484096 35 H 11.390153 12.426273 12.313267 11.139776 9.978588 36 H 6.241294 7.313424 7.305262 6.220373 4.923231 37 H 2.887665 4.217662 5.257627 5.292797 4.303302 38 H 1.085140 2.132294 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225080 9.381024 9.523509 8.542061 7.259376 43 H 7.701662 8.964491 9.365193 8.597040 7.273618 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076919 4.921630 3.519121 0.000000 35 H 13.528578 5.488201 6.994693 4.271828 0.000000 36 H 8.621900 6.661864 5.415044 4.527349 5.884895 37 H 6.589089 10.683056 7.294741 7.066500 10.235876 38 H 4.580393 12.427814 9.278507 8.987581 11.685066 39 H 2.670579 14.555075 11.632495 11.166616 13.417414 40 H 2.673300 13.200184 11.418760 10.337365 11.238912 41 H 4.597573 10.783632 8.981107 7.902399 9.074340 42 H 10.847437 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589904 2.231005 0.000000 39 H 8.312698 4.667901 2.458134 0.000000 40 H 6.550917 6.316549 4.964168 4.306403 0.000000 41 H 4.122235 4.783358 4.303150 4.963180 2.484411 42 H 2.691285 7.031933 8.364481 10.294967 8.910063 43 H 3.393562 6.049980 7.616054 9.763003 9.160920 41 42 43 41 H 0.000000 42 H 6.560709 0.000000 43 H 6.801593 1.784663 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): 0.3397142 0.0578700 0.0550343 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 2815.7465584105 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017264894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000044 -0.000026 0.000015 Rot= 1.000000 0.000000 -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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2291 2111. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1199 679. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000620 -0.000000044 -0.000000093 2 9 -0.000000695 -0.000000207 0.000000298 3 9 -0.000000839 0.000000321 0.000000050 4 8 0.000000170 0.000000214 -0.000000145 5 1 0.000000169 0.000000009 -0.000000042 6 7 -0.000000383 0.000000870 -0.000000415 7 7 -0.000000728 0.000000836 -0.000000308 8 7 -0.000000332 0.000000749 -0.000000347 9 7 0.000000234 -0.000000195 0.000000083 10 7 0.000000852 -0.000000986 0.000000379 11 6 -0.000000724 0.000000903 -0.000000366 12 6 -0.000000219 0.000000787 -0.000000433 13 6 -0.000000240 0.000000605 -0.000000328 14 6 -0.000000167 0.000000225 -0.000000110 15 6 -0.000000487 0.000000135 0.000000048 16 6 -0.000000465 0.000000008 0.000000092 17 6 -0.000000756 -0.000000105 0.000000221 18 6 -0.000001087 -0.000000150 0.000000290 19 6 -0.000001087 0.000000107 0.000000231 20 6 -0.000000807 0.000000094 0.000000083 21 6 -0.000000118 0.000000101 -0.000000008 22 6 0.000000186 -0.000000012 -0.000000057 23 6 0.000000801 -0.000000203 -0.000000052 24 6 0.000000534 -0.000000258 -0.000000033 25 6 0.000000627 -0.000000437 0.000000111 26 6 0.000000965 -0.000000483 0.000000057 27 6 0.000001035 -0.000000652 0.000000140 28 6 0.000000741 -0.000000722 0.000000240 29 6 0.000000381 -0.000000631 0.000000265 30 6 0.000000333 -0.000000503 0.000000208 31 6 0.000000784 -0.000000851 0.000000343 32 1 -0.000000955 0.000000987 -0.000000354 33 1 0.000000100 0.000000730 -0.000000451 34 1 -0.000000203 -0.000000001 0.000000050 35 1 -0.000001262 -0.000000207 0.000000410 36 1 -0.000000327 0.000000108 0.000000017 37 1 0.000001100 -0.000000276 -0.000000080 38 1 0.000001198 -0.000000428 -0.000000021 39 1 0.000001294 -0.000000687 0.000000115 40 1 0.000000170 -0.000000698 0.000000372 41 1 0.000000067 -0.000000440 0.000000243 42 1 -0.000000464 0.000000673 -0.000000287 43 1 -0.000000015 0.000000713 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001294 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000014 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 66 DE= -7.73D-12 DEPred=-3.73D-12 R= 2.07D+00 Trust test= 2.07D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00041 0.00213 0.00568 0.00609 0.01061 Eigenvalues --- 0.01304 0.01344 0.01520 0.01580 0.01794 Eigenvalues --- 0.01824 0.01833 0.01904 0.02021 0.02052 Eigenvalues --- 0.02062 0.02080 0.02123 0.02128 0.02165 Eigenvalues --- 0.02166 0.02170 0.02195 0.02200 0.02291 Eigenvalues --- 0.02352 0.02377 0.02452 0.02465 0.02512 Eigenvalues --- 0.02563 0.03995 0.04661 0.05388 0.05525 Eigenvalues --- 0.05742 0.06207 0.06521 0.07270 0.07327 Eigenvalues --- 0.08123 0.08336 0.09249 0.12656 0.13210 Eigenvalues --- 0.14904 0.15638 0.15847 0.15857 0.15968 Eigenvalues --- 0.15997 0.16004 0.16010 0.16012 0.16140 Eigenvalues --- 0.16271 0.16455 0.19220 0.21117 0.22028 Eigenvalues --- 0.22983 0.23001 0.23409 0.23601 0.23758 Eigenvalues --- 0.23948 0.24405 0.24691 0.24891 0.24933 Eigenvalues --- 0.25042 0.25303 0.25793 0.25964 0.25990 Eigenvalues --- 0.26963 0.30294 0.32416 0.33472 0.34349 Eigenvalues --- 0.34428 0.34902 0.35064 0.35266 0.35296 Eigenvalues --- 0.35316 0.35386 0.35422 0.35614 0.35776 Eigenvalues --- 0.35953 0.36007 0.36372 0.37405 0.40108 Eigenvalues --- 0.40686 0.41284 0.41558 0.42058 0.42360 Eigenvalues --- 0.43324 0.43745 0.44946 0.45053 0.45466 Eigenvalues --- 0.45824 0.46504 0.46702 0.46868 0.48472 Eigenvalues --- 0.49230 0.51354 0.51867 0.52254 0.53175 Eigenvalues --- 0.53722 0.54078 0.54452 0.56444 0.57449 Eigenvalues --- 0.60234 0.66478 1.26226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.15545180D-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= 4.10267062D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 -0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 0.00000 0.00000 0.00000 2.53340 R14 2.53372 -0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 -0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 -0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65013 0.00000 0.00000 0.00000 0.00000 2.65014 R43 2.70214 0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 0.00000 0.00000 0.00000 0.00000 2.61898 R45 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 -0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 -0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 -0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 -0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 -0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 -0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 -0.00000 0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 -0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90507 -0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 0.00000 0.00000 -0.00000 -0.00000 1.95144 A26 1.86713 -0.00000 0.00000 0.00000 0.00000 1.86713 A27 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A28 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A29 2.07149 -0.00000 0.00000 0.00000 0.00000 2.07149 A30 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A31 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A32 2.07156 -0.00000 0.00000 0.00000 0.00000 2.07156 A33 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A34 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A35 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.06283 0.00000 0.00000 -0.00000 -0.00000 2.06283 A37 2.07023 -0.00000 0.00000 0.00000 0.00000 2.07023 A38 2.14873 -0.00000 0.00000 0.00000 0.00000 2.14873 A39 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A40 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 A41 2.10255 -0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A43 2.22333 -0.00000 0.00000 -0.00000 -0.00000 2.22333 A44 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A45 2.01210 0.00000 0.00000 0.00000 0.00000 2.01210 A46 1.96708 -0.00000 0.00000 0.00000 0.00000 1.96708 A47 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 A48 2.11970 0.00000 0.00000 -0.00000 -0.00000 2.11970 A49 1.94895 0.00000 0.00000 -0.00000 -0.00000 1.94895 A50 2.10252 0.00000 0.00000 0.00000 0.00000 2.10253 A51 2.23157 -0.00000 0.00000 -0.00000 -0.00000 2.23157 A52 2.00110 0.00000 0.00000 0.00000 0.00000 2.00110 A53 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A54 2.18674 -0.00000 0.00000 -0.00000 -0.00000 2.18674 A55 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10471 0.00000 0.00000 -0.00000 -0.00000 2.10471 A59 2.10629 -0.00000 0.00000 -0.00000 -0.00000 2.10629 A60 2.07211 0.00000 0.00000 0.00000 0.00000 2.07212 A61 2.08825 -0.00000 0.00000 -0.00000 -0.00000 2.08825 A62 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A64 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A65 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A68 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10514 A71 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D2 3.07904 -0.00000 0.00000 -0.00001 -0.00001 3.07903 D3 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12418 0.00000 0.00000 -0.00001 -0.00001 3.12417 D5 -2.87971 0.00000 0.00000 -0.00001 -0.00001 -2.87972 D6 -0.81821 -0.00000 0.00000 -0.00001 -0.00001 -0.81822 D7 1.28150 0.00000 0.00000 -0.00001 -0.00001 1.28149 D8 0.00389 0.00000 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D82 -2.96903 0.00000 0.00000 0.00010 0.00010 -2.96894 D83 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D84 0.01646 0.00000 0.00000 0.00001 0.00001 0.01647 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12294 0.00000 0.00000 0.00001 0.00001 -3.12293 D87 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D89 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D90 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D91 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D93 3.12665 -0.00000 0.00000 -0.00001 -0.00001 3.12665 D94 -0.01040 -0.00000 0.00000 -0.00001 -0.00001 -0.01041 D95 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-8.155326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184279 5.327271 7.763831 2 9 0 -0.091036 7.405883 1.286552 3 9 0 2.995556 10.136959 4.854871 4 8 0 2.694528 5.903338 5.077577 5 1 0 1.744022 5.734035 5.026043 6 7 0 4.827396 6.201734 1.542026 7 7 0 4.811189 8.212052 2.581790 8 7 0 4.680975 7.209782 3.479017 9 7 0 1.876907 7.709045 8.781206 10 7 0 -0.081249 9.166739 15.977942 11 6 0 4.898796 7.555520 1.439864 12 6 0 4.681023 6.023312 2.841302 13 6 0 4.408451 7.491488 4.862924 14 6 0 2.904458 7.296049 5.174688 15 6 0 2.055715 8.087011 4.125155 16 6 0 1.302612 7.385033 3.180500 17 6 0 0.628581 8.093696 2.194375 18 6 0 0.631449 9.492817 2.165022 19 6 0 1.414058 10.162256 3.082680 20 6 0 2.129867 9.476750 4.024080 21 6 0 2.547308 7.824947 6.503931 22 6 0 2.193378 7.100951 7.629115 23 6 0 1.759417 5.486598 9.392354 24 6 0 1.643063 6.831176 9.767297 25 6 0 1.278260 7.310262 11.107855 26 6 0 1.209756 6.440087 12.204953 27 6 0 0.859520 6.913511 13.460366 28 6 0 0.573990 8.275057 13.633228 29 6 0 0.643923 9.155306 12.543746 30 6 0 0.994584 8.671393 11.293307 31 6 0 0.212728 8.767189 14.926262 32 1 0 5.026505 8.072716 0.498841 33 1 0 4.572939 5.083863 3.362222 34 1 0 1.278163 6.302176 3.151681 35 1 0 -0.021690 10.001356 1.456108 36 1 0 2.557252 8.902120 6.630345 37 1 0 1.596408 4.609772 10.005159 38 1 0 1.441379 5.386095 12.091013 39 1 0 0.809453 6.238543 14.308317 40 1 0 0.422193 10.208150 12.684324 41 1 0 1.051619 9.341815 10.442542 42 1 0 4.706674 8.519510 5.056613 43 1 0 4.980600 6.812637 5.499978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173063 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802636 4.488463 4.580543 0.966840 0.000000 6 N 6.816276 5.070129 5.460455 4.139842 4.675929 7 N 6.486615 5.134136 3.488365 4.004918 4.639230 8 N 5.304430 5.255230 3.647187 2.864989 3.632741 9 N 2.608137 7.754647 4.749974 4.200709 4.244947 10 N 9.345894 14.796541 11.581484 11.712074 11.621496 11 C 7.233690 4.994428 4.684914 4.563054 5.111857 12 C 5.563228 5.205891 4.880302 2.993573 3.671886 13 C 4.248064 5.748317 2.999141 2.346451 3.196003 14 C 3.331428 4.909444 2.860306 1.411788 1.951562 15 C 4.568661 3.623553 2.370247 2.466499 2.538749 16 C 5.100848 2.351538 3.639048 2.780602 2.515286 17 C 6.410316 1.347248 4.105574 4.168772 3.851045 18 C 7.149106 2.376759 3.638572 5.061979 4.853009 19 C 6.773736 3.617869 2.375381 4.874177 4.847131 20 C 5.586312 4.088393 1.369492 3.768020 3.893677 21 C 2.820908 5.861528 2.875017 2.397653 2.683530 22 C 1.778812 6.748306 4.190139 2.862826 2.974284 23 C 1.690555 8.532986 6.613822 4.434569 4.373344 24 C 2.562912 8.675276 6.073661 4.894889 4.867587 25 C 3.991944 9.916758 7.073834 6.352126 6.299989 26 C 4.680984 11.037948 8.419005 7.300146 7.233305 27 C 6.059839 12.220791 9.434395 8.640536 8.562203 28 C 6.762565 12.395085 9.294634 9.128029 9.050382 29 C 6.314597 11.416001 8.100162 8.397855 8.332538 30 C 5.005569 10.144714 6.899654 7.013361 6.961920 31 C 8.186603 13.710839 10.538184 10.552610 10.467055 32 H 8.270176 5.220572 5.230760 5.577557 6.061326 33 H 5.013892 5.608283 5.499992 2.672528 3.345712 34 H 4.800356 2.563510 4.533856 2.423682 2.013216 35 H 8.154799 2.601929 4.546840 6.106278 5.837140 36 H 3.768746 6.148843 2.206636 3.379738 3.643061 37 H 2.425684 9.310199 7.683285 5.211549 5.106599 38 H 4.390884 11.097937 8.794767 7.143263 7.080004 39 H 6.749137 13.104958 10.456784 9.427218 9.342835 40 H 7.151166 11.748418 8.241821 9.030921 8.967398 41 H 4.957315 9.427918 5.969356 6.580663 6.544766 42 H 4.886911 6.202543 2.363211 3.300534 4.066585 43 H 3.892398 6.620150 3.925261 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961351 6.877194 6.018744 0.000000 10 N 15.533246 14.293505 13.517825 7.599490 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451621 12 C 1.319613 2.207911 1.346993 6.781388 14.322418 13 C 3.587108 2.425898 1.438342 4.670009 12.104028 14 C 4.253404 3.346312 2.457387 3.772718 11.363284 15 C 4.231907 3.160736 2.842361 4.674788 12.092187 16 C 4.063114 3.654110 3.396050 5.639389 12.994770 17 C 4.651357 4.202179 4.342062 6.715104 13.843482 18 C 5.368921 4.391387 4.830889 6.964689 13.835137 19 C 5.450708 3.949011 4.421191 6.221388 13.019784 20 C 4.915586 3.296840 3.456066 5.081242 12.160591 21 C 5.696852 4.545129 3.752475 2.376732 9.923034 22 C 6.693227 5.793356 4.839762 1.340615 8.896310 23 C 8.458816 7.945137 6.817068 2.307938 7.765401 24 C 8.842582 7.973415 6.993906 1.340788 6.855671 25 C 10.263054 9.273004 8.353905 2.435303 5.386327 26 C 11.262422 10.426670 9.422513 3.711790 4.830815 27 C 12.581634 11.646687 10.691989 4.854121 3.507174 28 C 12.984118 11.836052 11.005006 5.055698 2.592704 29 C 12.135192 10.839577 10.111982 4.215285 3.509943 30 C 10.764624 9.521974 8.762928 2.831122 4.832038 31 C 14.387999 13.184841 12.386694 6.453749 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336726 33 H 2.151163 3.232863 2.131864 6.597390 14.053033 34 H 3.898478 4.056436 3.536951 5.833466 13.212368 35 H 6.161018 5.274987 5.830960 7.906732 14.545920 36 H 6.191658 4.684787 4.159937 2.551960 9.716444 37 H 9.197731 8.855374 7.672362 3.343985 7.697702 38 H 11.109073 10.476974 9.380154 4.067014 5.632040 39 H 13.383700 12.546716 11.541479 5.818143 3.486450 40 H 12.633606 11.194146 10.576631 4.857576 3.490832 41 H 10.165421 8.786476 8.136859 2.471249 5.652848 42 H 4.211767 2.496038 2.050575 4.747318 11.942300 43 H 4.007750 3.240815 2.081294 4.604663 11.872314 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577621 2.536596 1.564450 0.000000 16 C 3.998927 3.658278 3.533853 2.559416 1.397250 17 C 4.369629 4.596443 4.665965 3.833813 2.400972 18 C 4.742280 5.375302 5.054674 4.364681 2.801240 19 C 4.651592 5.278464 4.389608 3.848757 2.409381 20 C 4.246912 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605809 2.503588 1.474509 2.443137 22 C 6.769988 5.502075 3.565232 2.562793 3.642664 23 C 8.796490 7.193061 5.617179 4.730110 5.881609 24 C 8.970541 7.606001 5.668885 4.785319 5.794926 25 C 10.326591 9.031662 6.987854 6.152007 7.068654 26 C 11.434175 9.995066 8.077282 7.282123 8.289218 27 C 12.697260 11.320815 9.319066 8.542867 9.484416 28 C 12.957616 11.764512 9.603922 8.828162 9.624673 29 C 11.998311 10.965628 8.714069 7.929053 8.602738 30 C 10.657316 9.593672 7.375397 6.555661 7.269794 31 C 14.328654 13.173488 10.977353 10.222665 10.978304 32 H 1.081353 3.131539 4.445789 5.193249 4.687851 33 H 3.148132 1.079632 2.841799 3.310986 3.992165 34 H 4.196447 3.428346 3.760521 2.779419 2.176665 35 H 5.494866 6.313407 6.126335 5.450583 3.886404 36 H 5.851261 5.211025 2.922430 2.195212 2.681775 37 H 9.640927 7.926777 6.531038 5.679836 6.846649 38 H 11.406451 9.821328 8.092062 7.322847 8.433697 39 H 13.566659 12.104867 10.185191 9.430300 10.424337 40 H 12.390089 11.512410 9.189386 8.428322 8.968111 41 H 9.951876 9.053391 6.769355 5.947139 6.518598 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789505 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434011 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576029 4.725041 5.027766 4.295605 3.008716 22 C 4.545804 5.741997 6.165789 5.536154 4.317955 23 C 6.511517 7.738646 8.340049 7.860855 6.699023 24 C 6.618803 7.744176 8.118021 7.472124 6.341970 25 C 7.927744 8.971397 9.228010 8.517966 7.456458 26 C 9.074265 10.162866 10.509700 9.854549 8.774657 27 C 10.300209 11.329992 11.588340 10.888445 9.860400 28 C 10.515824 11.440421 11.532823 10.750875 9.808188 29 C 9.551865 10.403689 10.384218 9.545619 8.654252 30 C 8.219929 9.124596 9.172360 8.355419 7.401292 31 C 11.876916 12.756468 12.788710 11.985818 11.092181 32 H 4.640213 4.713493 4.910129 4.908378 4.773796 33 H 4.002929 5.097148 6.033863 5.987215 5.069923 34 H 1.083516 2.132588 3.401753 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904197 4.898647 3.934560 2.702864 37 H 7.373219 8.607134 9.286712 8.876038 7.729512 38 H 9.133031 10.292482 10.772485 10.196201 9.070992 39 H 11.197587 12.256504 12.573050 11.906973 10.862551 40 H 9.953281 10.702923 10.545673 9.652848 8.857253 41 H 7.525240 8.352785 8.289552 7.414314 6.509799 42 H 4.049009 5.000457 5.090784 4.175685 2.936387 43 H 4.385796 5.613216 6.100853 5.457426 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429706 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549550 1.469592 0.000000 26 C 6.017353 4.726791 3.020262 2.506566 1.401971 27 C 7.216047 5.984798 4.403932 3.776173 2.422203 28 C 7.411037 6.328533 5.212078 4.262996 2.793624 29 C 6.470865 5.547503 4.963368 3.756133 2.422469 30 C 5.105442 4.162895 3.787018 2.477020 1.402691 31 C 8.790549 7.742589 6.616545 5.692884 4.223533 32 H 6.501455 7.733805 9.821224 9.944515 11.277493 33 H 4.635413 5.285577 6.666377 7.256876 8.706698 34 H 3.894500 4.639296 6.312113 6.646755 8.019783 35 H 6.067703 7.171115 9.302654 9.049712 10.103864 36 H 1.084611 2.091449 4.464418 3.868464 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934247 38 H 6.195689 4.838881 2.719193 2.743828 2.166939 39 H 8.151396 6.875372 5.063057 4.654781 3.407539 40 H 6.956510 6.192490 5.909170 4.626395 3.408205 41 H 4.477793 3.773653 4.057902 2.666284 2.149701 42 H 2.690727 3.866100 6.056693 5.867429 7.059308 43 H 2.820214 3.519227 5.223504 5.417519 6.738193 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793661 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420391 13.664138 13.870038 12.863078 11.538427 33 H 9.557417 10.913735 11.474706 10.784906 9.411540 34 H 9.054580 10.335278 10.688823 9.836335 8.484083 35 H 11.390204 12.426324 12.313294 11.139774 9.978581 36 H 6.241283 7.313416 7.305266 6.220390 4.923249 37 H 2.887672 4.217662 5.257617 5.292782 4.303287 38 H 1.085141 2.132296 3.387756 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225035 9.380986 9.523506 8.542093 7.259410 43 H 7.701607 8.964445 9.365183 8.597066 7.273648 31 32 33 34 35 31 C 0.000000 32 H 15.225151 0.000000 33 H 12.895943 4.163882 0.000000 34 H 12.076928 4.921630 3.519114 0.000000 35 H 13.528605 5.488195 6.994685 4.271828 0.000000 36 H 8.621905 6.661866 5.415045 4.527347 5.884895 37 H 6.589078 10.683053 7.294731 7.066517 10.235902 38 H 4.580395 12.427772 9.278459 8.987630 11.685136 39 H 2.670579 14.555046 11.632459 11.166658 13.417482 40 H 2.673299 13.200219 11.418783 10.337340 11.238889 41 H 4.597573 10.783669 8.981134 7.902365 9.074303 42 H 10.847436 4.590774 3.833081 4.505554 6.125107 43 H 10.742799 5.157642 2.779361 4.413967 7.179395 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589879 2.231031 0.000000 39 H 8.312683 4.667908 2.458136 0.000000 40 H 6.550943 6.316530 4.964169 4.306403 0.000000 41 H 4.122270 4.783339 4.303149 4.963181 2.484412 42 H 2.691289 7.031921 8.364402 10.294910 8.910122 43 H 3.393566 6.049961 7.615961 9.762935 9.160973 41 42 43 41 H 0.000000 42 H 6.560781 0.000000 43 H 6.801660 1.784663 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): 0.3397149 0.0578700 0.0550341 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 2815.7463646841 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7015327188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000085 0.000049 -0.000027 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3187 1116. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3139 3059. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000633 -0.000000023 -0.000000124 2 9 -0.000000708 -0.000000228 0.000000280 3 9 -0.000000911 0.000000233 -0.000000045 4 8 0.000000116 0.000000204 -0.000000168 5 1 0.000000175 0.000000001 -0.000000050 6 7 -0.000000418 0.000000898 -0.000000445 7 7 -0.000000699 0.000000815 -0.000000315 8 7 -0.000000415 0.000000732 -0.000000378 9 7 0.000000218 -0.000000156 -0.000000020 10 7 0.000000843 -0.000000978 0.000000385 11 6 -0.000000713 0.000000920 -0.000000377 12 6 -0.000000146 0.000000792 -0.000000359 13 6 -0.000000261 0.000000623 -0.000000282 14 6 -0.000000160 0.000000310 -0.000000108 15 6 -0.000000484 0.000000101 0.000000063 16 6 -0.000000425 0.000000005 0.000000123 17 6 -0.000000746 -0.000000137 0.000000219 18 6 -0.000001058 -0.000000094 0.000000305 19 6 -0.000001061 0.000000046 0.000000273 20 6 -0.000000750 0.000000197 0.000000151 21 6 -0.000000112 0.000000106 -0.000000042 22 6 0.000000221 -0.000000014 -0.000000043 23 6 0.000000816 -0.000000234 -0.000000091 24 6 0.000000564 -0.000000264 0.000000112 25 6 0.000000610 -0.000000395 0.000000082 26 6 0.000000961 -0.000000492 0.000000082 27 6 0.000000998 -0.000000595 0.000000150 28 6 0.000000737 -0.000000705 0.000000249 29 6 0.000000405 -0.000000660 0.000000318 30 6 0.000000333 -0.000000489 0.000000231 31 6 0.000000812 -0.000000884 0.000000264 32 1 -0.000000962 0.000000983 -0.000000359 33 1 0.000000096 0.000000733 -0.000000450 34 1 -0.000000213 -0.000000014 0.000000047 35 1 -0.000001290 -0.000000202 0.000000409 36 1 -0.000000333 0.000000084 0.000000015 37 1 0.000001075 -0.000000318 -0.000000075 38 1 0.000001178 -0.000000448 -0.000000011 39 1 0.000001284 -0.000000698 0.000000098 40 1 0.000000175 -0.000000704 0.000000361 41 1 0.000000076 -0.000000433 0.000000238 42 1 -0.000000453 0.000000666 -0.000000294 43 1 -0.000000008 0.000000717 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000517 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 0.000000018 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 67 DE= -1.96D-11 DEPred=-8.16D-12 R= 2.40D+00 Trust test= 2.40D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00032 0.00252 0.00567 0.00608 0.01065 Eigenvalues --- 0.01306 0.01340 0.01524 0.01581 0.01794 Eigenvalues --- 0.01826 0.01834 0.01910 0.02021 0.02055 Eigenvalues --- 0.02062 0.02083 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02171 0.02195 0.02200 0.02290 Eigenvalues --- 0.02354 0.02376 0.02451 0.02465 0.02514 Eigenvalues --- 0.02564 0.04000 0.04664 0.05390 0.05528 Eigenvalues --- 0.05743 0.06218 0.06527 0.07261 0.07331 Eigenvalues --- 0.08126 0.08336 0.09258 0.12660 0.13218 Eigenvalues --- 0.14917 0.15642 0.15841 0.15862 0.15967 Eigenvalues --- 0.15997 0.16004 0.16010 0.16012 0.16142 Eigenvalues --- 0.16272 0.16455 0.19140 0.21119 0.22029 Eigenvalues --- 0.22987 0.23004 0.23407 0.23611 0.23760 Eigenvalues --- 0.23948 0.24412 0.24701 0.24888 0.24931 Eigenvalues --- 0.25040 0.25303 0.25791 0.25966 0.25997 Eigenvalues --- 0.26982 0.30315 0.32452 0.33471 0.34345 Eigenvalues --- 0.34447 0.34903 0.35068 0.35266 0.35297 Eigenvalues --- 0.35317 0.35386 0.35421 0.35616 0.35776 Eigenvalues --- 0.35957 0.36006 0.36395 0.37389 0.40075 Eigenvalues --- 0.40697 0.41274 0.41561 0.42067 0.42359 Eigenvalues --- 0.43312 0.43753 0.44947 0.45097 0.45472 Eigenvalues --- 0.45819 0.46505 0.46712 0.46875 0.48477 Eigenvalues --- 0.49228 0.51356 0.51872 0.52257 0.53173 Eigenvalues --- 0.53740 0.54070 0.54442 0.56446 0.57451 Eigenvalues --- 0.60252 0.66551 1.26219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.37216776D-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: 0.51377 0.48623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 -0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 0.00000 -0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 -0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 -0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 0.00000 2.66789 R7 2.56910 0.00000 -0.00000 0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53340 -0.00000 -0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 0.00000 2.04021 R18 2.92596 -0.00000 -0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 -0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 -0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 0.00000 -0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 -0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 -0.00000 0.00000 0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 0.00000 2.61539 R32 2.04962 -0.00000 0.00000 -0.00000 0.00000 2.04962 R33 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 0.00000 -0.00000 0.00000 -0.00000 2.04486 R35 2.77713 0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 0.00000 2.65070 R38 2.62043 -0.00000 -0.00000 0.00000 -0.00000 2.62043 R39 2.05062 0.00000 -0.00000 0.00000 -0.00000 2.05062 R40 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 -0.00000 -0.00000 -0.00000 -0.00000 2.05025 R42 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 -0.00000 -0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 -0.00000 -0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 -0.00000 -0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 0.00000 -0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A3 1.78693 0.00000 0.00000 0.00000 0.00000 1.78693 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A6 2.10803 -0.00000 0.00000 -0.00000 0.00000 2.10803 A7 2.24983 -0.00000 -0.00000 -0.00000 -0.00000 2.24983 A8 1.95651 0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 -0.00000 -0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 0.00000 -0.00000 0.00000 -0.00000 2.15061 A11 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 A12 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 0.00000 -0.00000 0.00000 0.00000 2.13889 A15 1.93163 -0.00000 -0.00000 -0.00000 -0.00000 1.93163 A16 1.88018 -0.00000 0.00000 -0.00000 0.00000 1.88018 A17 1.91777 0.00000 -0.00000 -0.00000 -0.00000 1.91777 A18 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A19 1.88893 0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 0.00000 0.00000 -0.00000 0.00000 1.82875 A22 1.95189 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.07750 D59 3.13810 0.00000 -0.00000 -0.00000 -0.00000 3.13810 D60 -0.05677 -0.00000 -0.00000 -0.00000 -0.00000 -0.05677 D61 0.06503 -0.00000 0.00000 -0.00000 0.00000 0.06503 D62 -3.12984 -0.00000 -0.00000 -0.00000 -0.00000 -3.12984 D63 -3.10546 0.00000 0.00000 0.00000 0.00000 -3.10546 D64 0.09118 0.00000 0.00000 0.00000 0.00000 0.09118 D65 0.09010 0.00000 0.00000 0.00000 0.00000 0.09010 D66 -2.99645 0.00000 0.00000 0.00000 0.00000 -2.99644 D67 -0.03922 -0.00000 -0.00000 -0.00000 -0.00000 -0.03922 D68 3.04468 -0.00000 -0.00000 -0.00000 -0.00000 3.04468 D69 3.04017 -0.00000 -0.00000 0.00000 -0.00000 3.04017 D70 -0.04410 -0.00000 -0.00000 -0.00000 -0.00000 -0.04410 D71 0.07166 -0.00000 0.00000 0.00000 0.00000 0.07166 D72 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D73 -3.07123 -0.00000 -0.00000 0.00000 -0.00000 -3.07123 D74 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D75 0.00763 0.00000 -0.00000 -0.00000 -0.00000 0.00763 D76 3.13341 -0.00000 0.00000 0.00000 0.00000 3.13342 D77 -3.11537 0.00000 -0.00000 -0.00000 -0.00000 -3.11537 D78 0.01041 -0.00000 -0.00000 -0.00000 -0.00000 0.01041 D79 -2.98335 -0.00000 -0.00004 0.00000 -0.00004 -2.98339 D80 0.15606 -0.00000 -0.00004 0.00000 -0.00004 0.15601 D81 0.17484 -0.00000 -0.00005 0.00000 -0.00005 0.17480 D82 -2.96894 -0.00000 -0.00005 0.00000 -0.00005 -2.96898 D83 -3.13829 0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D84 0.01647 -0.00000 -0.00000 -0.00000 -0.00000 0.01647 D85 0.00549 0.00000 -0.00000 0.00000 -0.00000 0.00549 D86 -3.12293 -0.00000 -0.00000 0.00000 -0.00000 -3.12293 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D89 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00514 D90 3.13842 -0.00000 0.00000 -0.00000 0.00000 3.13842 D91 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 -0.00000 -0.00000 0.00000 -0.00000 -3.13909 D93 3.12665 0.00000 0.00000 -0.00000 0.00000 3.12665 D94 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D95 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D100 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D106 0.00101 0.00000 -0.00000 0.00000 -0.00000 0.00101 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 0.000030 0.000004 NO Predicted change in Energy=-6.044553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184290 5.327270 7.763833 2 9 0 -0.091044 7.405859 1.286564 3 9 0 2.995544 10.136960 4.854867 4 8 0 2.694546 5.903337 5.077579 5 1 0 1.744042 5.734027 5.026043 6 7 0 4.827402 6.201747 1.542022 7 7 0 4.811182 8.212065 2.581784 8 7 0 4.680978 7.209795 3.479013 9 7 0 1.876910 7.709044 8.781206 10 7 0 -0.081250 9.166746 15.977938 11 6 0 4.898791 7.555533 1.439859 12 6 0 4.681035 6.023324 2.841300 13 6 0 4.408456 7.491501 4.862921 14 6 0 2.904466 7.296050 5.174688 15 6 0 2.055713 8.087005 4.125158 16 6 0 1.302612 7.385021 3.180507 17 6 0 0.628571 8.093677 2.194384 18 6 0 0.631429 9.492798 2.165030 19 6 0 1.414037 10.162244 3.082684 20 6 0 2.129855 9.476744 4.024081 21 6 0 2.547314 7.824947 6.503932 22 6 0 2.193386 7.100950 7.629115 23 6 0 1.759423 5.486596 9.392354 24 6 0 1.643065 6.831174 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209702 6.440078 12.204942 27 6 0 0.859465 6.913504 13.460355 28 6 0 0.573988 8.275060 13.633226 29 6 0 0.643973 9.155317 12.543753 30 6 0 0.994634 8.671401 11.293314 31 6 0 0.212727 8.767194 14.926259 32 1 0 5.026493 8.072729 0.498835 33 1 0 4.572961 5.083875 3.362221 34 1 0 1.278171 6.302164 3.151689 35 1 0 -0.021718 10.001332 1.456119 36 1 0 2.557255 8.902120 6.630345 37 1 0 1.596418 4.609769 10.005158 38 1 0 1.441281 5.386078 12.090996 39 1 0 0.809357 6.238529 14.308298 40 1 0 0.422284 10.208168 12.684338 41 1 0 1.051709 9.341830 10.442557 42 1 0 4.706673 8.519524 5.056608 43 1 0 4.980612 6.812654 5.499973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173052 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802634 4.488459 4.580543 0.966840 0.000000 6 N 6.816280 5.070134 5.460453 4.139841 4.675925 7 N 6.486619 5.134138 3.488362 4.004917 4.639227 8 N 5.304435 5.255232 3.647185 2.864989 3.632739 9 N 2.608137 7.754638 4.749974 4.200709 4.244949 10 N 9.345896 14.796529 11.581480 11.712075 11.621499 11 C 7.233693 4.994432 4.684911 4.563053 5.111854 12 C 5.563233 5.205895 4.880300 2.993574 3.671884 13 C 4.248070 5.748318 2.999140 2.346451 3.196002 14 C 3.331428 4.909444 2.860305 1.411788 1.951563 15 C 4.568656 3.623553 2.370247 2.466499 2.538748 16 C 5.100840 2.351538 3.639048 2.780602 2.515283 17 C 6.410307 1.347248 4.105573 4.168772 3.851042 18 C 7.149098 2.376759 3.638572 5.061979 4.853006 19 C 6.773730 3.617869 2.375381 4.874177 4.847129 20 C 5.586309 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861526 2.875018 2.397653 2.683532 22 C 1.778812 6.748299 4.190139 2.862826 2.974285 23 C 1.690555 8.532972 6.613823 4.434569 4.373342 24 C 2.562912 8.675264 6.073662 4.894889 4.867587 25 C 3.991944 9.916746 7.073834 6.352126 6.299990 26 C 4.680985 11.037919 8.419012 7.300148 7.233299 27 C 6.059840 12.220763 9.434400 8.640537 8.562199 28 C 6.762567 12.395073 9.294632 9.128030 9.050385 29 C 6.314599 11.416004 8.100153 8.397855 8.332547 30 C 5.005570 10.144720 6.899645 7.013362 6.961930 31 C 8.186604 13.710827 10.538181 10.552611 10.467058 32 H 8.270178 5.220576 5.230757 5.577556 6.061322 33 H 5.013898 5.608288 5.499991 2.672529 3.345711 34 H 4.800348 2.563509 4.533856 2.423682 2.013212 35 H 8.154789 2.601929 4.546840 6.106277 5.837136 36 H 3.768746 6.148843 2.206637 3.379738 3.643064 37 H 2.425684 9.310184 7.683286 5.211548 5.106597 38 H 4.390885 11.097896 8.794781 7.143266 7.079993 39 H 6.749138 13.104920 10.456793 9.427219 9.342826 40 H 7.151168 11.748433 8.241805 9.030921 8.967411 41 H 4.957317 9.427941 5.969338 6.580663 6.544783 42 H 4.886917 6.202545 2.363210 3.300534 4.066585 43 H 3.892408 6.620151 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533246 14.293503 13.517825 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451620 12 C 1.319613 2.207911 1.346993 6.781390 14.322420 13 C 3.587108 2.425899 1.438342 4.670012 12.104029 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674784 12.092181 16 C 4.063116 3.654111 3.396052 5.639383 12.994763 17 C 4.651361 4.202181 4.342064 6.715096 13.843471 18 C 5.368925 4.391389 4.830891 6.964682 13.835124 19 C 5.450710 3.949011 4.421192 6.221382 13.019773 20 C 4.915586 3.296839 3.456065 5.081239 12.160583 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839764 1.340615 8.896309 23 C 8.458820 7.945141 6.817074 2.307938 7.765404 24 C 8.842585 7.973418 6.993910 1.340788 6.855671 25 C 10.263057 9.273006 8.353909 2.435302 5.386328 26 C 11.262434 10.426685 9.422530 3.711793 4.830815 27 C 12.581644 11.646700 10.692003 4.854123 3.507174 28 C 12.984119 11.836052 11.005008 5.055697 2.592704 29 C 12.135186 10.839565 10.111972 4.215282 3.509943 30 C 10.764618 9.521963 8.762918 2.831118 4.832038 31 C 14.388000 13.184840 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336723 33 H 2.151163 3.232863 2.131864 6.597393 14.053036 34 H 3.898481 4.056437 3.536953 5.833461 13.212363 35 H 6.161022 5.274990 5.830963 7.906723 14.545903 36 H 6.191657 4.684785 4.159935 2.551961 9.716441 37 H 9.197734 8.855378 7.672367 3.343985 7.697708 38 H 11.109095 10.477001 9.380184 4.067021 5.632040 39 H 13.383715 12.546735 11.541500 5.818146 3.486450 40 H 12.633593 11.194125 10.576613 4.857572 3.490832 41 H 10.165407 8.786452 8.136837 2.471241 5.652848 42 H 4.211767 2.496038 2.050575 4.747322 11.942300 43 H 4.007749 3.240815 2.081294 4.604668 11.872318 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658281 3.533854 2.559416 1.397250 17 C 4.369632 4.596447 4.665966 3.833813 2.400972 18 C 4.742283 5.375305 5.054676 4.364681 2.801240 19 C 4.651593 5.278466 4.389608 3.848757 2.409381 20 C 4.246912 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443136 22 C 6.769989 5.502077 3.565235 2.562794 3.642661 23 C 8.796493 7.193066 5.617186 4.730110 5.881604 24 C 8.970544 7.606005 5.668890 4.785320 5.794921 25 C 10.326593 9.031667 6.987858 6.152008 7.068649 26 C 11.434187 9.995081 8.077301 7.282128 8.289211 27 C 12.697270 11.320828 9.319082 8.542870 9.484409 28 C 12.957617 11.764515 9.603924 8.828162 9.624668 29 C 11.998302 10.965621 8.714058 7.929049 8.602735 30 C 10.657306 9.593665 7.375385 6.555656 7.269792 31 C 14.328653 13.173490 10.977355 10.222664 10.978299 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310986 3.992167 34 H 4.196449 3.428350 3.760522 2.779420 2.176666 35 H 5.494870 6.313411 6.126336 5.450583 3.886404 36 H 5.851259 5.211024 2.922428 2.195212 2.681776 37 H 9.640930 7.926782 6.531044 5.679835 6.846643 38 H 11.406474 9.821353 8.092096 7.322856 8.433690 39 H 13.566676 12.104885 10.185215 9.430305 10.424328 40 H 12.390072 11.512397 9.189365 8.428315 8.968110 41 H 9.951857 9.053375 6.769329 5.947130 6.518600 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008715 22 C 4.545799 5.741991 6.165783 5.536149 4.317952 23 C 6.511508 7.738635 8.340038 7.860846 6.699019 24 C 6.618795 7.744166 8.118011 7.472116 6.341966 25 C 7.927736 8.971386 9.227998 8.517957 7.456454 26 C 9.074248 10.162843 10.509678 9.854536 8.774652 27 C 10.300193 11.329970 11.588318 10.888430 9.860393 28 C 10.515816 11.440410 11.532810 10.750864 9.808182 29 C 9.551866 10.403690 10.384216 9.545613 8.654246 30 C 8.219931 9.124599 9.172360 8.355415 7.401288 31 C 11.876908 12.756457 12.788697 11.985807 11.092174 32 H 4.640215 4.713495 4.910131 4.908379 4.773796 33 H 4.002933 5.097152 6.033867 5.987218 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904197 4.898647 3.934560 2.702865 37 H 7.373209 8.607121 9.286699 8.876029 7.729507 38 H 9.133008 10.292450 10.772457 10.196186 9.070988 39 H 11.197566 12.256475 12.573022 11.906955 10.862545 40 H 9.953288 10.702932 10.545678 9.652846 8.857248 41 H 7.525252 8.352801 8.289564 7.414317 6.509795 42 H 4.049010 5.000458 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457426 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017357 4.726793 3.020261 2.506567 1.401971 27 C 7.216050 5.984800 4.403933 3.776174 2.422203 28 C 7.411036 6.328533 5.212080 4.262997 2.793625 29 C 6.470860 5.547501 4.963372 3.756133 2.422469 30 C 5.105437 4.162893 3.787022 2.477020 1.402691 31 C 8.790547 7.742589 6.616547 5.692885 4.223533 32 H 6.501454 7.733805 9.821227 9.944516 11.277494 33 H 4.635414 5.285580 6.666384 7.256882 8.706703 34 H 3.894500 4.639292 6.312104 6.646748 8.019777 35 H 6.067701 7.171107 9.302640 9.049699 10.103849 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934249 38 H 6.195699 4.838887 2.719190 2.743830 2.166940 39 H 8.151401 6.875375 5.063056 4.654782 3.407539 40 H 6.956502 6.192486 5.909175 4.626395 3.408206 41 H 4.477783 3.773648 4.057907 2.666284 2.149701 42 H 2.690727 3.866104 6.056700 5.867435 7.059313 43 H 2.820215 3.519232 5.223515 5.417528 6.738201 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420402 13.664147 13.870038 12.863068 11.538417 33 H 9.557432 10.913748 11.474710 10.784902 9.411536 34 H 9.054563 10.335262 10.688817 9.836339 8.484088 35 H 11.390176 12.426296 12.313278 11.139772 9.978582 36 H 6.241288 7.313420 7.305264 6.220382 4.923240 37 H 2.887669 4.217662 5.257622 5.292789 4.303294 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398026 2.148502 1.084675 42 H 8.225058 9.381005 9.523508 8.542078 7.259394 43 H 7.701635 8.964468 9.365189 8.597054 7.273635 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895947 4.163883 0.000000 34 H 12.076922 4.921631 3.519118 0.000000 35 H 13.528589 5.488199 6.994689 4.271828 0.000000 36 H 8.621902 6.661865 5.415044 4.527348 5.884894 37 H 6.589083 10.683055 7.294737 7.066507 10.235887 38 H 4.580394 12.427793 9.278484 8.987605 11.685100 39 H 2.670579 14.555060 11.632478 11.166636 13.417446 40 H 2.673299 13.200201 11.418772 10.337351 11.238897 41 H 4.597573 10.783651 8.981122 7.902380 9.074318 42 H 10.847437 4.590774 3.833081 4.505556 6.125108 43 H 10.742803 5.157643 2.779360 4.413968 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589891 2.231018 0.000000 39 H 8.312690 4.667905 2.458135 0.000000 40 H 6.550930 6.316539 4.964169 4.306403 0.000000 41 H 4.122253 4.783348 4.303149 4.963181 2.484412 42 H 2.691287 7.031928 8.364442 10.294939 8.910094 43 H 3.393564 6.049972 7.616008 9.762969 9.160948 41 42 43 41 H 0.000000 42 H 6.560746 0.000000 43 H 6.801628 1.784663 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): 0.3397145 0.0578700 0.0550342 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 2815.7464783437 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016464013 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000041 -0.000024 0.000014 Rot= 1.000000 0.000000 -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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2141 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2525 346. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000000035 -0.000000135 2 9 -0.000000706 -0.000000216 0.000000290 3 9 -0.000000852 0.000000294 0.000000018 4 8 0.000000135 0.000000220 -0.000000157 5 1 0.000000172 -0.000000001 -0.000000042 6 7 -0.000000398 0.000000883 -0.000000432 7 7 -0.000000713 0.000000815 -0.000000316 8 7 -0.000000368 0.000000752 -0.000000357 9 7 0.000000227 -0.000000137 0.000000013 10 7 0.000000844 -0.000000984 0.000000378 11 6 -0.000000718 0.000000914 -0.000000365 12 6 -0.000000186 0.000000790 -0.000000405 13 6 -0.000000251 0.000000609 -0.000000303 14 6 -0.000000163 0.000000280 -0.000000104 15 6 -0.000000498 0.000000124 0.000000019 16 6 -0.000000437 0.000000011 0.000000121 17 6 -0.000000733 -0.000000092 0.000000236 18 6 -0.000001049 -0.000000083 0.000000315 19 6 -0.000001099 -0.000000015 0.000000223 20 6 -0.000000820 0.000000142 0.000000102 21 6 -0.000000103 0.000000105 -0.000000050 22 6 0.000000211 -0.000000029 -0.000000035 23 6 0.000000807 -0.000000245 -0.000000058 24 6 0.000000549 -0.000000269 0.000000048 25 6 0.000000618 -0.000000413 0.000000112 26 6 0.000000964 -0.000000500 0.000000088 27 6 0.000001022 -0.000000608 0.000000146 28 6 0.000000733 -0.000000707 0.000000262 29 6 0.000000385 -0.000000655 0.000000305 30 6 0.000000328 -0.000000476 0.000000214 31 6 0.000000807 -0.000000873 0.000000287 32 1 -0.000000961 0.000000983 -0.000000355 33 1 0.000000097 0.000000731 -0.000000452 34 1 -0.000000208 -0.000000001 0.000000049 35 1 -0.000001268 -0.000000215 0.000000420 36 1 -0.000000335 0.000000098 0.000000018 37 1 0.000001082 -0.000000306 -0.000000067 38 1 0.000001193 -0.000000442 -0.000000023 39 1 0.000001293 -0.000000694 0.000000103 40 1 0.000000170 -0.000000700 0.000000362 41 1 0.000000069 -0.000000437 0.000000232 42 1 -0.000000456 0.000000671 -0.000000290 43 1 -0.000000011 0.000000715 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000009 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 68 DE= 1.41D-11 DEPred=-6.04D-12 R=-2.33D+00 Trust test=-2.33D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00041 0.00217 0.00569 0.00610 0.01062 Eigenvalues --- 0.01299 0.01341 0.01519 0.01581 0.01794 Eigenvalues --- 0.01822 0.01833 0.01903 0.02021 0.02053 Eigenvalues --- 0.02062 0.02080 0.02123 0.02128 0.02165 Eigenvalues --- 0.02166 0.02170 0.02195 0.02200 0.02289 Eigenvalues --- 0.02354 0.02377 0.02452 0.02464 0.02515 Eigenvalues --- 0.02566 0.03998 0.04662 0.05388 0.05529 Eigenvalues --- 0.05742 0.06195 0.06521 0.07272 0.07325 Eigenvalues --- 0.08124 0.08336 0.09248 0.12654 0.13210 Eigenvalues --- 0.14901 0.15632 0.15844 0.15854 0.15967 Eigenvalues --- 0.15998 0.16004 0.16010 0.16012 0.16141 Eigenvalues --- 0.16272 0.16452 0.19198 0.21079 0.22027 Eigenvalues --- 0.22981 0.22996 0.23402 0.23597 0.23762 Eigenvalues --- 0.23947 0.24408 0.24689 0.24895 0.24933 Eigenvalues --- 0.25041 0.25307 0.25788 0.25964 0.25994 Eigenvalues --- 0.26979 0.30316 0.32431 0.33471 0.34344 Eigenvalues --- 0.34425 0.34903 0.35069 0.35266 0.35297 Eigenvalues --- 0.35317 0.35387 0.35420 0.35616 0.35779 Eigenvalues --- 0.35955 0.36006 0.36374 0.37366 0.40103 Eigenvalues --- 0.40688 0.41260 0.41562 0.42072 0.42358 Eigenvalues --- 0.43319 0.43758 0.44949 0.45082 0.45474 Eigenvalues --- 0.45822 0.46504 0.46707 0.46871 0.48474 Eigenvalues --- 0.49225 0.51357 0.51872 0.52258 0.53179 Eigenvalues --- 0.53781 0.54085 0.54454 0.56455 0.57439 Eigenvalues --- 0.60233 0.66483 1.26223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.18396881D-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: 0.60673 0.39327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 -0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 0.00000 -0.00000 0.00000 1.82706 R6 2.66789 0.00000 -0.00000 0.00000 0.00000 2.66789 R7 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R8 2.49371 0.00000 -0.00000 0.00000 0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 -0.00000 0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 -0.00000 0.00000 0.00000 2.71807 R13 2.53339 0.00000 0.00000 -0.00000 0.00000 2.53340 R14 2.53372 0.00000 -0.00000 0.00000 0.00000 2.53372 R15 2.19736 -0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 -0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 -0.00000 0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 -0.00000 -0.00000 0.00000 -0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 -0.00000 0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 -0.00000 0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 0.00000 0.00000 2.64454 R28 2.60667 -0.00000 -0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 0.00000 -0.00000 2.05951 R30 2.58315 -0.00000 -0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.549984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184287 5.327270 7.763832 2 9 0 -0.091045 7.405869 1.286566 3 9 0 2.995553 10.136958 4.854868 4 8 0 2.694542 5.903337 5.077578 5 1 0 1.744037 5.734029 5.026044 6 7 0 4.827398 6.201743 1.542021 7 7 0 4.811184 8.212060 2.581784 8 7 0 4.680978 7.209790 3.479012 9 7 0 1.876912 7.709044 8.781206 10 7 0 -0.081255 9.166745 15.977937 11 6 0 4.898790 7.555529 1.439858 12 6 0 4.681031 6.023320 2.841298 13 6 0 4.408457 7.491495 4.862920 14 6 0 2.904466 7.296049 5.174688 15 6 0 2.055715 8.087007 4.125158 16 6 0 1.302612 7.385025 3.180508 17 6 0 0.628573 8.093685 2.194385 18 6 0 0.631434 9.492806 2.165032 19 6 0 1.414045 10.162249 3.082686 20 6 0 2.129861 9.476746 4.024082 21 6 0 2.547316 7.824946 6.503932 22 6 0 2.193386 7.100949 7.629115 23 6 0 1.759421 5.486597 9.392354 24 6 0 1.643065 6.831175 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209722 6.440082 12.204946 27 6 0 0.859484 6.913507 13.460358 28 6 0 0.573986 8.275059 13.633225 29 6 0 0.643953 9.155313 12.543749 30 6 0 0.994615 8.671398 11.293310 31 6 0 0.212723 8.767193 14.926258 32 1 0 5.026494 8.072725 0.498835 33 1 0 4.572953 5.083870 3.362219 34 1 0 1.278167 6.302168 3.151689 35 1 0 -0.021711 10.001342 1.456122 36 1 0 2.557259 8.902119 6.630346 37 1 0 1.596413 4.609770 10.005158 38 1 0 1.441318 5.386085 12.091003 39 1 0 0.809391 6.238535 14.308304 40 1 0 0.422248 10.208162 12.684331 41 1 0 1.051675 9.341824 10.442550 42 1 0 4.706676 8.519518 5.056609 43 1 0 4.980611 6.812646 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173053 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802635 4.488460 4.580543 0.966840 0.000000 6 N 6.816280 5.070134 5.460452 4.139842 4.675926 7 N 6.486618 5.134139 3.488361 4.004918 4.639227 8 N 5.304435 5.255233 3.647184 2.864989 3.632740 9 N 2.608137 7.754638 4.749974 4.200709 4.244948 10 N 9.345895 14.796525 11.581481 11.712075 11.621497 11 C 7.233693 4.994433 4.684910 4.563054 5.111854 12 C 5.563233 5.205895 4.880300 2.993574 3.671884 13 C 4.248069 5.748318 2.999140 2.346451 3.196002 14 C 3.331428 4.909444 2.860305 1.411788 1.951563 15 C 4.568657 3.623553 2.370247 2.466499 2.538748 16 C 5.100841 2.351538 3.639048 2.780602 2.515283 17 C 6.410307 1.347248 4.105573 4.168772 3.851042 18 C 7.149098 2.376759 3.638572 5.061979 4.853007 19 C 6.773731 3.617869 2.375381 4.874177 4.847129 20 C 5.586309 4.088393 1.369492 3.768020 3.893677 21 C 2.820908 5.861526 2.875018 2.397653 2.683532 22 C 1.778812 6.748299 4.190139 2.862826 2.974285 23 C 1.690555 8.532973 6.613823 4.434570 4.373342 24 C 2.562912 8.675264 6.073662 4.894889 4.867587 25 C 3.991944 9.916745 7.073834 6.352126 6.299989 26 C 4.680985 11.037924 8.419010 7.300148 7.233301 27 C 6.059840 12.220767 9.434399 8.640537 8.562200 28 C 6.762567 12.395070 9.294633 9.128029 9.050383 29 C 6.314598 11.415995 8.100156 8.397855 8.332543 30 C 5.005570 10.144711 6.899648 7.013361 6.961925 31 C 8.186604 13.710823 10.538182 10.552611 10.467056 32 H 8.270178 5.220577 5.230756 5.577556 6.061323 33 H 5.013898 5.608288 5.499990 2.672529 3.345711 34 H 4.800349 2.563509 4.533856 2.423682 2.013212 35 H 8.154789 2.601929 4.546840 6.106277 5.837137 36 H 3.768746 6.148843 2.206637 3.379738 3.643063 37 H 2.425684 9.310184 7.683286 5.211549 5.106597 38 H 4.390885 11.097906 8.794776 7.143266 7.079997 39 H 6.749138 13.104928 10.456790 9.427219 9.342829 40 H 7.151167 11.748419 8.241811 9.030920 8.967405 41 H 4.957316 9.427925 5.969345 6.580663 6.544776 42 H 4.886916 6.202545 2.363209 3.300534 4.066585 43 H 3.892407 6.620151 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533248 14.293505 13.517827 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451621 12 C 1.319613 2.207911 1.346993 6.781391 14.322422 13 C 3.587108 2.425899 1.438342 4.670012 12.104031 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674784 12.092181 16 C 4.063116 3.654112 3.396052 5.639382 12.994761 17 C 4.651361 4.202181 4.342064 6.715096 13.843468 18 C 5.368924 4.391389 4.830891 6.964681 13.835121 19 C 5.450709 3.949011 4.421191 6.221382 13.019772 20 C 4.915585 3.296838 3.456065 5.081238 12.160583 21 C 5.696852 4.545129 3.752475 2.376732 9.923033 22 C 6.693229 5.793357 4.839764 1.340615 8.896309 23 C 8.458820 7.945140 6.817074 2.307938 7.765403 24 C 8.842585 7.973418 6.993910 1.340788 6.855671 25 C 10.263057 9.273006 8.353910 2.435303 5.386327 26 C 11.262431 10.426681 9.422526 3.711792 4.830815 27 C 12.581642 11.646697 10.692000 4.854122 3.507174 28 C 12.984120 11.836053 11.005009 5.055697 2.592704 29 C 12.135189 10.839570 10.111977 4.215283 3.509943 30 C 10.764621 9.521968 8.762923 2.831120 4.832038 31 C 14.388001 13.184841 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336724 33 H 2.151163 3.232863 2.131864 6.597394 14.053037 34 H 3.898482 4.056438 3.536954 5.833460 13.212360 35 H 6.161022 5.274990 5.830963 7.906722 14.545900 36 H 6.191657 4.684785 4.159936 2.551960 9.716442 37 H 9.197735 8.855378 7.672367 3.343985 7.697706 38 H 11.109089 10.476992 9.380175 4.067018 5.632040 39 H 13.383712 12.546729 11.541495 5.818145 3.486450 40 H 12.633599 11.194133 10.576621 4.857573 3.490832 41 H 10.165412 8.786461 8.136846 2.471244 5.652848 42 H 4.211767 2.496038 2.050575 4.747322 11.942303 43 H 4.007750 3.240815 2.081294 4.604669 11.872321 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577622 2.536596 1.564450 0.000000 16 C 3.998929 3.658281 3.533854 2.559416 1.397250 17 C 4.369632 4.596447 4.665966 3.833813 2.400972 18 C 4.742283 5.375304 5.054676 4.364681 2.801240 19 C 4.651593 5.278465 4.389608 3.848757 2.409381 20 C 4.246911 4.453492 3.136378 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769989 5.502077 3.565235 2.562794 3.642661 23 C 8.796493 7.193066 5.617186 4.730111 5.881604 24 C 8.970544 7.606005 5.668890 4.785320 5.794921 25 C 10.326593 9.031667 6.987859 6.152008 7.068649 26 C 11.434184 9.995078 8.077296 7.282126 8.289212 27 C 12.697268 11.320826 9.319078 8.542869 9.484410 28 C 12.957617 11.764516 9.603926 8.828162 9.624667 29 C 11.998306 10.965625 8.714064 7.929050 8.602733 30 C 10.657310 9.593669 7.375392 6.555658 7.269790 31 C 14.328654 13.173491 10.977356 10.222664 10.978298 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310986 3.992166 34 H 4.196450 3.428350 3.760523 2.779420 2.176666 35 H 5.494870 6.313410 6.126336 5.450583 3.886404 36 H 5.851259 5.211024 2.922428 2.195212 2.681775 37 H 9.640931 7.926782 6.531044 5.679836 6.846643 38 H 11.406467 9.821347 8.092085 7.322853 8.433691 39 H 13.566671 12.104881 10.185208 9.430303 10.424329 40 H 12.390079 11.512403 9.189374 8.428318 8.968107 41 H 9.951864 9.053382 6.769340 5.947133 6.518596 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008715 22 C 4.545799 5.741991 6.165783 5.536149 4.317952 23 C 6.511508 7.738635 8.340038 7.860847 6.699019 24 C 6.618795 7.744166 8.118010 7.472116 6.341965 25 C 7.927736 8.971385 9.227997 8.517956 7.456453 26 C 9.074251 10.162847 10.509682 9.854537 8.774652 27 C 10.300195 11.329973 11.588321 10.888432 9.860394 28 C 10.515815 11.440408 11.532808 10.750864 9.808182 29 C 9.551861 10.403683 10.384210 9.545610 8.654246 30 C 8.219926 9.124592 9.172354 8.355412 7.401287 31 C 11.876906 12.756454 12.788695 11.985806 11.092174 32 H 4.640215 4.713496 4.910131 4.908378 4.773795 33 H 4.002932 5.097152 6.033866 5.987217 5.069923 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972039 4.904197 4.898646 3.934559 2.702864 37 H 7.373209 8.607122 9.286700 8.876029 7.729508 38 H 9.133013 10.292458 10.772463 10.196189 9.070988 39 H 11.197570 12.256480 12.573027 11.906958 10.862545 40 H 9.953280 10.702922 10.545669 9.652842 8.857247 41 H 7.525243 8.352789 8.289553 7.414311 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457426 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429706 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017355 4.726792 3.020262 2.506567 1.401971 27 C 7.216049 5.984799 4.403933 3.776173 2.422203 28 C 7.411036 6.328533 5.212080 4.262997 2.793625 29 C 6.470862 5.547502 4.963370 3.756133 2.422469 30 C 5.105439 4.162894 3.787021 2.477020 1.402691 31 C 8.790548 7.742589 6.616547 5.692884 4.223533 32 H 6.501454 7.733805 9.821227 9.944516 11.277494 33 H 4.635414 5.285580 6.666384 7.256882 8.706703 34 H 3.894499 4.639291 6.312104 6.646748 8.019776 35 H 6.067700 7.171107 9.302641 9.049699 10.103848 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934248 38 H 6.195695 4.838885 2.719191 2.743830 2.166940 39 H 8.151399 6.875374 5.063057 4.654782 3.407539 40 H 6.956505 6.192488 5.909173 4.626395 3.408205 41 H 4.477786 3.773650 4.057905 2.666284 2.149701 42 H 2.690727 3.866103 6.056699 5.867435 7.059313 43 H 2.820215 3.519232 5.223515 5.417528 6.738202 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420399 13.664144 13.870038 12.863072 11.538420 33 H 9.557430 10.913746 11.474711 10.784906 9.411539 34 H 9.054566 10.335264 10.688815 9.836333 8.484082 35 H 11.390181 12.426299 12.313275 11.139764 9.978574 36 H 6.241286 7.313418 7.305265 6.220385 4.923243 37 H 2.887670 4.217663 5.257621 5.292786 4.303292 38 H 1.085141 2.132295 3.387756 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225051 9.381000 9.523510 8.542086 7.259402 43 H 7.701629 8.964464 9.365191 8.597063 7.273644 31 32 33 34 35 31 C 0.000000 32 H 15.225150 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076920 4.921632 3.519118 0.000000 35 H 13.528586 5.488200 6.994689 4.271828 0.000000 36 H 8.621903 6.661864 5.415044 4.527347 5.884893 37 H 6.589081 10.683056 7.294738 7.066508 10.235887 38 H 4.580394 12.427787 9.278478 8.987612 11.685108 39 H 2.670579 14.555056 11.632474 11.166641 13.417453 40 H 2.673299 13.200207 11.418778 10.337342 11.238885 41 H 4.597573 10.783657 8.981128 7.902370 9.074305 42 H 10.847439 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779360 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589886 2.231024 0.000000 39 H 8.312688 4.667906 2.458135 0.000000 40 H 6.550935 6.316536 4.964169 4.306403 0.000000 41 H 4.122259 4.783345 4.303149 4.963181 2.484412 42 H 2.691287 7.031927 8.364429 10.294931 8.910106 43 H 3.393564 6.049972 7.615994 9.762961 9.160961 41 42 43 41 H 0.000000 42 H 6.560761 0.000000 43 H 6.801643 1.784663 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): 0.3397145 0.0578700 0.0550342 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 2815.7464993092 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016673592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000015 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2647 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2343 1507. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000627 -0.000000042 -0.000000111 2 9 -0.000000703 -0.000000216 0.000000292 3 9 -0.000000827 0.000000318 0.000000049 4 8 0.000000149 0.000000220 -0.000000155 5 1 0.000000165 0.000000000 -0.000000040 6 7 -0.000000397 0.000000887 -0.000000424 7 7 -0.000000720 0.000000825 -0.000000320 8 7 -0.000000361 0.000000759 -0.000000356 9 7 0.000000229 -0.000000149 0.000000040 10 7 0.000000849 -0.000000984 0.000000374 11 6 -0.000000718 0.000000901 -0.000000360 12 6 -0.000000186 0.000000781 -0.000000424 13 6 -0.000000258 0.000000613 -0.000000306 14 6 -0.000000158 0.000000276 -0.000000132 15 6 -0.000000485 0.000000085 0.000000041 16 6 -0.000000448 -0.000000000 0.000000106 17 6 -0.000000732 -0.000000075 0.000000235 18 6 -0.000001060 -0.000000097 0.000000313 19 6 -0.000001121 0.000000016 0.000000198 20 6 -0.000000826 0.000000133 0.000000087 21 6 -0.000000104 0.000000107 -0.000000050 22 6 0.000000192 -0.000000043 -0.000000008 23 6 0.000000806 -0.000000231 -0.000000054 24 6 0.000000543 -0.000000278 0.000000020 25 6 0.000000621 -0.000000426 0.000000111 26 6 0.000000961 -0.000000501 0.000000058 27 6 0.000001019 -0.000000650 0.000000134 28 6 0.000000734 -0.000000712 0.000000256 29 6 0.000000397 -0.000000629 0.000000281 30 6 0.000000345 -0.000000489 0.000000199 31 6 0.000000789 -0.000000853 0.000000342 32 1 -0.000000960 0.000000983 -0.000000353 33 1 0.000000099 0.000000730 -0.000000450 34 1 -0.000000207 0.000000002 0.000000050 35 1 -0.000001261 -0.000000219 0.000000425 36 1 -0.000000336 0.000000111 0.000000020 37 1 0.000001091 -0.000000283 -0.000000083 38 1 0.000001183 -0.000000432 -0.000000022 39 1 0.000001284 -0.000000696 0.000000111 40 1 0.000000176 -0.000000690 0.000000369 41 1 0.000000076 -0.000000436 0.000000238 42 1 -0.000000459 0.000000672 -0.000000289 43 1 -0.000000008 0.000000709 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000009 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 69 DE= 2.86D-11 DEPred=-1.55D-12 R=-1.85D+01 Trust test=-1.85D+01 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 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 0 Eigenvalues --- 0.00032 0.00254 0.00567 0.00613 0.01065 Eigenvalues --- 0.01305 0.01342 0.01524 0.01582 0.01794 Eigenvalues --- 0.01826 0.01833 0.01908 0.02021 0.02055 Eigenvalues --- 0.02062 0.02084 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02170 0.02195 0.02200 0.02289 Eigenvalues --- 0.02356 0.02377 0.02452 0.02464 0.02515 Eigenvalues --- 0.02566 0.04002 0.04664 0.05392 0.05530 Eigenvalues --- 0.05743 0.06214 0.06529 0.07266 0.07330 Eigenvalues --- 0.08131 0.08336 0.09259 0.12659 0.13216 Eigenvalues --- 0.14905 0.15640 0.15843 0.15863 0.15967 Eigenvalues --- 0.15996 0.16004 0.16010 0.16013 0.16142 Eigenvalues --- 0.16273 0.16455 0.19176 0.21127 0.22028 Eigenvalues --- 0.22984 0.22998 0.23403 0.23608 0.23763 Eigenvalues --- 0.23947 0.24406 0.24706 0.24887 0.24930 Eigenvalues --- 0.25042 0.25309 0.25795 0.25970 0.25997 Eigenvalues --- 0.26986 0.30336 0.32470 0.33471 0.34340 Eigenvalues --- 0.34445 0.34902 0.35073 0.35265 0.35298 Eigenvalues --- 0.35317 0.35386 0.35420 0.35617 0.35781 Eigenvalues --- 0.35956 0.36005 0.36388 0.37409 0.40091 Eigenvalues --- 0.40692 0.41254 0.41566 0.42079 0.42359 Eigenvalues --- 0.43311 0.43750 0.44950 0.45109 0.45475 Eigenvalues --- 0.45815 0.46506 0.46724 0.46878 0.48493 Eigenvalues --- 0.49226 0.51353 0.51888 0.52259 0.53166 Eigenvalues --- 0.53764 0.54083 0.54426 0.56449 0.57434 Eigenvalues --- 0.60253 0.66573 1.26213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.55633857D-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: 0.45110 0.54890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 -0.00000 0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 -0.00000 0.00000 -0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 -0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 -0.00000 0.00000 0.00000 2.66789 R7 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 -0.00000 -0.00000 0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 -0.00000 0.00000 -0.00000 2.71807 R13 2.53340 -0.00000 -0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 -0.00000 0.00000 0.00000 2.53372 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 -0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 0.00000 0.00000 -0.00000 0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 0.00000 -0.00000 0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 0.00000 -0.00000 0.00000 2.58315 R31 2.61539 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.01041 D95 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 -0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D106 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.174776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184289 5.327270 7.763833 2 9 0 -0.091045 7.405863 1.286566 3 9 0 2.995548 10.136959 4.854868 4 8 0 2.694544 5.903337 5.077579 5 1 0 1.744040 5.734028 5.026044 6 7 0 4.827400 6.201745 1.542021 7 7 0 4.811183 8.212063 2.581784 8 7 0 4.680978 7.209793 3.479012 9 7 0 1.876911 7.709044 8.781206 10 7 0 -0.081252 9.166746 15.977937 11 6 0 4.898790 7.555532 1.439859 12 6 0 4.681033 6.023322 2.841299 13 6 0 4.408457 7.491498 4.862920 14 6 0 2.904466 7.296050 5.174688 15 6 0 2.055714 8.087006 4.125158 16 6 0 1.302612 7.385023 3.180507 17 6 0 0.628572 8.093681 2.194385 18 6 0 0.631431 9.492802 2.165031 19 6 0 1.414041 10.162246 3.082685 20 6 0 2.129858 9.476745 4.024081 21 6 0 2.547315 7.824946 6.503932 22 6 0 2.193386 7.100949 7.629115 23 6 0 1.759422 5.486597 9.392354 24 6 0 1.643065 6.831175 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209711 6.440080 12.204944 27 6 0 0.859473 6.913505 13.460356 28 6 0 0.573987 8.275060 13.633225 29 6 0 0.643964 9.155315 12.543751 30 6 0 0.994626 8.671400 11.293312 31 6 0 0.212725 8.767194 14.926258 32 1 0 5.026493 8.072727 0.498835 33 1 0 4.572957 5.083873 3.362220 34 1 0 1.278169 6.302166 3.151689 35 1 0 -0.021715 10.001336 1.456121 36 1 0 2.557257 8.902120 6.630346 37 1 0 1.596416 4.609770 10.005158 38 1 0 1.441297 5.386081 12.090999 39 1 0 0.809372 6.238532 14.308301 40 1 0 0.422267 10.208166 12.684334 41 1 0 1.051694 9.341827 10.442554 42 1 0 4.706675 8.519521 5.056608 43 1 0 4.980612 6.812650 5.499973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173053 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802634 4.488459 4.580543 0.966840 0.000000 6 N 6.816280 5.070134 5.460453 4.139841 4.675926 7 N 6.486619 5.134139 3.488361 4.004917 4.639227 8 N 5.304435 5.255233 3.647185 2.864989 3.632739 9 N 2.608137 7.754638 4.749974 4.200709 4.244949 10 N 9.345896 14.796527 11.581480 11.712075 11.621498 11 C 7.233693 4.994432 4.684911 4.563053 5.111854 12 C 5.563233 5.205895 4.880300 2.993574 3.671884 13 C 4.248070 5.748318 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860305 1.411788 1.951563 15 C 4.568657 3.623553 2.370247 2.466499 2.538748 16 C 5.100840 2.351538 3.639048 2.780602 2.515283 17 C 6.410307 1.347248 4.105573 4.168772 3.851042 18 C 7.149098 2.376759 3.638572 5.061979 4.853006 19 C 6.773730 3.617869 2.375381 4.874177 4.847129 20 C 5.586309 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861526 2.875018 2.397653 2.683532 22 C 1.778812 6.748299 4.190139 2.862826 2.974285 23 C 1.690555 8.532972 6.613823 4.434570 4.373342 24 C 2.562912 8.675263 6.073662 4.894889 4.867587 25 C 3.991944 9.916745 7.073834 6.352126 6.299990 26 C 4.680985 11.037920 8.419011 7.300148 7.233300 27 C 6.059840 12.220764 9.434400 8.640537 8.562199 28 C 6.762567 12.395071 9.294632 9.128029 9.050384 29 C 6.314599 11.416000 8.100154 8.397855 8.332545 30 C 5.005570 10.144715 6.899646 7.013362 6.961928 31 C 8.186604 13.710825 10.538181 10.552611 10.467057 32 H 8.270178 5.220576 5.230756 5.577556 6.061322 33 H 5.013898 5.608288 5.499991 2.672529 3.345711 34 H 4.800348 2.563509 4.533856 2.423682 2.013212 35 H 8.154789 2.601929 4.546840 6.106277 5.837136 36 H 3.768746 6.148843 2.206637 3.379738 3.643064 37 H 2.425684 9.310184 7.683286 5.211549 5.106597 38 H 4.390885 11.097900 8.794779 7.143266 7.079994 39 H 6.749138 13.104923 10.456792 9.427219 9.342828 40 H 7.151168 11.748426 8.241807 9.030920 8.967408 41 H 4.957317 9.427933 5.969341 6.580663 6.544780 42 H 4.886917 6.202545 2.363210 3.300534 4.066585 43 H 3.892408 6.620151 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533247 14.293504 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451620 12 C 1.319613 2.207911 1.346993 6.781391 14.322421 13 C 3.587108 2.425899 1.438342 4.670012 12.104030 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674784 12.092181 16 C 4.063116 3.654112 3.396052 5.639382 12.994761 17 C 4.651361 4.202181 4.342064 6.715096 13.843469 18 C 5.368925 4.391389 4.830891 6.964681 13.835122 19 C 5.450710 3.949011 4.421192 6.221382 13.019772 20 C 4.915585 3.296839 3.456065 5.081238 12.160583 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839764 1.340615 8.896309 23 C 8.458820 7.945141 6.817074 2.307938 7.765404 24 C 8.842585 7.973418 6.993910 1.340788 6.855671 25 C 10.263057 9.273006 8.353910 2.435303 5.386328 26 C 11.262433 10.426683 9.422528 3.711793 4.830815 27 C 12.581643 11.646698 10.692002 4.854123 3.507174 28 C 12.984120 11.836053 11.005009 5.055697 2.592704 29 C 12.135187 10.839567 10.111975 4.215282 3.509943 30 C 10.764619 9.521965 8.762920 2.831119 4.832038 31 C 14.388000 13.184841 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336724 33 H 2.151163 3.232863 2.131864 6.597394 14.053037 34 H 3.898481 4.056437 3.536953 5.833460 13.212361 35 H 6.161022 5.274990 5.830963 7.906722 14.545901 36 H 6.191657 4.684785 4.159935 2.551960 9.716441 37 H 9.197735 8.855378 7.672368 3.343985 7.697707 38 H 11.109093 10.476997 9.380180 4.067020 5.632040 39 H 13.383714 12.546733 11.541498 5.818146 3.486450 40 H 12.633596 11.194129 10.576616 4.857572 3.490832 41 H 10.165409 8.786456 8.136841 2.471243 5.652848 42 H 4.211767 2.496038 2.050575 4.747322 11.942302 43 H 4.007750 3.240815 2.081294 4.604669 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577622 2.536596 1.564450 0.000000 16 C 3.998929 3.658281 3.533854 2.559416 1.397250 17 C 4.369632 4.596447 4.665966 3.833813 2.400972 18 C 4.742283 5.375305 5.054676 4.364681 2.801240 19 C 4.651593 5.278465 4.389608 3.848757 2.409381 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769989 5.502077 3.565235 2.562794 3.642660 23 C 8.796494 7.193066 5.617186 4.730111 5.881604 24 C 8.970544 7.606005 5.668891 4.785320 5.794921 25 C 10.326593 9.031667 6.987859 6.152008 7.068649 26 C 11.434186 9.995080 8.077299 7.282127 8.289211 27 C 12.697269 11.320827 9.319080 8.542870 9.484409 28 C 12.957617 11.764516 9.603925 8.828162 9.624667 29 C 11.998304 10.965623 8.714061 7.929050 8.602734 30 C 10.657308 9.593667 7.375388 6.555657 7.269791 31 C 14.328654 13.173491 10.977356 10.222664 10.978298 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310986 3.992167 34 H 4.196450 3.428350 3.760522 2.779420 2.176666 35 H 5.494871 6.313411 6.126336 5.450583 3.886404 36 H 5.851259 5.211024 2.922428 2.195212 2.681775 37 H 9.640931 7.926782 6.531044 5.679836 6.846643 38 H 11.406471 9.821351 8.092091 7.322855 8.433690 39 H 13.566674 12.104884 10.185212 9.430304 10.424328 40 H 12.390075 11.512400 9.189369 8.428316 8.968108 41 H 9.951860 9.053378 6.769334 5.947132 6.518598 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008715 22 C 4.545799 5.741990 6.165782 5.536149 4.317952 23 C 6.511507 7.738634 8.340038 7.860846 6.699019 24 C 6.618794 7.744166 8.118010 7.472116 6.341965 25 C 7.927736 8.971385 9.227997 8.517956 7.456453 26 C 9.074249 10.162845 10.509679 9.854536 8.774652 27 C 10.300194 11.329971 11.588319 10.888431 9.860393 28 C 10.515815 11.440409 11.532808 10.750864 9.808182 29 C 9.551863 10.403686 10.384213 9.545612 8.654246 30 C 8.219928 9.124595 9.172356 8.355413 7.401287 31 C 11.876907 12.756455 12.788695 11.985806 11.092174 32 H 4.640215 4.713495 4.910131 4.908378 4.773795 33 H 4.002933 5.097152 6.033866 5.987217 5.069923 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904197 4.898647 3.934559 2.702865 37 H 7.373209 8.607121 9.286699 8.876029 7.729508 38 H 9.133010 10.292454 10.772459 10.196187 9.070988 39 H 11.197567 12.256477 12.573024 11.906956 10.862545 40 H 9.953284 10.702927 10.545674 9.652844 8.857247 41 H 7.525248 8.352795 8.289559 7.414314 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457426 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429706 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017356 4.726793 3.020261 2.506567 1.401971 27 C 7.216050 5.984800 4.403933 3.776174 2.422203 28 C 7.411036 6.328533 5.212080 4.262997 2.793625 29 C 6.470861 5.547502 4.963371 3.756133 2.422469 30 C 5.105438 4.162893 3.787021 2.477020 1.402691 31 C 8.790548 7.742589 6.616547 5.692885 4.223533 32 H 6.501454 7.733805 9.821227 9.944517 11.277494 33 H 4.635414 5.285580 6.666384 7.256882 8.706703 34 H 3.894499 4.639291 6.312104 6.646748 8.019776 35 H 6.067700 7.171107 9.302640 9.049699 10.103848 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934249 38 H 6.195697 4.838886 2.719190 2.743830 2.166940 39 H 8.151401 6.875375 5.063056 4.654782 3.407539 40 H 6.956503 6.192487 5.909174 4.626395 3.408206 41 H 4.477784 3.773649 4.057906 2.666284 2.149701 42 H 2.690727 3.866104 6.056700 5.867435 7.059314 43 H 2.820215 3.519232 5.223515 5.417529 6.738202 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420400 13.664146 13.870038 12.863070 11.538419 33 H 9.557431 10.913747 11.474711 10.784904 9.411538 34 H 9.054564 10.335263 10.688816 9.836336 8.484085 35 H 11.390178 12.426297 12.313276 11.139768 9.978578 36 H 6.241287 7.313419 7.305265 6.220383 4.923242 37 H 2.887669 4.217662 5.257622 5.292788 4.303293 38 H 1.085141 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225055 9.381003 9.523509 8.542082 7.259398 43 H 7.701633 8.964467 9.365190 8.597059 7.273639 31 32 33 34 35 31 C 0.000000 32 H 15.225150 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076921 4.921631 3.519118 0.000000 35 H 13.528587 5.488200 6.994689 4.271828 0.000000 36 H 8.621903 6.661865 5.415044 4.527348 5.884894 37 H 6.589082 10.683056 7.294738 7.066507 10.235887 38 H 4.580394 12.427790 9.278482 8.987608 11.685103 39 H 2.670579 14.555059 11.632476 11.166638 13.417449 40 H 2.673299 13.200204 11.418775 10.337346 11.238891 41 H 4.597573 10.783653 8.981125 7.902375 9.074311 42 H 10.847438 4.590774 3.833081 4.505556 6.125109 43 H 10.742805 5.157643 2.779360 4.413968 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589889 2.231021 0.000000 39 H 8.312689 4.667906 2.458135 0.000000 40 H 6.550933 6.316538 4.964169 4.306403 0.000000 41 H 4.122256 4.783347 4.303149 4.963181 2.484412 42 H 2.691287 7.031928 8.364436 10.294935 8.910099 43 H 3.393564 6.049972 7.616002 9.762966 9.160955 41 42 43 41 H 0.000000 42 H 6.560753 0.000000 43 H 6.801635 1.784663 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): 0.3397145 0.0578700 0.0550342 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 2815.7464858286 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016538833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3307 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3052 2927. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000622 -0.000000038 -0.000000109 2 9 -0.000000708 -0.000000226 0.000000285 3 9 -0.000000780 0.000000354 0.000000088 4 8 0.000000135 0.000000228 -0.000000155 5 1 0.000000168 -0.000000007 -0.000000044 6 7 -0.000000401 0.000000880 -0.000000426 7 7 -0.000000712 0.000000820 -0.000000325 8 7 -0.000000366 0.000000766 -0.000000361 9 7 0.000000238 -0.000000169 -0.000000010 10 7 0.000000849 -0.000000987 0.000000368 11 6 -0.000000717 0.000000912 -0.000000350 12 6 -0.000000184 0.000000773 -0.000000422 13 6 -0.000000267 0.000000621 -0.000000290 14 6 -0.000000163 0.000000309 -0.000000109 15 6 -0.000000481 0.000000017 0.000000047 16 6 -0.000000436 0.000000022 0.000000115 17 6 -0.000000718 -0.000000053 0.000000258 18 6 -0.000001079 -0.000000159 0.000000290 19 6 -0.000001140 0.000000140 0.000000161 20 6 -0.000000855 0.000000038 0.000000082 21 6 -0.000000110 0.000000085 -0.000000040 22 6 0.000000197 0.000000000 0.000000008 23 6 0.000000810 -0.000000258 -0.000000070 24 6 0.000000562 -0.000000248 -0.000000011 25 6 0.000000615 -0.000000430 0.000000132 26 6 0.000000963 -0.000000511 0.000000086 27 6 0.000001017 -0.000000607 0.000000140 28 6 0.000000729 -0.000000707 0.000000275 29 6 0.000000386 -0.000000652 0.000000320 30 6 0.000000334 -0.000000468 0.000000201 31 6 0.000000805 -0.000000873 0.000000287 32 1 -0.000000960 0.000000984 -0.000000356 33 1 0.000000097 0.000000731 -0.000000451 34 1 -0.000000208 0.000000007 0.000000052 35 1 -0.000001258 -0.000000215 0.000000430 36 1 -0.000000334 0.000000091 0.000000018 37 1 0.000001086 -0.000000285 -0.000000081 38 1 0.000001196 -0.000000428 -0.000000021 39 1 0.000001298 -0.000000692 0.000000104 40 1 0.000000165 -0.000000700 0.000000359 41 1 0.000000064 -0.000000440 0.000000232 42 1 -0.000000455 0.000000663 -0.000000292 43 1 -0.000000006 0.000000711 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001298 RMS 0.000000517 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 0.000000017 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 70 DE= -9.09D-12 DEPred=-1.17D-12 R= 7.74D+00 Trust test= 7.74D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -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 0 Eigenvalues --- 0.00044 0.00212 0.00568 0.00609 0.01061 Eigenvalues --- 0.01298 0.01342 0.01519 0.01581 0.01794 Eigenvalues --- 0.01819 0.01831 0.01902 0.02021 0.02052 Eigenvalues --- 0.02062 0.02080 0.02123 0.02128 0.02165 Eigenvalues --- 0.02166 0.02170 0.02195 0.02200 0.02289 Eigenvalues --- 0.02357 0.02379 0.02452 0.02464 0.02517 Eigenvalues --- 0.02569 0.04001 0.04660 0.05387 0.05530 Eigenvalues --- 0.05743 0.06195 0.06521 0.07275 0.07323 Eigenvalues --- 0.08129 0.08336 0.09247 0.12654 0.13220 Eigenvalues --- 0.14889 0.15627 0.15844 0.15850 0.15967 Eigenvalues --- 0.15997 0.16004 0.16010 0.16013 0.16142 Eigenvalues --- 0.16274 0.16455 0.19189 0.21080 0.22026 Eigenvalues --- 0.22981 0.22996 0.23405 0.23592 0.23764 Eigenvalues --- 0.23946 0.24393 0.24689 0.24893 0.24931 Eigenvalues --- 0.25044 0.25311 0.25793 0.25968 0.25995 Eigenvalues --- 0.26975 0.30332 0.32433 0.33474 0.34343 Eigenvalues --- 0.34426 0.34900 0.35069 0.35266 0.35297 Eigenvalues --- 0.35317 0.35387 0.35420 0.35615 0.35779 Eigenvalues --- 0.35954 0.36005 0.36360 0.37416 0.40103 Eigenvalues --- 0.40680 0.41249 0.41579 0.42076 0.42360 Eigenvalues --- 0.43304 0.43736 0.44949 0.45058 0.45473 Eigenvalues --- 0.45828 0.46505 0.46712 0.46873 0.48504 Eigenvalues --- 0.49232 0.51350 0.51890 0.52257 0.53177 Eigenvalues --- 0.53803 0.54088 0.54468 0.56458 0.57416 Eigenvalues --- 0.60227 0.66478 1.26224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.05726456D-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= 4.38674872D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 -0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 -0.00000 0.00000 0.00000 0.00000 2.53340 R14 2.53372 0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 -0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 -0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65013 -0.00000 0.00000 0.00000 0.00000 2.65014 R43 2.70214 -0.00000 0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 0.00000 0.00000 0.00000 0.00000 2.61898 R45 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 -0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 0.00000 0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 -0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91656 0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 -0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 -0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 -0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 -0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 -0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 -0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 -0.00000 0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 -0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90507 0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 0.00000 0.00000 -0.00000 -0.00000 1.95144 A26 1.86713 -0.00000 0.00000 0.00000 0.00000 1.86713 A27 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A28 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A29 2.07149 -0.00000 0.00000 -0.00000 -0.00000 2.07149 A30 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A31 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A32 2.07156 -0.00000 0.00000 0.00000 0.00000 2.07156 A33 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A34 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A35 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A37 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 A38 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A39 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A40 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 A41 2.10255 -0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A43 2.22333 0.00000 0.00000 -0.00000 -0.00000 2.22333 A44 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A45 2.01210 -0.00000 0.00000 0.00000 0.00000 2.01210 A46 1.96708 0.00000 0.00000 0.00000 0.00000 1.96708 A47 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 A48 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A49 1.94895 -0.00000 0.00000 -0.00000 -0.00000 1.94895 A50 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A51 2.23157 0.00000 0.00000 -0.00000 -0.00000 2.23157 A52 2.00110 0.00000 0.00000 0.00000 0.00000 2.00110 A53 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A54 2.18674 -0.00000 0.00000 -0.00000 -0.00000 2.18674 A55 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A56 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08168 -0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10471 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A59 2.10629 -0.00000 0.00000 -0.00000 -0.00000 2.10629 A60 2.07211 0.00000 0.00000 0.00000 0.00000 2.07212 A61 2.08825 0.00000 0.00000 -0.00000 -0.00000 2.08825 A62 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A64 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A65 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A68 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 -0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A71 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A73 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D2 3.07903 -0.00000 0.00000 -0.00000 -0.00000 3.07903 D3 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12417 0.00000 0.00000 -0.00001 -0.00001 3.12416 D5 -2.87971 0.00000 0.00000 -0.00001 -0.00001 -2.87972 D6 -0.81822 0.00000 0.00000 -0.00001 -0.00001 -0.81822 D7 1.28149 -0.00000 0.00000 -0.00000 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0.01235 0.00000 0.00000 0.00000 0.00000 0.01235 D27 -3.07621 0.00000 0.00000 0.00000 0.00000 -3.07621 D28 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D29 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13960 D30 1.20772 -0.00000 0.00000 0.00000 0.00000 1.20773 D31 -0.88532 -0.00000 0.00000 0.00000 0.00000 -0.88532 D32 -2.94760 -0.00000 0.00000 -0.00000 -0.00000 -2.94760 D33 -2.99460 0.00000 0.00000 0.00000 0.00000 -2.99460 D34 1.19554 -0.00000 0.00000 0.00000 0.00000 1.19554 D35 -0.86674 -0.00000 0.00000 -0.00000 -0.00000 -0.86674 D36 -0.89469 0.00000 0.00000 0.00000 0.00000 -0.89469 D37 -2.98774 0.00000 0.00000 0.00000 0.00000 -2.98774 D38 1.23317 0.00000 0.00000 -0.00000 -0.00000 1.23317 D39 -0.08496 0.00000 0.00000 -0.00000 -0.00000 -0.08496 D40 -3.11752 0.00000 0.00000 -0.00000 -0.00000 -3.11752 D41 1.93042 -0.00000 0.00000 -0.00000 -0.00000 1.93042 D42 -1.10213 -0.00000 0.00000 -0.00000 -0.00000 -1.10213 D43 -2.23834 0.00000 0.00000 -0.00000 -0.00000 -2.23834 D44 1.01229 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-3.12984 D63 -3.10546 0.00000 0.00000 -0.00000 -0.00000 -3.10546 D64 0.09118 -0.00000 0.00000 -0.00000 -0.00000 0.09118 D65 0.09010 0.00000 0.00000 -0.00000 -0.00000 0.09010 D66 -2.99644 -0.00000 0.00000 -0.00000 -0.00000 -2.99644 D67 -0.03922 -0.00000 0.00000 0.00000 0.00000 -0.03922 D68 3.04468 0.00000 0.00000 0.00000 0.00000 3.04468 D69 3.04017 0.00000 0.00000 0.00000 0.00000 3.04017 D70 -0.04410 0.00000 0.00000 0.00000 0.00000 -0.04410 D71 0.07166 0.00000 0.00000 0.00000 0.00000 0.07166 D72 -3.13024 0.00000 0.00000 -0.00000 -0.00000 -3.13024 D73 -3.07123 0.00000 0.00000 0.00000 0.00000 -3.07123 D74 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D75 0.00763 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13341 D77 -3.11537 0.00000 0.00000 0.00001 0.00001 -3.11536 D78 0.01041 0.00000 0.00000 0.00000 0.00000 0.01042 D79 -2.98338 0.00000 0.00000 0.00007 0.00007 -2.98331 D80 0.15602 0.00000 0.00000 0.00007 0.00007 0.15610 D81 0.17481 0.00000 0.00000 0.00008 0.00008 0.17488 D82 -2.96897 0.00000 0.00000 0.00008 0.00008 -2.96890 D83 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D84 0.01647 0.00000 0.00000 0.00001 0.00001 0.01648 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12293 0.00000 0.00000 0.00001 0.00001 -3.12292 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D89 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D90 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13841 D91 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13908 D93 3.12665 -0.00000 0.00000 -0.00001 -0.00001 3.12664 D94 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D95 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00221 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.489895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184272 5.327270 7.763831 2 9 0 -0.091039 7.405904 1.286556 3 9 0 2.995575 10.136956 4.854873 4 8 0 2.694520 5.903337 5.077575 5 1 0 1.744013 5.734039 5.026043 6 7 0 4.827386 6.201726 1.542022 7 7 0 4.811194 8.212041 2.581789 8 7 0 4.680973 7.209771 3.479015 9 7 0 1.876911 7.709046 8.781206 10 7 0 -0.081259 9.166737 15.977939 11 6 0 4.898795 7.555511 1.439863 12 6 0 4.681013 6.023302 2.841299 13 6 0 4.408453 7.491477 4.862923 14 6 0 2.904459 7.296047 5.174687 15 6 0 2.055719 8.087015 4.125156 16 6 0 1.302611 7.385043 3.180502 17 6 0 0.628583 8.093711 2.194378 18 6 0 0.631460 9.492832 2.165027 19 6 0 1.414075 10.162266 3.082684 20 6 0 2.129880 9.476754 4.024082 21 6 0 2.547312 7.824945 6.503931 22 6 0 2.193379 7.100950 7.629115 23 6 0 1.759412 5.486599 9.392354 24 6 0 1.643064 6.831177 9.767296 25 6 0 1.278261 7.310263 11.107854 26 6 0 1.209797 6.440095 12.204961 27 6 0 0.859559 6.913518 13.460374 28 6 0 0.573986 8.275056 13.633227 29 6 0 0.643879 9.155299 12.543737 30 6 0 0.994543 8.671387 11.293298 31 6 0 0.212721 8.767187 14.926260 32 1 0 5.026507 8.072707 0.498840 33 1 0 4.572923 5.083853 3.362217 34 1 0 1.278155 6.302187 3.151682 35 1 0 -0.021677 10.001376 1.456114 36 1 0 2.557262 8.902119 6.630346 37 1 0 1.596396 4.609774 10.005158 38 1 0 1.441457 5.386111 12.091027 39 1 0 0.809524 6.238556 14.308331 40 1 0 0.422116 10.208137 12.684309 41 1 0 1.051547 9.341804 10.442527 42 1 0 4.706682 8.519496 5.056613 43 1 0 4.980598 6.812621 5.499975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173064 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938510 4.250148 0.000000 5 H 2.802637 4.488464 4.580543 0.966840 0.000000 6 N 6.816277 5.070130 5.460453 4.139842 4.675930 7 N 6.486615 5.134138 3.488363 4.004919 4.639231 8 N 5.304430 5.255230 3.647186 2.864989 3.632742 9 N 2.608137 7.754645 4.749973 4.200709 4.244946 10 N 9.345893 14.796533 11.581486 11.712073 11.621492 11 C 7.233690 4.994430 4.684912 4.563055 5.111859 12 C 5.563227 5.205891 4.880300 2.993573 3.671886 13 C 4.248063 5.748317 2.999141 2.346451 3.196003 14 C 3.331428 4.909444 2.860305 1.411788 1.951563 15 C 4.568661 3.623553 2.370247 2.466499 2.538750 16 C 5.100849 2.351538 3.639048 2.780602 2.515287 17 C 6.410317 1.347248 4.105573 4.168772 3.851046 18 C 7.149107 2.376759 3.638572 5.061979 4.853010 19 C 6.773737 3.617869 2.375381 4.874177 4.847132 20 C 5.586313 4.088392 1.369492 3.768020 3.893678 21 C 2.820909 5.861527 2.875017 2.397653 2.683530 22 C 1.778812 6.748305 4.190139 2.862826 2.974283 23 C 1.690556 8.532987 6.613822 4.434570 4.373344 24 C 2.562912 8.675275 6.073661 4.894888 4.867586 25 C 3.991943 9.916755 7.073834 6.352125 6.299987 26 C 4.680984 11.037958 8.419000 7.300146 7.233309 27 C 6.059839 12.220799 9.434392 8.640536 8.562206 28 C 6.762564 12.395079 9.294636 9.128028 9.050379 29 C 6.314596 11.415981 8.100170 8.397854 8.332529 30 C 5.005567 10.144694 6.899661 7.013360 6.961911 31 C 8.186601 13.710831 10.538186 10.552609 10.467051 32 H 8.270176 5.220575 5.230758 5.577558 6.061328 33 H 5.013891 5.608283 5.499991 2.672528 3.345712 34 H 4.800357 2.563510 4.533856 2.423682 2.013217 35 H 8.154800 2.601929 4.546840 6.106278 5.837140 36 H 3.768746 6.148841 2.206636 3.379738 3.643060 37 H 2.425685 9.310199 7.683286 5.211550 5.106599 38 H 4.390884 11.097960 8.794756 7.143262 7.080014 39 H 6.749137 13.104974 10.456778 9.427217 9.342841 40 H 7.151165 11.748388 8.241833 9.030920 8.967385 41 H 4.957313 9.427885 5.969370 6.580662 6.544751 42 H 4.886910 6.202544 2.363210 3.300534 4.066585 43 H 3.892396 6.620150 3.925261 2.496272 3.444333 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961351 6.877194 6.018744 0.000000 10 N 15.533248 14.293508 13.517828 7.599490 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451623 12 C 1.319613 2.207911 1.346993 6.781389 14.322421 13 C 3.587108 2.425898 1.438342 4.670009 12.104032 14 C 4.253404 3.346312 2.457387 3.772718 11.363285 15 C 4.231907 3.160736 2.842361 4.674787 12.092185 16 C 4.063114 3.654112 3.396051 5.639387 12.994766 17 C 4.651357 4.202181 4.342062 6.715102 13.843475 18 C 5.368921 4.391388 4.830889 6.964687 13.835131 19 C 5.450707 3.949011 4.421190 6.221387 13.019781 20 C 4.915584 3.296840 3.456065 5.081241 12.160590 21 C 5.696852 4.545130 3.752475 2.376732 9.923035 22 C 6.693227 5.793356 4.839762 1.340615 8.896310 23 C 8.458816 7.945136 6.817068 2.307938 7.765399 24 C 8.842582 7.973415 6.993905 1.340788 6.855670 25 C 10.263055 9.273004 8.353906 2.435303 5.386327 26 C 11.262416 10.426662 9.422505 3.711788 4.830815 27 C 12.581630 11.646681 10.691983 4.854119 3.507174 28 C 12.984119 11.836054 11.005008 5.055698 2.592704 29 C 12.135199 10.839587 10.111993 4.215288 3.509943 30 C 10.764631 9.521985 8.762939 2.831126 4.832038 31 C 14.388000 13.184844 12.386697 6.453749 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336728 33 H 2.151163 3.232863 2.131864 6.597391 14.053035 34 H 3.898479 4.056438 3.536952 5.833464 13.212363 35 H 6.161017 5.274988 5.830960 7.906730 14.545913 36 H 6.191658 4.684787 4.159937 2.551960 9.716446 37 H 9.197732 8.855375 7.672363 3.343985 7.697698 38 H 11.109061 10.476956 9.380136 4.067009 5.632041 39 H 13.383692 12.546704 11.541467 5.818141 3.486450 40 H 12.633617 11.194164 10.576649 4.857581 3.490831 41 H 10.165433 8.786495 8.136878 2.471256 5.652848 42 H 4.211767 2.496038 2.050575 4.747318 11.942306 43 H 4.007750 3.240815 2.081294 4.604664 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196987 1.548350 0.000000 15 C 3.946692 3.577621 2.536596 1.564450 0.000000 16 C 3.998928 3.658278 3.533853 2.559416 1.397250 17 C 4.369630 4.596443 4.665965 3.833813 2.400972 18 C 4.742280 5.375301 5.054675 4.364681 2.801240 19 C 4.651592 5.278463 4.389608 3.848757 2.409382 20 C 4.246911 4.453491 3.136378 2.584443 1.395381 21 C 5.589889 4.605809 2.503588 1.474509 2.443136 22 C 6.769989 5.502075 3.565232 2.562793 3.642663 23 C 8.796490 7.193061 5.617179 4.730110 5.881609 24 C 8.970541 7.606001 5.668884 4.785319 5.794925 25 C 10.326591 9.031663 6.987854 6.152007 7.068653 26 C 11.434168 9.995060 8.077271 7.282120 8.289220 27 C 12.697255 11.320811 9.319058 8.542865 9.484418 28 C 12.957618 11.764514 9.603924 8.828163 9.624671 29 C 11.998319 10.965636 8.714082 7.929056 8.602734 30 C 10.657324 9.593680 7.375411 6.555664 7.269789 31 C 14.328656 13.173490 10.977357 10.222665 10.978302 32 H 1.081353 3.131539 4.445789 5.193249 4.687852 33 H 3.148132 1.079632 2.841799 3.310985 3.992164 34 H 4.196449 3.428346 3.760521 2.779419 2.176665 35 H 5.494867 6.313406 6.126335 5.450583 3.886404 36 H 5.851261 5.211025 2.922431 2.195212 2.681774 37 H 9.640929 7.926778 6.531038 5.679836 6.846649 38 H 11.406436 9.821314 8.092040 7.322840 8.433700 39 H 13.566650 12.104858 10.185177 9.430296 10.424339 40 H 12.390103 11.512424 9.189407 8.428328 8.968105 41 H 9.951890 9.053405 6.769379 5.947145 6.518590 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789505 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434011 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402343 2.741262 2.387804 1.366943 0.000000 21 C 3.576028 4.725040 5.027765 4.295605 3.008716 22 C 4.545803 5.741996 6.165788 5.536153 4.317954 23 C 6.511517 7.738647 8.340050 7.860855 6.699024 24 C 6.618802 7.744175 8.118020 7.472123 6.341969 25 C 7.927742 8.971395 9.228007 8.517964 7.456458 26 C 9.074271 10.162874 10.509707 9.854552 8.774657 27 C 10.300213 11.329998 11.588345 10.888447 9.860400 28 C 10.515820 11.440416 11.532818 10.750873 9.808188 29 C 9.551854 10.403674 10.384205 9.545612 8.654250 30 C 8.219917 9.124580 9.172346 8.355411 7.401290 31 C 11.876911 12.756462 12.788705 11.985816 11.092180 32 H 4.640215 4.713494 4.910129 4.908378 4.773796 33 H 4.002928 5.097147 6.033862 5.987214 5.069921 34 H 1.083516 2.132588 3.401753 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972038 4.904195 4.898645 3.934558 2.702863 37 H 7.373219 8.607134 9.286712 8.876038 7.729513 38 H 9.133042 10.292498 10.772499 10.196207 9.070991 39 H 11.197596 12.256516 12.573061 11.906978 10.862552 40 H 9.953264 10.702900 10.545652 9.652838 8.857251 41 H 7.525221 8.352759 8.289529 7.414301 6.509796 42 H 4.049009 5.000457 5.090785 4.175685 2.936388 43 H 4.385796 5.613216 6.100853 5.457426 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429706 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549549 1.469592 0.000000 26 C 6.017349 4.726788 3.020263 2.506566 1.401971 27 C 7.216045 5.984797 4.403933 3.776173 2.422203 28 C 7.411037 6.328533 5.212076 4.262996 2.793624 29 C 6.470869 5.547505 4.963365 3.756133 2.422469 30 C 5.105446 4.162898 3.787016 2.477020 1.402691 31 C 8.790549 7.742589 6.616543 5.692884 4.223532 32 H 6.501455 7.733805 9.821224 9.944514 11.277493 33 H 4.635413 5.285577 6.666378 7.256877 8.706698 34 H 3.894500 4.639295 6.312113 6.646754 8.019781 35 H 6.067702 7.171114 9.302655 9.049711 10.103861 36 H 1.084611 2.091449 4.464418 3.868464 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934245 38 H 6.195681 4.838876 2.719197 2.743827 2.166939 39 H 8.151392 6.875370 5.063058 4.654781 3.407539 40 H 6.956517 6.192493 5.909167 4.626395 3.408205 41 H 4.477801 3.773657 4.057899 2.666284 2.149701 42 H 2.690727 3.866100 6.056692 5.867428 7.059309 43 H 2.820214 3.519227 5.223503 5.417519 6.738194 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431527 1.402391 0.000000 30 C 2.419943 2.793661 2.410231 1.385906 0.000000 31 C 3.716852 2.450166 1.429909 2.452130 3.717370 32 H 12.420384 13.664133 13.870040 12.863086 11.538434 33 H 9.557412 10.913730 11.474708 10.784914 9.411548 34 H 9.054587 10.335283 10.688819 9.836323 8.484070 35 H 11.390212 12.426330 12.313288 11.139757 9.978565 36 H 6.241278 7.313413 7.305268 6.220396 4.923255 37 H 2.887675 4.217663 5.257614 5.292775 4.303281 38 H 1.085141 2.132297 3.387756 3.879156 3.410152 39 H 2.150582 1.084947 2.158374 3.413008 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148503 1.084675 42 H 8.225022 9.380976 9.523510 8.542110 7.259427 43 H 7.701593 8.964435 9.365187 8.597084 7.273667 31 32 33 34 35 31 C 0.000000 32 H 15.225153 0.000000 33 H 12.895945 4.163882 0.000000 34 H 12.076923 4.921632 3.519113 0.000000 35 H 13.528599 5.488196 6.994684 4.271828 0.000000 36 H 8.621906 6.661866 5.415045 4.527346 5.884893 37 H 6.589074 10.683054 7.294733 7.066518 10.235902 38 H 4.580395 12.427758 9.278446 8.987644 11.685153 39 H 2.670579 14.555037 11.632451 11.166668 13.417495 40 H 2.673299 13.200232 11.418795 10.337322 11.238863 41 H 4.597573 10.783682 8.981147 7.902344 9.074274 42 H 10.847441 4.590774 3.833082 4.505555 6.125107 43 H 10.742804 5.157642 2.779361 4.413967 7.179395 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589869 2.231043 0.000000 39 H 8.312678 4.667911 2.458137 0.000000 40 H 6.550954 6.316522 4.964169 4.306403 0.000000 41 H 4.122283 4.783331 4.303149 4.963181 2.484412 42 H 2.691290 7.031921 8.364375 10.294892 8.910149 43 H 3.393567 6.049961 7.615932 9.762917 9.161001 41 42 43 41 H 0.000000 42 H 6.560813 0.000000 43 H 6.801692 1.784663 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): 0.3397149 0.0578700 0.0550341 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 2815.7464009686 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7015689892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000067 0.000039 -0.000021 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2067 676. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2694 2468. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000637 -0.000000032 -0.000000111 2 9 -0.000000700 -0.000000224 0.000000283 3 9 -0.000000932 0.000000224 -0.000000055 4 8 0.000000160 0.000000184 -0.000000166 5 1 0.000000155 0.000000012 -0.000000049 6 7 -0.000000401 0.000000904 -0.000000444 7 7 -0.000000701 0.000000826 -0.000000309 8 7 -0.000000407 0.000000729 -0.000000375 9 7 0.000000212 -0.000000155 0.000000050 10 7 0.000000846 -0.000000976 0.000000391 11 6 -0.000000727 0.000000906 -0.000000383 12 6 -0.000000154 0.000000798 -0.000000372 13 6 -0.000000266 0.000000604 -0.000000298 14 6 -0.000000157 0.000000312 -0.000000145 15 6 -0.000000461 0.000000116 0.000000092 16 6 -0.000000457 -0.000000021 0.000000087 17 6 -0.000000762 -0.000000132 0.000000202 18 6 -0.000001040 -0.000000047 0.000000326 19 6 -0.000001052 -0.000000071 0.000000306 20 6 -0.000000743 0.000000301 0.000000111 21 6 -0.000000104 0.000000104 -0.000000068 22 6 0.000000200 -0.000000054 -0.000000023 23 6 0.000000810 -0.000000184 -0.000000077 24 6 0.000000537 -0.000000302 0.000000124 25 6 0.000000621 -0.000000397 0.000000062 26 6 0.000000962 -0.000000481 0.000000041 27 6 0.000001004 -0.000000638 0.000000138 28 6 0.000000746 -0.000000720 0.000000225 29 6 0.000000412 -0.000000634 0.000000276 30 6 0.000000349 -0.000000522 0.000000213 31 6 0.000000784 -0.000000853 0.000000340 32 1 -0.000000961 0.000000983 -0.000000356 33 1 0.000000097 0.000000728 -0.000000444 34 1 -0.000000214 -0.000000023 0.000000046 35 1 -0.000001293 -0.000000208 0.000000406 36 1 -0.000000333 0.000000121 0.000000020 37 1 0.000001086 -0.000000301 -0.000000085 38 1 0.000001167 -0.000000446 -0.000000012 39 1 0.000001272 -0.000000702 0.000000110 40 1 0.000000184 -0.000000690 0.000000372 41 1 0.000000085 -0.000000431 0.000000246 42 1 -0.000000456 0.000000683 -0.000000287 43 1 -0.000000004 0.000000711 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000025 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 71 DE= -8.19D-12 DEPred=-5.49D-12 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -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 0 Eigenvalues --- 0.00026 0.00278 0.00567 0.00618 0.01066 Eigenvalues --- 0.01306 0.01351 0.01530 0.01583 0.01795 Eigenvalues --- 0.01829 0.01842 0.01908 0.02021 0.02055 Eigenvalues --- 0.02062 0.02084 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02172 0.02195 0.02201 0.02291 Eigenvalues --- 0.02361 0.02380 0.02453 0.02465 0.02515 Eigenvalues --- 0.02567 0.04007 0.04666 0.05396 0.05532 Eigenvalues --- 0.05746 0.06218 0.06531 0.07279 0.07332 Eigenvalues --- 0.08136 0.08336 0.09267 0.12664 0.13215 Eigenvalues --- 0.14909 0.15649 0.15841 0.15865 0.15968 Eigenvalues --- 0.15996 0.16004 0.16010 0.16013 0.16143 Eigenvalues --- 0.16276 0.16459 0.19196 0.21156 0.22027 Eigenvalues --- 0.22987 0.22998 0.23421 0.23627 0.23764 Eigenvalues --- 0.23948 0.24410 0.24713 0.24891 0.24929 Eigenvalues --- 0.25043 0.25317 0.25802 0.25975 0.26008 Eigenvalues --- 0.26993 0.30370 0.32489 0.33476 0.34343 Eigenvalues --- 0.34449 0.34900 0.35078 0.35266 0.35298 Eigenvalues --- 0.35317 0.35387 0.35420 0.35619 0.35782 Eigenvalues --- 0.35957 0.36006 0.36398 0.37535 0.40090 Eigenvalues --- 0.40697 0.41241 0.41580 0.42089 0.42360 Eigenvalues --- 0.43346 0.43761 0.44949 0.45132 0.45476 Eigenvalues --- 0.45826 0.46510 0.46731 0.46882 0.48520 Eigenvalues --- 0.49232 0.51357 0.51894 0.52257 0.53181 Eigenvalues --- 0.53801 0.54083 0.54473 0.56454 0.57413 Eigenvalues --- 0.60258 0.66595 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.49460568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27325 0.72675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 -0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 0.00000 -0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 -0.00000 0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 0.00000 -0.00000 2.58796 R5 1.82706 0.00000 -0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 -0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 -0.00000 0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53340 0.00000 -0.00000 -0.00000 -0.00000 2.53340 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 -0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06494 0.00000 -0.00000 0.00000 -0.00000 2.06494 R21 2.95638 -0.00000 0.00000 -0.00000 0.00000 2.95638 R22 2.78642 0.00000 -0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 0.00000 -0.00000 0.00000 2.64042 R24 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 0.00000 -0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 0.00000 0.00000 -0.00000 0.00000 2.04755 R27 2.64454 0.00000 0.00000 -0.00000 0.00000 2.64454 R28 2.60667 0.00000 -0.00000 0.00000 -0.00000 2.60667 R29 2.05951 0.00000 0.00000 -0.00000 0.00000 2.05951 R30 2.58315 -0.00000 -0.00000 0.00000 -0.00000 2.58315 R31 2.61539 0.00000 0.00000 -0.00000 0.00000 2.61539 R32 2.04962 0.00000 0.00000 -0.00000 0.00000 2.04962 R33 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 0.00000 -0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 -0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 -0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 -0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 0.00000 -0.00000 0.00000 -0.00000 2.62043 R39 2.05062 0.00000 -0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 0.00000 -0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 0.00000 -0.00000 -0.00000 -0.00000 2.05025 R42 2.65014 0.00000 -0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 0.00000 0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 -0.00000 -0.00000 0.00000 -0.00000 2.61898 R45 2.05051 0.00000 -0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 -0.00000 -0.00000 0.00000 -0.00000 2.04974 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.89927 -0.00000 0.00000 0.00000 0.00000 1.89927 A3 1.78693 0.00000 0.00000 -0.00000 0.00000 1.78693 A4 1.78426 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0.00000 0.00000 -0.01041 D95 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 -0.00000 0.00000 -0.00428 D99 0.00221 0.00000 -0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D106 0.00101 0.00000 -0.00000 0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.964297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184285 5.327270 7.763832 2 9 0 -0.091045 7.405874 1.286566 3 9 0 2.995557 10.136958 4.854869 4 8 0 2.694539 5.903336 5.077578 5 1 0 1.744034 5.734030 5.026043 6 7 0 4.827396 6.201740 1.542020 7 7 0 4.811186 8.212057 2.581785 8 7 0 4.680977 7.209787 3.479012 9 7 0 1.876912 7.709044 8.781206 10 7 0 -0.081256 9.166744 15.977937 11 6 0 4.898791 7.555527 1.439859 12 6 0 4.681028 6.023317 2.841298 13 6 0 4.408457 7.491492 4.862920 14 6 0 2.904466 7.296049 5.174688 15 6 0 2.055716 8.087008 4.125159 16 6 0 1.302611 7.385028 3.180508 17 6 0 0.628573 8.093689 2.194386 18 6 0 0.631437 9.492810 2.165033 19 6 0 1.414050 10.162251 3.082687 20 6 0 2.129864 9.476747 4.024083 21 6 0 2.547316 7.824946 6.503932 22 6 0 2.193386 7.100949 7.629115 23 6 0 1.759419 5.486597 9.392353 24 6 0 1.643065 6.831175 9.767296 25 6 0 1.278259 7.310262 11.107853 26 6 0 1.209733 6.440084 12.204948 27 6 0 0.859495 6.913509 13.460360 28 6 0 0.573986 8.275059 13.633225 29 6 0 0.643941 9.155311 12.543747 30 6 0 0.994604 8.671396 11.293308 31 6 0 0.212722 8.767193 14.926258 32 1 0 5.026496 8.072722 0.498835 33 1 0 4.572949 5.083867 3.362218 34 1 0 1.278165 6.302171 3.151689 35 1 0 -0.021707 10.001347 1.456123 36 1 0 2.557261 8.902119 6.630346 37 1 0 1.596410 4.609771 10.005158 38 1 0 1.441339 5.386089 12.091007 39 1 0 0.809411 6.238539 14.308308 40 1 0 0.422227 10.208158 12.684327 41 1 0 1.051655 9.341821 10.442546 42 1 0 4.706678 8.519514 5.056609 43 1 0 4.980610 6.812642 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173054 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802635 4.488460 4.580543 0.966840 0.000000 6 N 6.816280 5.070134 5.460452 4.139842 4.675926 7 N 6.486618 5.134140 3.488361 4.004918 4.639228 8 N 5.304435 5.255233 3.647184 2.864989 3.632740 9 N 2.608137 7.754637 4.749974 4.200709 4.244948 10 N 9.345895 14.796524 11.581482 11.712074 11.621496 11 C 7.233693 4.994433 4.684911 4.563054 5.111855 12 C 5.563232 5.205895 4.880300 2.993574 3.671884 13 C 4.248069 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860305 1.411788 1.951563 15 C 4.568657 3.623553 2.370247 2.466499 2.538748 16 C 5.100841 2.351538 3.639048 2.780602 2.515283 17 C 6.410308 1.347248 4.105573 4.168772 3.851042 18 C 7.149099 2.376759 3.638572 5.061979 4.853007 19 C 6.773731 3.617869 2.375381 4.874177 4.847130 20 C 5.586309 4.088392 1.369492 3.768020 3.893677 21 C 2.820908 5.861526 2.875018 2.397653 2.683532 22 C 1.778812 6.748299 4.190139 2.862826 2.974284 23 C 1.690555 8.532973 6.613823 4.434570 4.373342 24 C 2.562912 8.675264 6.073662 4.894889 4.867587 25 C 3.991944 9.916744 7.073834 6.352126 6.299989 26 C 4.680985 11.037928 8.419008 7.300147 7.233302 27 C 6.059840 12.220770 9.434397 8.640537 8.562201 28 C 6.762566 12.395069 9.294633 9.128029 9.050382 29 C 6.314598 11.415991 8.100158 8.397855 8.332541 30 C 5.005569 10.144706 6.899650 7.013361 6.961923 31 C 8.186603 13.710823 10.538182 10.552610 10.467055 32 H 8.270178 5.220578 5.230756 5.577557 6.061324 33 H 5.013897 5.608287 5.499990 2.672529 3.345711 34 H 4.800349 2.563509 4.533856 2.423683 2.013212 35 H 8.154790 2.601929 4.546840 6.106277 5.837137 36 H 3.768746 6.148842 2.206637 3.379738 3.643063 37 H 2.425684 9.310185 7.683286 5.211549 5.106597 38 H 4.390885 11.097913 8.794773 7.143265 7.080000 39 H 6.749138 13.104933 10.456788 9.427219 9.342831 40 H 7.151167 11.748412 8.241814 9.030920 8.967402 41 H 4.957316 9.427917 5.969349 6.580663 6.544772 42 H 4.886916 6.202545 2.363209 3.300534 4.066585 43 H 3.892406 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533248 14.293505 13.517828 7.599490 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451621 12 C 1.319613 2.207911 1.346993 6.781390 14.322422 13 C 3.587108 2.425899 1.438342 4.670012 12.104031 14 C 4.253404 3.346311 2.457387 3.772718 11.363284 15 C 4.231908 3.160736 2.842361 4.674784 12.092181 16 C 4.063117 3.654113 3.396052 5.639382 12.994760 17 C 4.651361 4.202182 4.342065 6.715095 13.843467 18 C 5.368925 4.391390 4.830891 6.964681 13.835121 19 C 5.450710 3.949012 4.421192 6.221382 13.019771 20 C 4.915585 3.296839 3.456065 5.081238 12.160583 21 C 5.696852 4.545129 3.752475 2.376732 9.923033 22 C 6.693229 5.793357 4.839764 1.340615 8.896309 23 C 8.458820 7.945140 6.817074 2.307938 7.765403 24 C 8.842585 7.973418 6.993910 1.340788 6.855671 25 C 10.263057 9.273006 8.353909 2.435303 5.386327 26 C 11.262429 10.426678 9.422523 3.711791 4.830815 27 C 12.581641 11.646694 10.691998 4.854122 3.507174 28 C 12.984120 11.836054 11.005009 5.055698 2.592704 29 C 12.135191 10.839573 10.111980 4.215284 3.509943 30 C 10.764623 9.521971 8.762926 2.831121 4.832038 31 C 14.388001 13.184842 12.386697 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336725 33 H 2.151163 3.232863 2.131864 6.597393 14.053038 34 H 3.898482 4.056438 3.536954 5.833460 13.212360 35 H 6.161022 5.274991 5.830963 7.906722 14.545899 36 H 6.191657 4.684785 4.159936 2.551960 9.716442 37 H 9.197735 8.855378 7.672367 3.343985 7.697705 38 H 11.109085 10.476987 9.380170 4.067017 5.632040 39 H 13.383709 12.546726 11.541491 5.818144 3.486450 40 H 12.633602 11.194138 10.576625 4.857575 3.490832 41 H 10.165416 8.786467 8.136851 2.471246 5.652848 42 H 4.211767 2.496038 2.050575 4.747322 11.942304 43 H 4.007750 3.240815 2.081294 4.604669 11.872322 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946693 3.577622 2.536596 1.564450 0.000000 16 C 3.998930 3.658281 3.533854 2.559416 1.397250 17 C 4.369633 4.596447 4.665966 3.833813 2.400972 18 C 4.742284 5.375305 5.054676 4.364681 2.801240 19 C 4.651594 5.278465 4.389609 3.848757 2.409382 20 C 4.246911 4.453492 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769989 5.502077 3.565235 2.562794 3.642661 23 C 8.796493 7.193066 5.617185 4.730111 5.881604 24 C 8.970544 7.606005 5.668890 4.785320 5.794921 25 C 10.326593 9.031667 6.987859 6.152008 7.068649 26 C 11.434182 9.995075 8.077293 7.282125 8.289212 27 C 12.697266 11.320824 9.319076 8.542869 9.484410 28 C 12.957618 11.764516 9.603926 8.828162 9.624667 29 C 11.998308 10.965627 8.714067 7.929051 8.602733 30 C 10.657312 9.593671 7.375395 6.555659 7.269789 31 C 14.328655 13.173491 10.977357 10.222664 10.978298 32 H 1.081353 3.131539 4.445789 5.193249 4.687852 33 H 3.148132 1.079632 2.841799 3.310986 3.992166 34 H 4.196451 3.428350 3.760523 2.779420 2.176665 35 H 5.494871 6.313411 6.126337 5.450583 3.886404 36 H 5.851259 5.211025 2.922429 2.195211 2.681775 37 H 9.640931 7.926782 6.531044 5.679836 6.846644 38 H 11.406463 9.821342 8.092079 7.322851 8.433692 39 H 13.566668 12.104878 10.185204 9.430302 10.424330 40 H 12.390083 11.512407 9.189380 8.428319 8.968106 41 H 9.951868 9.053385 6.769347 5.947135 6.518594 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027764 4.295604 3.008715 22 C 4.545799 5.741990 6.165783 5.536149 4.317952 23 C 6.511508 7.738636 8.340039 7.860847 6.699019 24 C 6.618795 7.744166 8.118010 7.472116 6.341965 25 C 7.927736 8.971385 9.227997 8.517956 7.456453 26 C 9.074253 10.162850 10.509684 9.854538 8.774652 27 C 10.300197 11.329975 11.588323 10.888433 9.860394 28 C 10.515815 11.440408 11.532808 10.750863 9.808182 29 C 9.551858 10.403680 10.384207 9.545609 8.654246 30 C 8.219923 9.124588 9.172350 8.355410 7.401287 31 C 11.876906 12.756454 12.788694 11.985806 11.092174 32 H 4.640216 4.713497 4.910132 4.908379 4.773796 33 H 4.002932 5.097151 6.033866 5.987217 5.069923 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972039 4.904196 4.898646 3.934559 2.702864 37 H 7.373210 8.607122 9.286700 8.876030 7.729508 38 H 9.133017 10.292463 10.772467 10.196191 9.070988 39 H 11.197573 12.256484 12.573030 11.906960 10.862545 40 H 9.953277 10.702917 10.545664 9.652839 8.857247 41 H 7.525238 8.352783 8.289548 7.414308 6.509793 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429706 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017354 4.726792 3.020262 2.506567 1.401971 27 C 7.216048 5.984799 4.403933 3.776173 2.422203 28 C 7.411036 6.328533 5.212079 4.262996 2.793625 29 C 6.470863 5.547502 4.963369 3.756133 2.422469 30 C 5.105440 4.162894 3.787020 2.477020 1.402691 31 C 8.790548 7.742589 6.616546 5.692884 4.223533 32 H 6.501454 7.733805 9.821227 9.944516 11.277494 33 H 4.635414 5.285580 6.666384 7.256882 8.706703 34 H 3.894499 4.639291 6.312105 6.646748 8.019776 35 H 6.067700 7.171107 9.302641 9.049699 10.103848 36 H 1.084611 2.091449 4.464418 3.868464 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934248 38 H 6.195693 4.838884 2.719192 2.743829 2.166940 39 H 8.151398 6.875373 5.063057 4.654781 3.407539 40 H 6.956507 6.192489 5.909172 4.626395 3.408205 41 H 4.477789 3.773651 4.057904 2.666284 2.149701 42 H 2.690727 3.866103 6.056699 5.867434 7.059313 43 H 2.820215 3.519232 5.223514 5.417528 6.738201 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420397 13.664143 13.870039 12.863074 11.538423 33 H 9.557427 10.913744 11.474711 10.784907 9.411541 34 H 9.054568 10.335266 10.688815 9.836331 8.484079 35 H 11.390184 12.426302 12.313275 11.139761 9.978570 36 H 6.241285 7.313417 7.305265 6.220386 4.923245 37 H 2.887671 4.217663 5.257620 5.292785 4.303290 38 H 1.085141 2.132296 3.387756 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225047 9.380997 9.523510 8.542090 7.259406 43 H 7.701624 8.964460 9.365191 8.597067 7.273648 31 32 33 34 35 31 C 0.000000 32 H 15.225151 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076919 4.921633 3.519118 0.000000 35 H 13.528586 5.488201 6.994689 4.271828 0.000000 36 H 8.621903 6.661865 5.415044 4.527347 5.884893 37 H 6.589080 10.683056 7.294738 7.066508 10.235888 38 H 4.580394 12.427783 9.278473 8.987616 11.685113 39 H 2.670579 14.555053 11.632471 11.166644 13.417457 40 H 2.673299 13.200211 11.418781 10.337338 11.238879 41 H 4.597573 10.783661 8.981131 7.902365 9.074298 42 H 10.847440 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157642 2.779360 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589883 2.231027 0.000000 39 H 8.312686 4.667907 2.458136 0.000000 40 H 6.550938 6.316534 4.964169 4.306403 0.000000 41 H 4.122263 4.783342 4.303149 4.963181 2.484412 42 H 2.691288 7.031927 8.364421 10.294925 8.910114 43 H 3.393565 6.049971 7.615985 9.762955 9.160968 41 42 43 41 H 0.000000 42 H 6.560770 0.000000 43 H 6.801652 1.784663 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): 0.3397145 0.0578700 0.0550342 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 2815.7464791564 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016472048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000049 -0.000029 0.000016 Rot= 1.000000 0.000000 -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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2612 632. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3318 2654. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000000043 -0.000000124 2 9 -0.000000703 -0.000000217 0.000000291 3 9 -0.000000878 0.000000276 -0.000000002 4 8 0.000000152 0.000000207 -0.000000161 5 1 0.000000164 0.000000008 -0.000000040 6 7 -0.000000395 0.000000888 -0.000000426 7 7 -0.000000716 0.000000830 -0.000000314 8 7 -0.000000368 0.000000744 -0.000000348 9 7 0.000000211 -0.000000163 0.000000081 10 7 0.000000845 -0.000000984 0.000000377 11 6 -0.000000721 0.000000901 -0.000000373 12 6 -0.000000188 0.000000789 -0.000000413 13 6 -0.000000243 0.000000604 -0.000000314 14 6 -0.000000163 0.000000247 -0.000000123 15 6 -0.000000477 0.000000156 0.000000045 16 6 -0.000000462 -0.000000014 0.000000090 17 6 -0.000000749 -0.000000118 0.000000222 18 6 -0.000001050 -0.000000072 0.000000309 19 6 -0.000001071 -0.000000033 0.000000270 20 6 -0.000000799 0.000000202 0.000000098 21 6 -0.000000101 0.000000113 -0.000000053 22 6 0.000000204 -0.000000052 -0.000000029 23 6 0.000000802 -0.000000190 -0.000000047 24 6 0.000000545 -0.000000286 0.000000047 25 6 0.000000625 -0.000000418 0.000000089 26 6 0.000000969 -0.000000480 0.000000045 27 6 0.000001036 -0.000000679 0.000000126 28 6 0.000000745 -0.000000722 0.000000219 29 6 0.000000395 -0.000000619 0.000000240 30 6 0.000000337 -0.000000515 0.000000206 31 6 0.000000776 -0.000000832 0.000000394 32 1 -0.000000961 0.000000984 -0.000000354 33 1 0.000000099 0.000000730 -0.000000450 34 1 -0.000000206 -0.000000013 0.000000049 35 1 -0.000001277 -0.000000210 0.000000410 36 1 -0.000000336 0.000000120 0.000000019 37 1 0.000001089 -0.000000287 -0.000000083 38 1 0.000001182 -0.000000435 -0.000000017 39 1 0.000001282 -0.000000696 0.000000119 40 1 0.000000173 -0.000000688 0.000000375 41 1 0.000000074 -0.000000436 0.000000246 42 1 -0.000000457 0.000000686 -0.000000285 43 1 -0.000000014 0.000000714 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000010 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 72 DE= -6.37D-12 DEPred=-1.96D-11 R= 3.24D-01 Trust test= 3.24D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -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 0 Eigenvalues --- 0.00033 0.00239 0.00570 0.00614 0.01061 Eigenvalues --- 0.01285 0.01343 0.01515 0.01582 0.01794 Eigenvalues --- 0.01820 0.01833 0.01890 0.02020 0.02052 Eigenvalues --- 0.02062 0.02082 0.02123 0.02128 0.02164 Eigenvalues --- 0.02166 0.02170 0.02195 0.02200 0.02290 Eigenvalues --- 0.02358 0.02381 0.02453 0.02464 0.02518 Eigenvalues --- 0.02570 0.04005 0.04662 0.05385 0.05533 Eigenvalues --- 0.05745 0.06164 0.06525 0.07265 0.07323 Eigenvalues --- 0.08128 0.08336 0.09231 0.12656 0.13213 Eigenvalues --- 0.14899 0.15596 0.15837 0.15852 0.15967 Eigenvalues --- 0.15998 0.16004 0.16010 0.16013 0.16140 Eigenvalues --- 0.16275 0.16457 0.19236 0.20990 0.22026 Eigenvalues --- 0.22986 0.23001 0.23413 0.23596 0.23765 Eigenvalues --- 0.23946 0.24383 0.24683 0.24900 0.24932 Eigenvalues --- 0.25044 0.25317 0.25794 0.25969 0.26008 Eigenvalues --- 0.26977 0.30360 0.32418 0.33475 0.34351 Eigenvalues --- 0.34413 0.34901 0.35065 0.35267 0.35296 Eigenvalues --- 0.35317 0.35387 0.35420 0.35615 0.35779 Eigenvalues --- 0.35955 0.36007 0.36340 0.37381 0.40134 Eigenvalues --- 0.40681 0.41241 0.41599 0.42087 0.42359 Eigenvalues --- 0.43334 0.43775 0.44948 0.45030 0.45475 Eigenvalues --- 0.45832 0.46509 0.46690 0.46876 0.48503 Eigenvalues --- 0.49244 0.51367 0.51880 0.52256 0.53169 Eigenvalues --- 0.53871 0.54085 0.54611 0.56464 0.57446 Eigenvalues --- 0.60205 0.66458 1.26244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-7.49831731D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.33217281D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53340 0.00000 0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 -0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 -0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R32 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R33 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 -0.00000 0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 -0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 -0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 -0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R39 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65013 0.00000 0.00000 0.00000 0.00000 2.65013 R43 2.70214 0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 0.00000 0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 -0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 0.00000 0.00000 0.00000 0.00000 1.78693 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A6 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A7 2.24983 0.00000 0.00000 -0.00000 -0.00000 2.24983 A8 1.95651 0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 -0.00000 0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 A12 1.92522 0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 -0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 0.00000 0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 -0.00000 0.00000 -0.00000 -0.00000 1.93163 A16 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 -0.00000 0.00000 0.00000 0.00000 1.92809 A19 1.88893 0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 -0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A24 1.90507 -0.00000 0.00000 0.00000 0.00000 1.90507 A25 1.95144 -0.00000 0.00000 -0.00000 -0.00000 1.95144 A26 1.86713 0.00000 0.00000 0.00000 0.00000 1.86713 A27 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A28 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A29 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A30 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A31 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A32 2.07156 0.00000 0.00000 -0.00000 -0.00000 2.07156 A33 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A34 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A35 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A36 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A37 2.07023 -0.00000 0.00000 0.00000 0.00000 2.07023 A38 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A39 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A40 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A43 2.22333 0.00000 0.00000 0.00000 0.00000 2.22333 A44 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A45 2.01210 -0.00000 0.00000 -0.00000 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3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D11 3.12936 -0.00000 0.00000 0.00000 0.00000 3.12936 D12 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D13 -3.02420 0.00000 0.00000 0.00000 0.00000 -3.02420 D14 0.00522 -0.00000 0.00000 -0.00000 -0.00000 0.00522 D15 -3.12786 -0.00000 0.00000 -0.00000 -0.00000 -3.12786 D16 0.01593 0.00000 0.00000 -0.00000 -0.00000 0.01593 D17 -3.12512 -0.00000 0.00000 -0.00000 -0.00000 -3.12512 D18 3.01421 -0.00000 0.00000 -0.00000 -0.00000 3.01421 D19 -0.12685 -0.00000 0.00000 -0.00000 -0.00000 -0.12685 D20 1.74610 -0.00000 0.00000 -0.00000 -0.00000 1.74610 D21 -0.36344 0.00000 0.00000 -0.00000 -0.00000 -0.36344 D22 -2.45194 -0.00000 0.00000 -0.00000 -0.00000 -2.45194 D23 -1.23844 -0.00000 0.00000 -0.00000 -0.00000 -1.23844 D24 2.93520 0.00000 0.00000 -0.00000 -0.00000 2.93520 D25 0.84670 -0.00000 0.00000 -0.00000 -0.00000 0.84670 D26 0.01235 -0.00000 0.00000 -0.00000 -0.00000 0.01235 D27 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-3.10546 -0.00000 0.00000 0.00000 0.00000 -3.10546 D64 0.09118 0.00000 0.00000 0.00000 0.00000 0.09118 D65 0.09010 -0.00000 0.00000 0.00000 0.00000 0.09010 D66 -2.99644 0.00000 0.00000 0.00000 0.00000 -2.99644 D67 -0.03922 0.00000 0.00000 0.00000 0.00000 -0.03922 D68 3.04468 -0.00000 0.00000 -0.00000 -0.00000 3.04468 D69 3.04017 -0.00000 0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 -0.00000 0.00000 -0.00000 -0.00000 -0.04410 D71 0.07166 -0.00000 0.00000 -0.00000 -0.00000 0.07166 D72 -3.13024 -0.00000 0.00000 0.00000 0.00000 -3.13024 D73 -3.07123 -0.00000 0.00000 -0.00000 -0.00000 -3.07123 D74 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00763 D76 3.13341 0.00000 0.00000 0.00000 0.00000 3.13342 D77 -3.11537 -0.00000 0.00000 -0.00000 -0.00000 -3.11537 D78 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D79 -2.98336 -0.00000 0.00000 -0.00003 -0.00003 -2.98339 D80 0.15604 -0.00000 0.00000 -0.00003 -0.00003 0.15601 D81 0.17483 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-0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D106 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.930458D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184291 5.327270 7.763833 2 9 0 -0.091046 7.405858 1.286567 3 9 0 2.995545 10.136959 4.854867 4 8 0 2.694548 5.903337 5.077579 5 1 0 1.744044 5.734026 5.026043 6 7 0 4.827402 6.201748 1.542021 7 7 0 4.811181 8.212066 2.581784 8 7 0 4.680979 7.209796 3.479012 9 7 0 1.876911 7.709043 8.781206 10 7 0 -0.081252 9.166747 15.977937 11 6 0 4.898790 7.555534 1.439858 12 6 0 4.681036 6.023325 2.841299 13 6 0 4.408458 7.491501 4.862920 14 6 0 2.904468 7.296050 5.174688 15 6 0 2.055714 8.087004 4.125159 16 6 0 1.302612 7.385020 3.180508 17 6 0 0.628570 8.093677 2.194386 18 6 0 0.631427 9.492798 2.165033 19 6 0 1.414036 10.162244 3.082686 20 6 0 2.129855 9.476744 4.024081 21 6 0 2.547316 7.824946 6.503932 22 6 0 2.193387 7.100949 7.629115 23 6 0 1.759424 5.486596 9.392353 24 6 0 1.643065 6.831174 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209699 6.440078 12.204942 27 6 0 0.859462 6.913504 13.460354 28 6 0 0.573987 8.275060 13.633225 29 6 0 0.643975 9.155317 12.543753 30 6 0 0.994636 8.671402 11.293314 31 6 0 0.212725 8.767195 14.926258 32 1 0 5.026491 8.072730 0.498834 33 1 0 4.572962 5.083875 3.362220 34 1 0 1.278171 6.302163 3.151690 35 1 0 -0.021721 10.001331 1.456123 36 1 0 2.557257 8.902120 6.630346 37 1 0 1.596418 4.609769 10.005158 38 1 0 1.441276 5.386077 12.090996 39 1 0 0.809352 6.238529 14.308297 40 1 0 0.422287 10.208169 12.684338 41 1 0 1.051713 9.341830 10.442557 42 1 0 4.706674 8.519524 5.056608 43 1 0 4.980614 6.812654 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173051 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802635 4.488458 4.580543 0.966840 0.000000 6 N 6.816281 5.070135 5.460452 4.139841 4.675925 7 N 6.486619 5.134139 3.488361 4.004917 4.639226 8 N 5.304436 5.255233 3.647184 2.864989 3.632739 9 N 2.608137 7.754636 4.749974 4.200709 4.244949 10 N 9.345896 14.796526 11.581479 11.712075 11.621500 11 C 7.233693 4.994433 4.684910 4.563053 5.111853 12 C 5.563234 5.205896 4.880300 2.993574 3.671883 13 C 4.248071 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860305 1.411788 1.951563 15 C 4.568656 3.623553 2.370247 2.466499 2.538747 16 C 5.100839 2.351538 3.639048 2.780602 2.515282 17 C 6.410305 1.347248 4.105573 4.168772 3.851041 18 C 7.149096 2.376759 3.638572 5.061979 4.853005 19 C 6.773729 3.617869 2.375381 4.874177 4.847129 20 C 5.586308 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861526 2.875018 2.397653 2.683533 22 C 1.778812 6.748298 4.190139 2.862826 2.974285 23 C 1.690555 8.532970 6.613823 4.434569 4.373342 24 C 2.562912 8.675262 6.073662 4.894889 4.867588 25 C 3.991944 9.916743 7.073834 6.352126 6.299991 26 C 4.680985 11.037915 8.419012 7.300148 7.233299 27 C 6.059840 12.220759 9.434400 8.640537 8.562199 28 C 6.762567 12.395069 9.294632 9.128030 9.050385 29 C 6.314599 11.416002 8.100152 8.397855 8.332547 30 C 5.005570 10.144717 6.899644 7.013362 6.961930 31 C 8.186605 13.710823 10.538180 10.552611 10.467058 32 H 8.270179 5.220577 5.230756 5.577556 6.061321 33 H 5.013899 5.608289 5.499991 2.672529 3.345711 34 H 4.800347 2.563509 4.533856 2.423683 2.013211 35 H 8.154787 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148843 2.206637 3.379738 3.643064 37 H 2.425684 9.310181 7.683286 5.211548 5.106597 38 H 4.390885 11.097892 8.794782 7.143267 7.079992 39 H 6.749138 13.104916 10.456793 9.427219 9.342826 40 H 7.151168 11.748431 8.241804 9.030920 8.967412 41 H 4.957317 9.427939 5.969337 6.580663 6.544784 42 H 4.886918 6.202545 2.363209 3.300534 4.066585 43 H 3.892410 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533247 14.293503 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451620 12 C 1.319613 2.207911 1.346993 6.781391 14.322421 13 C 3.587108 2.425899 1.438342 4.670013 12.104030 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674784 12.092180 16 C 4.063117 3.654112 3.396052 5.639382 12.994761 17 C 4.651362 4.202182 4.342065 6.715095 13.843468 18 C 5.368925 4.391390 4.830891 6.964680 13.835120 19 C 5.450710 3.949012 4.421192 6.221381 13.019770 20 C 4.915586 3.296839 3.456065 5.081238 12.160582 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839764 1.340615 8.896309 23 C 8.458821 7.945141 6.817075 2.307938 7.765404 24 C 8.842586 7.973419 6.993911 1.340788 6.855671 25 C 10.263058 9.273007 8.353910 2.435302 5.386328 26 C 11.262435 10.426686 9.422531 3.711793 4.830815 27 C 12.581645 11.646701 10.692005 4.854123 3.507174 28 C 12.984120 11.836053 11.005009 5.055697 2.592704 29 C 12.135186 10.839565 10.111972 4.215282 3.509944 30 C 10.764618 9.521962 8.762918 2.831118 4.832038 31 C 14.388000 13.184840 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336723 33 H 2.151163 3.232863 2.131864 6.597394 14.053037 34 H 3.898482 4.056438 3.536954 5.833460 13.212361 35 H 6.161023 5.274991 5.830964 7.906721 14.545898 36 H 6.191657 4.684785 4.159935 2.551960 9.716441 37 H 9.197735 8.855378 7.672368 3.343985 7.697708 38 H 11.109097 10.477003 9.380186 4.067021 5.632040 39 H 13.383717 12.546737 11.541502 5.818146 3.486450 40 H 12.633593 11.194124 10.576612 4.857571 3.490832 41 H 10.165406 8.786451 8.136836 2.471241 5.652848 42 H 4.211767 2.496038 2.050575 4.747322 11.942301 43 H 4.007750 3.240815 2.081294 4.604670 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658281 3.533854 2.559416 1.397250 17 C 4.369632 4.596448 4.665966 3.833813 2.400972 18 C 4.742284 5.375305 5.054676 4.364681 2.801240 19 C 4.651594 5.278466 4.389609 3.848757 2.409382 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502078 3.565236 2.562794 3.642660 23 C 8.796494 7.193067 5.617187 4.730111 5.881603 24 C 8.970544 7.606006 5.668891 4.785320 5.794920 25 C 10.326593 9.031667 6.987859 6.152008 7.068648 26 C 11.434188 9.995082 8.077303 7.282128 8.289210 27 C 12.697271 11.320829 9.319083 8.542871 9.484408 28 C 12.957617 11.764516 9.603925 8.828162 9.624667 29 C 11.998301 10.965622 8.714058 7.929049 8.602734 30 C 10.657306 9.593665 7.375385 6.555656 7.269791 31 C 14.328653 13.173491 10.977356 10.222664 10.978297 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310986 3.992167 34 H 4.196450 3.428350 3.760523 2.779420 2.176666 35 H 5.494872 6.313412 6.126337 5.450583 3.886404 36 H 5.851259 5.211024 2.922428 2.195211 2.681776 37 H 9.640931 7.926783 6.531045 5.679836 6.846642 38 H 11.406475 9.821356 8.092098 7.322857 8.433689 39 H 13.566677 12.104887 10.185217 9.430306 10.424326 40 H 12.390071 11.512397 9.189364 8.428315 8.968108 41 H 9.951856 9.053374 6.769328 5.947130 6.518599 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027764 4.295604 3.008715 22 C 4.545798 5.741990 6.165781 5.536148 4.317952 23 C 6.511506 7.738632 8.340036 7.860845 6.699018 24 C 6.618793 7.744164 8.118008 7.472115 6.341965 25 C 7.927735 8.971384 9.227995 8.517955 7.456452 26 C 9.074246 10.162840 10.509675 9.854533 8.774651 27 C 10.300191 11.329967 11.588315 10.888428 9.860392 28 C 10.515815 11.440407 11.532807 10.750862 9.808181 29 C 9.551864 10.403687 10.384213 9.545611 8.654245 30 C 8.219930 9.124597 9.172357 8.355413 7.401286 31 C 11.876906 12.756454 12.788694 11.985805 11.092173 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002933 5.097153 6.033867 5.987218 5.069923 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972040 4.904197 4.898647 3.934559 2.702865 37 H 7.373207 8.607119 9.286697 8.876027 7.729507 38 H 9.133006 10.292447 10.772454 10.196184 9.070987 39 H 11.197563 12.256471 12.573018 11.906953 10.862543 40 H 9.953287 10.702930 10.545676 9.652844 8.857246 41 H 7.525251 8.352799 8.289562 7.414315 6.509794 42 H 4.049010 5.000459 5.090786 4.175687 2.936388 43 H 4.385797 5.613217 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017357 4.726794 3.020261 2.506567 1.401971 27 C 7.216050 5.984800 4.403933 3.776174 2.422203 28 C 7.411036 6.328533 5.212081 4.262997 2.793625 29 C 6.470860 5.547501 4.963372 3.756133 2.422469 30 C 5.105437 4.162893 3.787022 2.477020 1.402691 31 C 8.790547 7.742589 6.616548 5.692885 4.223534 32 H 6.501454 7.733805 9.821227 9.944517 11.277495 33 H 4.635414 5.285580 6.666385 7.256883 8.706704 34 H 3.894499 4.639291 6.312102 6.646747 8.019775 35 H 6.067700 7.171106 9.302638 9.049697 10.103846 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234591 2.934249 38 H 6.195699 4.838888 2.719190 2.743831 2.166940 39 H 8.151402 6.875375 5.063056 4.654782 3.407539 40 H 6.956502 6.192486 5.909175 4.626395 3.408206 41 H 4.477782 3.773648 4.057907 2.666283 2.149701 42 H 2.690727 3.866104 6.056701 5.867436 7.059314 43 H 2.820215 3.519233 5.223517 5.417530 6.738203 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420403 13.664147 13.870038 12.863068 11.538417 33 H 9.557434 10.913749 11.474712 10.784903 9.411536 34 H 9.054561 10.335260 10.688816 9.836338 8.484087 35 H 11.390172 12.426292 12.313274 11.139768 9.978579 36 H 6.241288 7.313420 7.305264 6.220381 4.923240 37 H 2.887669 4.217662 5.257623 5.292790 4.303295 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225060 9.381007 9.523509 8.542078 7.259394 43 H 7.701638 8.964471 9.365191 8.597055 7.273636 31 32 33 34 35 31 C 0.000000 32 H 15.225150 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076920 4.921631 3.519119 0.000000 35 H 13.528584 5.488201 6.994690 4.271828 0.000000 36 H 8.621902 6.661864 5.415044 4.527348 5.884894 37 H 6.589084 10.683056 7.294739 7.066506 10.235884 38 H 4.580394 12.427795 9.278486 8.987603 11.685096 39 H 2.670579 14.555061 11.632480 11.166634 13.417442 40 H 2.673299 13.200200 11.418773 10.337349 11.238894 41 H 4.597573 10.783649 8.981121 7.902379 9.074315 42 H 10.847438 4.590774 3.833081 4.505556 6.125109 43 H 10.742805 5.157643 2.779360 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589892 2.231018 0.000000 39 H 8.312690 4.667905 2.458135 0.000000 40 H 6.550930 6.316540 4.964169 4.306403 0.000000 41 H 4.122252 4.783349 4.303149 4.963181 2.484412 42 H 2.691287 7.031929 8.364444 10.294941 8.910093 43 H 3.393564 6.049974 7.616011 9.762973 9.160949 41 42 43 41 H 0.000000 42 H 6.560745 0.000000 43 H 6.801628 1.784663 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): 0.3397144 0.0578700 0.0550342 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 2815.7464982482 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016663079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000026 -0.000015 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3307 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2468 1721. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000631 -0.000000044 -0.000000149 2 9 -0.000000706 -0.000000211 0.000000296 3 9 -0.000000868 0.000000281 0.000000006 4 8 0.000000131 0.000000219 -0.000000166 5 1 0.000000181 0.000000007 -0.000000033 6 7 -0.000000398 0.000000880 -0.000000413 7 7 -0.000000728 0.000000839 -0.000000317 8 7 -0.000000355 0.000000752 -0.000000346 9 7 0.000000216 -0.000000178 0.000000070 10 7 0.000000840 -0.000000981 0.000000385 11 6 -0.000000712 0.000000895 -0.000000361 12 6 -0.000000195 0.000000778 -0.000000435 13 6 -0.000000226 0.000000629 -0.000000316 14 6 -0.000000156 0.000000187 -0.000000097 15 6 -0.000000491 0.000000204 0.000000029 16 6 -0.000000464 -0.000000019 0.000000094 17 6 -0.000000743 -0.000000137 0.000000221 18 6 -0.000001062 -0.000000083 0.000000297 19 6 -0.000001062 0.000000009 0.000000266 20 6 -0.000000809 0.000000156 0.000000113 21 6 -0.000000115 0.000000137 -0.000000018 22 6 0.000000209 -0.000000031 -0.000000046 23 6 0.000000799 -0.000000208 -0.000000028 24 6 0.000000555 -0.000000251 0.000000011 25 6 0.000000621 -0.000000422 0.000000096 26 6 0.000000963 -0.000000482 0.000000066 27 6 0.000001029 -0.000000659 0.000000135 28 6 0.000000737 -0.000000711 0.000000229 29 6 0.000000394 -0.000000636 0.000000259 30 6 0.000000331 -0.000000500 0.000000225 31 6 0.000000799 -0.000000858 0.000000332 32 1 -0.000000961 0.000000985 -0.000000351 33 1 0.000000099 0.000000734 -0.000000455 34 1 -0.000000201 -0.000000007 0.000000051 35 1 -0.000001276 -0.000000207 0.000000407 36 1 -0.000000334 0.000000099 0.000000013 37 1 0.000001086 -0.000000293 -0.000000076 38 1 0.000001192 -0.000000434 -0.000000020 39 1 0.000001289 -0.000000690 0.000000113 40 1 0.000000171 -0.000000698 0.000000373 41 1 0.000000069 -0.000000438 0.000000243 42 1 -0.000000461 0.000000674 -0.000000288 43 1 -0.000000018 0.000000712 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000008 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 73 Trust test= 0.00D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -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 0 Eigenvalues --- 0.00039 0.00230 0.00567 0.00608 0.01061 Eigenvalues --- 0.01300 0.01338 0.01521 0.01582 0.01794 Eigenvalues --- 0.01820 0.01832 0.01905 0.02021 0.02054 Eigenvalues --- 0.02062 0.02083 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02170 0.02195 0.02200 0.02288 Eigenvalues --- 0.02363 0.02378 0.02452 0.02464 0.02522 Eigenvalues --- 0.02572 0.04010 0.04662 0.05397 0.05533 Eigenvalues --- 0.05746 0.06202 0.06526 0.07286 0.07326 Eigenvalues --- 0.08133 0.08336 0.09250 0.12654 0.13175 Eigenvalues --- 0.14907 0.15634 0.15840 0.15856 0.15967 Eigenvalues --- 0.15994 0.16004 0.16009 0.16013 0.16143 Eigenvalues --- 0.16274 0.16468 0.19172 0.21108 0.22027 Eigenvalues --- 0.22985 0.23000 0.23401 0.23597 0.23766 Eigenvalues --- 0.23944 0.24392 0.24697 0.24877 0.24927 Eigenvalues --- 0.25044 0.25320 0.25788 0.25965 0.26008 Eigenvalues --- 0.27001 0.30365 0.32463 0.33468 0.34333 Eigenvalues --- 0.34438 0.34899 0.35071 0.35264 0.35297 Eigenvalues --- 0.35316 0.35387 0.35417 0.35618 0.35780 Eigenvalues --- 0.35961 0.36004 0.36373 0.37389 0.40081 Eigenvalues --- 0.40699 0.41247 0.41571 0.42088 0.42359 Eigenvalues --- 0.43237 0.43728 0.44948 0.45058 0.45469 Eigenvalues --- 0.45822 0.46507 0.46711 0.46883 0.48528 Eigenvalues --- 0.49239 0.51359 0.51870 0.52254 0.53130 Eigenvalues --- 0.53813 0.54071 0.54472 0.56456 0.57367 Eigenvalues --- 0.60234 0.66538 1.26203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.66842685D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.94594499D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 0.00000 0.00000 0.00000 2.53340 R14 2.53372 -0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65013 0.00000 0.00000 0.00000 0.00000 2.65014 R43 2.70214 0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 -0.00000 0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 -0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 -0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 -0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 -0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 -0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 -0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00000 0.00000 0.00000 0.00000 1.82875 A22 1.95189 0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A24 1.90507 -0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 0.00000 0.00000 0.00000 0.00000 1.95144 A26 1.86713 -0.00000 0.00000 0.00000 0.00000 1.86713 A27 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A28 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A29 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A30 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A31 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A32 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 A33 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A34 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A35 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A36 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A37 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 A38 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A39 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A40 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A43 2.22333 -0.00000 0.00000 -0.00000 -0.00000 2.22333 A44 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A45 2.01210 0.00000 0.00000 0.00000 0.00000 2.01210 A46 1.96708 0.00000 0.00000 0.00000 0.00000 1.96708 A47 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 A48 2.11970 0.00000 0.00000 -0.00000 -0.00000 2.11970 A49 1.94895 -0.00000 0.00000 -0.00000 -0.00000 1.94895 A50 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A51 2.23157 -0.00000 0.00000 -0.00000 -0.00000 2.23157 A52 2.00110 0.00000 0.00000 0.00000 0.00000 2.00110 A53 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A54 2.18674 -0.00000 0.00000 -0.00000 -0.00000 2.18674 A55 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10471 0.00000 0.00000 -0.00000 -0.00000 2.10471 A59 2.10629 -0.00000 0.00000 -0.00000 -0.00000 2.10629 A60 2.07211 0.00000 0.00000 0.00000 0.00000 2.07211 A61 2.08825 -0.00000 0.00000 -0.00000 -0.00000 2.08825 A62 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A64 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A65 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A68 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10514 A71 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A73 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D2 3.07903 -0.00000 0.00000 -0.00000 -0.00000 3.07903 D3 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12417 0.00000 0.00000 -0.00000 -0.00000 3.12417 D5 -2.87971 -0.00000 0.00000 -0.00000 -0.00000 -2.87971 D6 -0.81821 -0.00000 0.00000 -0.00000 -0.00000 -0.81822 D7 1.28149 -0.00000 0.00000 -0.00000 -0.00000 1.28149 D8 0.00389 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0.01235 D27 -3.07621 0.00000 0.00000 0.00000 0.00000 -3.07621 D28 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D29 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D30 1.20772 -0.00000 0.00000 0.00000 0.00000 1.20772 D31 -0.88532 -0.00000 0.00000 0.00000 0.00000 -0.88532 D32 -2.94760 0.00000 0.00000 0.00000 0.00000 -2.94760 D33 -2.99460 0.00000 0.00000 0.00000 0.00000 -2.99460 D34 1.19554 -0.00000 0.00000 0.00000 0.00000 1.19554 D35 -0.86674 0.00000 0.00000 0.00000 0.00000 -0.86674 D36 -0.89469 0.00000 0.00000 0.00000 0.00000 -0.89469 D37 -2.98774 -0.00000 0.00000 0.00000 0.00000 -2.98774 D38 1.23317 0.00000 0.00000 0.00000 0.00000 1.23317 D39 -0.08496 -0.00000 0.00000 -0.00000 -0.00000 -0.08496 D40 -3.11752 0.00000 0.00000 0.00000 0.00000 -3.11752 D41 1.93042 0.00000 0.00000 -0.00000 -0.00000 1.93042 D42 -1.10213 0.00000 0.00000 0.00000 0.00000 -1.10213 D43 -2.23834 -0.00000 0.00000 -0.00000 -0.00000 -2.23834 D44 1.01229 0.00000 0.00000 0.00000 0.00000 1.01229 D45 0.13009 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-3.10546 D64 0.09118 -0.00000 0.00000 -0.00000 -0.00000 0.09118 D65 0.09010 -0.00000 0.00000 -0.00000 -0.00000 0.09010 D66 -2.99644 -0.00000 0.00000 -0.00000 -0.00000 -2.99644 D67 -0.03922 0.00000 0.00000 0.00000 0.00000 -0.03922 D68 3.04468 -0.00000 0.00000 0.00000 0.00000 3.04468 D69 3.04017 -0.00000 0.00000 0.00000 0.00000 3.04017 D70 -0.04410 0.00000 0.00000 0.00000 0.00000 -0.04410 D71 0.07166 0.00000 0.00000 0.00000 0.00000 0.07166 D72 -3.13024 0.00000 0.00000 -0.00000 -0.00000 -3.13024 D73 -3.07123 0.00000 0.00000 0.00000 0.00000 -3.07123 D74 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D75 0.00763 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13341 D77 -3.11537 0.00000 0.00000 0.00000 0.00000 -3.11537 D78 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D79 -2.98339 0.00000 0.00000 0.00003 0.00003 -2.98336 D80 0.15601 0.00000 0.00000 0.00003 0.00003 0.15604 D81 0.17480 0.00000 0.00000 0.00003 0.00003 0.17483 D82 -2.96898 0.00000 0.00000 0.00003 0.00003 -2.96895 D83 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D84 0.01647 0.00000 0.00000 0.00000 0.00000 0.01647 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12293 0.00000 0.00000 0.00000 0.00000 -3.12293 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D89 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D90 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D91 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D93 3.12665 -0.00000 0.00000 -0.00000 -0.00000 3.12665 D94 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D95 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.818338D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184284 5.327270 7.763832 2 9 0 -0.091045 7.405876 1.286565 3 9 0 2.995558 10.136958 4.854869 4 8 0 2.694538 5.903337 5.077578 5 1 0 1.744033 5.734031 5.026043 6 7 0 4.827395 6.201739 1.542021 7 7 0 4.811186 8.212056 2.581785 8 7 0 4.680977 7.209786 3.479012 9 7 0 1.876912 7.709044 8.781206 10 7 0 -0.081256 9.166743 15.977937 11 6 0 4.898791 7.555526 1.439859 12 6 0 4.681027 6.023316 2.841298 13 6 0 4.408457 7.491491 4.862921 14 6 0 2.904465 7.296048 5.174688 15 6 0 2.055717 8.087008 4.125158 16 6 0 1.302611 7.385029 3.180507 17 6 0 0.628574 8.093690 2.194385 18 6 0 0.631439 9.492811 2.165032 19 6 0 1.414052 10.162252 3.082686 20 6 0 2.129866 9.476747 4.024082 21 6 0 2.547316 7.824946 6.503932 22 6 0 2.193385 7.100950 7.629115 23 6 0 1.759419 5.486597 9.392353 24 6 0 1.643065 6.831176 9.767296 25 6 0 1.278259 7.310262 11.107853 26 6 0 1.209737 6.440085 12.204949 27 6 0 0.859499 6.913509 13.460361 28 6 0 0.573986 8.275059 13.633225 29 6 0 0.643938 9.155310 12.543746 30 6 0 0.994600 8.671396 11.293307 31 6 0 0.212722 8.767192 14.926258 32 1 0 5.026495 8.072722 0.498836 33 1 0 4.572947 5.083867 3.362218 34 1 0 1.278164 6.302172 3.151688 35 1 0 -0.021705 10.001349 1.456121 36 1 0 2.557261 8.902119 6.630346 37 1 0 1.596409 4.609771 10.005158 38 1 0 1.441346 5.386090 12.091008 39 1 0 0.809417 6.238539 14.308310 40 1 0 0.422220 10.208157 12.684326 41 1 0 1.051649 9.341820 10.442545 42 1 0 4.706678 8.519513 5.056609 43 1 0 4.980609 6.812641 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173055 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938510 4.250148 0.000000 5 H 2.802635 4.488460 4.580543 0.966840 0.000000 6 N 6.816280 5.070133 5.460452 4.139842 4.675926 7 N 6.486618 5.134139 3.488361 4.004918 4.639228 8 N 5.304434 5.255232 3.647184 2.864989 3.632740 9 N 2.608137 7.754638 4.749974 4.200709 4.244948 10 N 9.345895 14.796526 11.581483 11.712075 11.621496 11 C 7.233692 4.994432 4.684910 4.563054 5.111855 12 C 5.563232 5.205894 4.880299 2.993574 3.671884 13 C 4.248068 5.748318 2.999140 2.346451 3.196002 14 C 3.331428 4.909444 2.860305 1.411788 1.951563 15 C 4.568658 3.623553 2.370247 2.466499 2.538748 16 C 5.100842 2.351538 3.639048 2.780602 2.515284 17 C 6.410309 1.347248 4.105573 4.168772 3.851043 18 C 7.149099 2.376759 3.638572 5.061979 4.853007 19 C 6.773731 3.617869 2.375381 4.874177 4.847130 20 C 5.586309 4.088393 1.369492 3.768020 3.893677 21 C 2.820908 5.861526 2.875018 2.397653 2.683532 22 C 1.778812 6.748299 4.190139 2.862826 2.974284 23 C 1.690555 8.532975 6.613823 4.434570 4.373342 24 C 2.562912 8.675265 6.073662 4.894889 4.867586 25 C 3.991944 9.916746 7.073834 6.352126 6.299989 26 C 4.680985 11.037930 8.419008 7.300147 7.233303 27 C 6.059840 12.220772 9.434398 8.640537 8.562201 28 C 6.762566 12.395071 9.294634 9.128029 9.050382 29 C 6.314598 11.415991 8.100159 8.397855 8.332540 30 C 5.005569 10.144706 6.899651 7.013361 6.961922 31 C 8.186603 13.710824 10.538183 10.552610 10.467055 32 H 8.270178 5.220576 5.230756 5.577557 6.061324 33 H 5.013897 5.608287 5.499990 2.672529 3.345711 34 H 4.800350 2.563509 4.533856 2.423682 2.013213 35 H 8.154791 2.601929 4.546840 6.106278 5.837137 36 H 3.768746 6.148842 2.206637 3.379738 3.643063 37 H 2.425684 9.310186 7.683286 5.211549 5.106597 38 H 4.390884 11.097916 8.794772 7.143265 7.080000 39 H 6.749138 13.104936 10.456788 9.427219 9.342832 40 H 7.151167 11.748412 8.241816 9.030920 8.967401 41 H 4.957315 9.427916 5.969350 6.580663 6.544771 42 H 4.886915 6.202545 2.363209 3.300534 4.066585 43 H 3.892406 6.620151 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533248 14.293506 13.517828 7.599490 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451622 12 C 1.319613 2.207911 1.346993 6.781390 14.322422 13 C 3.587108 2.425899 1.438342 4.670012 12.104032 14 C 4.253404 3.346311 2.457387 3.772718 11.363284 15 C 4.231907 3.160735 2.842361 4.674784 12.092181 16 C 4.063116 3.654112 3.396052 5.639383 12.994761 17 C 4.651360 4.202181 4.342064 6.715096 13.843469 18 C 5.368923 4.391389 4.830890 6.964682 13.835122 19 C 5.450708 3.949011 4.421191 6.221383 13.019773 20 C 4.915585 3.296838 3.456065 5.081239 12.160584 21 C 5.696852 4.545129 3.752475 2.376732 9.923033 22 C 6.693228 5.793357 4.839764 1.340615 8.896310 23 C 8.458820 7.945140 6.817073 2.307938 7.765402 24 C 8.842585 7.973418 6.993909 1.340788 6.855671 25 C 10.263057 9.273006 8.353909 2.435303 5.386327 26 C 11.262428 10.426677 9.422522 3.711791 4.830815 27 C 12.581640 11.646694 10.691997 4.854122 3.507174 28 C 12.984120 11.836054 11.005009 5.055698 2.592704 29 C 12.135191 10.839574 10.111981 4.215284 3.509943 30 C 10.764623 9.521971 8.762927 2.831121 4.832038 31 C 14.388001 13.184842 12.386697 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336725 33 H 2.151163 3.232863 2.131864 6.597393 14.053038 34 H 3.898481 4.056438 3.536954 5.833461 13.212360 35 H 6.161021 5.274990 5.830963 7.906723 14.545901 36 H 6.191657 4.684785 4.159936 2.551960 9.716443 37 H 9.197735 8.855378 7.672367 3.343985 7.697704 38 H 11.109084 10.476985 9.380168 4.067016 5.632040 39 H 13.383708 12.546725 11.541489 5.818144 3.486450 40 H 12.633603 11.194140 10.576627 4.857575 3.490832 41 H 10.165417 8.786468 8.136853 2.471247 5.652848 42 H 4.211767 2.496038 2.050575 4.747321 11.942304 43 H 4.007750 3.240815 2.081294 4.604669 11.872322 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577622 2.536596 1.564450 0.000000 16 C 3.998929 3.658280 3.533854 2.559416 1.397250 17 C 4.369631 4.596446 4.665966 3.833813 2.400972 18 C 4.742282 5.375304 5.054676 4.364681 2.801240 19 C 4.651592 5.278464 4.389608 3.848757 2.409381 20 C 4.246911 4.453492 3.136378 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769989 5.502077 3.565235 2.562794 3.642661 23 C 8.796493 7.193066 5.617185 4.730110 5.881605 24 C 8.970543 7.606005 5.668889 4.785320 5.794922 25 C 10.326593 9.031666 6.987858 6.152007 7.068649 26 C 11.434181 9.995074 8.077292 7.282125 8.289213 27 C 12.697265 11.320823 9.319075 8.542868 9.484411 28 C 12.957618 11.764516 9.603926 8.828162 9.624668 29 C 11.998308 10.965628 8.714068 7.929052 8.602733 30 C 10.657313 9.593672 7.375396 6.555659 7.269789 31 C 14.328655 13.173491 10.977357 10.222664 10.978298 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310986 3.992166 34 H 4.196450 3.428349 3.760523 2.779420 2.176665 35 H 5.494870 6.313410 6.126336 5.450583 3.886404 36 H 5.851259 5.211025 2.922429 2.195212 2.681775 37 H 9.640931 7.926782 6.531043 5.679836 6.846644 38 H 11.406461 9.821340 8.092077 7.322850 8.433692 39 H 13.566667 12.104877 10.185202 9.430302 10.424331 40 H 12.390084 11.512408 9.189382 8.428320 8.968106 41 H 9.951869 9.053387 6.769349 5.947136 6.518595 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008715 22 C 4.545799 5.741991 6.165783 5.536150 4.317952 23 C 6.511509 7.738637 8.340040 7.860848 6.699020 24 C 6.618795 7.744167 8.118012 7.472117 6.341966 25 C 7.927736 8.971386 9.227998 8.517957 7.456454 26 C 9.074254 10.162852 10.509686 9.854540 8.774653 27 C 10.300198 11.329977 11.588325 10.888434 9.860395 28 C 10.515815 11.440409 11.532809 10.750865 9.808183 29 C 9.551858 10.403680 10.384208 9.545610 8.654246 30 C 8.219923 9.124589 9.172351 8.355411 7.401287 31 C 11.876906 12.756455 12.788696 11.985808 11.092175 32 H 4.640215 4.713495 4.910130 4.908377 4.773795 33 H 4.002932 5.097151 6.033865 5.987216 5.069922 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972039 4.904196 4.898646 3.934559 2.702864 37 H 7.373211 8.607123 9.286701 8.876031 7.729509 38 H 9.133018 10.292465 10.772470 10.196192 9.070988 39 H 11.197574 12.256487 12.573033 11.906961 10.862546 40 H 9.953277 10.702917 10.545665 9.652840 8.857247 41 H 7.525238 8.352782 8.289547 7.414308 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457426 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429706 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549550 1.469592 0.000000 26 C 6.017354 4.726792 3.020262 2.506566 1.401971 27 C 7.216048 5.984799 4.403933 3.776173 2.422203 28 C 7.411036 6.328533 5.212079 4.262996 2.793625 29 C 6.470864 5.547503 4.963369 3.756133 2.422469 30 C 5.105440 4.162895 3.787019 2.477020 1.402691 31 C 8.790548 7.742589 6.616546 5.692884 4.223533 32 H 6.501454 7.733805 9.821226 9.944516 11.277494 33 H 4.635414 5.285580 6.666383 7.256881 8.706703 34 H 3.894499 4.639292 6.312105 6.646748 8.019776 35 H 6.067700 7.171108 9.302643 9.049701 10.103850 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934247 38 H 6.195692 4.838883 2.719192 2.743829 2.166940 39 H 8.151398 6.875373 5.063057 4.654781 3.407539 40 H 6.956508 6.192489 5.909172 4.626395 3.408205 41 H 4.477789 3.773652 4.057904 2.666284 2.149701 42 H 2.690727 3.866103 6.056698 5.867434 7.059313 43 H 2.820215 3.519232 5.223513 5.417527 6.738201 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420396 13.664142 13.870039 12.863075 11.538423 33 H 9.557426 10.913743 11.474711 10.784908 9.411542 34 H 9.054569 10.335267 10.688815 9.836331 8.484079 35 H 11.390186 12.426304 12.313277 11.139762 9.978571 36 H 6.241284 7.313417 7.305266 6.220387 4.923246 37 H 2.887671 4.217663 5.257619 5.292784 4.303289 38 H 1.085141 2.132296 3.387756 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225046 9.380996 9.523510 8.542091 7.259407 43 H 7.701622 8.964459 9.365191 8.597068 7.273649 31 32 33 34 35 31 C 0.000000 32 H 15.225151 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076920 4.921632 3.519117 0.000000 35 H 13.528588 5.488199 6.994688 4.271828 0.000000 36 H 8.621904 6.661865 5.415044 4.527347 5.884893 37 H 6.589080 10.683056 7.294738 7.066509 10.235889 38 H 4.580395 12.427781 9.278472 8.987617 11.685116 39 H 2.670579 14.555052 11.632470 11.166646 13.417460 40 H 2.673299 13.200212 11.418782 10.337337 11.238880 41 H 4.597573 10.783662 8.981132 7.902364 9.074297 42 H 10.847440 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779360 4.413968 7.179396 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589883 2.231028 0.000000 39 H 8.312686 4.667907 2.458136 0.000000 40 H 6.550939 6.316533 4.964169 4.306403 0.000000 41 H 4.122264 4.783342 4.303149 4.963181 2.484412 42 H 2.691288 7.031927 8.364418 10.294923 8.910116 43 H 3.393565 6.049971 7.615982 9.762952 9.160970 41 42 43 41 H 0.000000 42 H 6.560772 0.000000 43 H 6.801654 1.784663 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): 0.3397146 0.0578700 0.0550342 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 2815.7464884824 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016565255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000029 0.000017 -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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1925 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 105. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2019 751. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 -0.000000039 -0.000000092 2 9 -0.000000703 -0.000000220 0.000000288 3 9 -0.000000836 0.000000308 0.000000038 4 8 0.000000153 0.000000225 -0.000000163 5 1 0.000000154 -0.000000005 -0.000000042 6 7 -0.000000402 0.000000894 -0.000000430 7 7 -0.000000711 0.000000825 -0.000000321 8 7 -0.000000384 0.000000749 -0.000000357 9 7 0.000000221 -0.000000148 0.000000027 10 7 0.000000850 -0.000000986 0.000000369 11 6 -0.000000718 0.000000900 -0.000000365 12 6 -0.000000169 0.000000785 -0.000000412 13 6 -0.000000265 0.000000617 -0.000000291 14 6 -0.000000156 0.000000296 -0.000000145 15 6 -0.000000483 0.000000054 0.000000054 16 6 -0.000000435 0.000000006 0.000000115 17 6 -0.000000732 -0.000000074 0.000000233 18 6 -0.000001063 -0.000000106 0.000000313 19 6 -0.000001122 0.000000042 0.000000193 20 6 -0.000000812 0.000000134 0.000000099 21 6 -0.000000107 0.000000103 -0.000000041 22 6 0.000000204 -0.000000031 -0.000000020 23 6 0.000000811 -0.000000239 -0.000000075 24 6 0.000000555 -0.000000285 0.000000038 25 6 0.000000616 -0.000000421 0.000000108 26 6 0.000000959 -0.000000495 0.000000062 27 6 0.000001012 -0.000000643 0.000000134 28 6 0.000000736 -0.000000714 0.000000250 29 6 0.000000400 -0.000000629 0.000000293 30 6 0.000000345 -0.000000496 0.000000205 31 6 0.000000792 -0.000000855 0.000000334 32 1 -0.000000960 0.000000984 -0.000000355 33 1 0.000000097 0.000000730 -0.000000448 34 1 -0.000000208 -0.000000001 0.000000049 35 1 -0.000001265 -0.000000216 0.000000425 36 1 -0.000000336 0.000000105 0.000000017 37 1 0.000001088 -0.000000283 -0.000000089 38 1 0.000001179 -0.000000432 -0.000000015 39 1 0.000001281 -0.000000695 0.000000110 40 1 0.000000177 -0.000000692 0.000000370 41 1 0.000000078 -0.000000432 0.000000238 42 1 -0.000000457 0.000000670 -0.000000290 43 1 -0.000000005 0.000000710 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000012 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 74 Trust test= 0.00D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00030 0.00261 0.00568 0.00614 0.01064 Eigenvalues --- 0.01301 0.01349 0.01526 0.01583 0.01794 Eigenvalues --- 0.01825 0.01833 0.01907 0.02021 0.02054 Eigenvalues --- 0.02062 0.02082 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02171 0.02195 0.02201 0.02289 Eigenvalues --- 0.02363 0.02379 0.02453 0.02465 0.02518 Eigenvalues --- 0.02570 0.04011 0.04664 0.05394 0.05531 Eigenvalues --- 0.05747 0.06200 0.06526 0.07307 0.07328 Eigenvalues --- 0.08138 0.08336 0.09262 0.12654 0.13215 Eigenvalues --- 0.14890 0.15646 0.15839 0.15860 0.15967 Eigenvalues --- 0.15996 0.16005 0.16010 0.16013 0.16144 Eigenvalues --- 0.16278 0.16467 0.19187 0.21102 0.22026 Eigenvalues --- 0.22987 0.22995 0.23417 0.23614 0.23768 Eigenvalues --- 0.23950 0.24400 0.24703 0.24888 0.24928 Eigenvalues --- 0.25045 0.25323 0.25794 0.25968 0.26010 Eigenvalues --- 0.27000 0.30388 0.32470 0.33479 0.34342 Eigenvalues --- 0.34442 0.34899 0.35074 0.35265 0.35298 Eigenvalues --- 0.35317 0.35387 0.35417 0.35620 0.35783 Eigenvalues --- 0.35966 0.36005 0.36404 0.37480 0.40080 Eigenvalues --- 0.40726 0.41245 0.41569 0.42097 0.42359 Eigenvalues --- 0.43299 0.43743 0.44949 0.45080 0.45472 Eigenvalues --- 0.45840 0.46510 0.46727 0.46886 0.48555 Eigenvalues --- 0.49240 0.51360 0.51885 0.52254 0.53160 Eigenvalues --- 0.53844 0.54073 0.54471 0.56469 0.57343 Eigenvalues --- 0.60245 0.66573 1.26218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.57605887D-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: 0.22612 0.77388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 -0.00000 0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 -0.00000 0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 0.00000 -0.00000 0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 0.00000 2.66789 R7 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 -0.00000 0.00000 2.49371 R9 2.55394 0.00000 -0.00000 0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 0.00000 -0.00000 2.54545 R12 2.71807 0.00000 0.00000 -0.00000 0.00000 2.71807 R13 2.53340 -0.00000 -0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 -0.00000 0.00000 2.53372 R15 2.19736 -0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04346 0.00000 0.00000 -0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 0.00000 2.04021 R18 2.92596 -0.00000 -0.00000 0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R21 2.95638 -0.00000 -0.00000 0.00000 -0.00000 2.95638 R22 2.78642 0.00000 -0.00000 0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 0.00000 -0.00000 0.00000 2.63689 R25 2.62459 -0.00000 -0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 -0.00000 0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 0.00000 0.00000 2.05951 R30 2.58315 0.00000 0.00000 -0.00000 0.00000 2.58315 R31 2.61539 0.00000 0.00000 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D94 -0.01041 0.00000 0.00000 -0.00000 0.00000 -0.01041 D95 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 -0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D106 0.00101 0.00000 -0.00000 0.00000 -0.00000 0.00101 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 0.000017 0.000004 NO Predicted change in Energy=-4.563540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184290 5.327270 7.763833 2 9 0 -0.091046 7.405862 1.286567 3 9 0 2.995548 10.136959 4.854868 4 8 0 2.694546 5.903337 5.077579 5 1 0 1.744042 5.734027 5.026044 6 7 0 4.827400 6.201746 1.542021 7 7 0 4.811182 8.212063 2.581784 8 7 0 4.680979 7.209794 3.479012 9 7 0 1.876912 7.709044 8.781206 10 7 0 -0.081253 9.166746 15.977937 11 6 0 4.898790 7.555532 1.439858 12 6 0 4.681034 6.023323 2.841298 13 6 0 4.408458 7.491499 4.862920 14 6 0 2.904467 7.296050 5.174688 15 6 0 2.055715 8.087005 4.125159 16 6 0 1.302612 7.385022 3.180508 17 6 0 0.628571 8.093680 2.194386 18 6 0 0.631430 9.492801 2.165033 19 6 0 1.414040 10.162246 3.082686 20 6 0 2.129858 9.476745 4.024082 21 6 0 2.547316 7.824946 6.503932 22 6 0 2.193387 7.100949 7.629115 23 6 0 1.759423 5.486596 9.392353 24 6 0 1.643065 6.831175 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209708 6.440080 12.204943 27 6 0 0.859470 6.913505 13.460355 28 6 0 0.573987 8.275060 13.633225 29 6 0 0.643967 9.155316 12.543751 30 6 0 0.994628 8.671400 11.293313 31 6 0 0.212724 8.767194 14.926258 32 1 0 5.026491 8.072728 0.498834 33 1 0 4.572959 5.083873 3.362219 34 1 0 1.278169 6.302165 3.151690 35 1 0 -0.021717 10.001335 1.456123 36 1 0 2.557258 8.902120 6.630346 37 1 0 1.596416 4.609770 10.005158 38 1 0 1.441292 5.386080 12.090998 39 1 0 0.809366 6.238531 14.308300 40 1 0 0.422272 10.208167 12.684335 41 1 0 1.051699 9.341828 10.442554 42 1 0 4.706675 8.519522 5.056608 43 1 0 4.980614 6.812651 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173051 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802634 4.488459 4.580543 0.966840 0.000000 6 N 6.816281 5.070134 5.460452 4.139841 4.675925 7 N 6.486619 5.134139 3.488361 4.004917 4.639226 8 N 5.304436 5.255233 3.647184 2.864989 3.632739 9 N 2.608137 7.754637 4.749974 4.200709 4.244949 10 N 9.345896 14.796525 11.581480 11.712075 11.621498 11 C 7.233693 4.994433 4.684910 4.563053 5.111853 12 C 5.563233 5.205895 4.880300 2.993574 3.671884 13 C 4.248070 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860305 1.411788 1.951563 15 C 4.568656 3.623553 2.370247 2.466499 2.538748 16 C 5.100839 2.351538 3.639048 2.780602 2.515282 17 C 6.410306 1.347248 4.105573 4.168772 3.851041 18 C 7.149097 2.376759 3.638572 5.061979 4.853006 19 C 6.773730 3.617869 2.375381 4.874177 4.847129 20 C 5.586308 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861526 2.875018 2.397653 2.683532 22 C 1.778812 6.748298 4.190139 2.862826 2.974285 23 C 1.690555 8.532971 6.613823 4.434570 4.373342 24 C 2.562912 8.675262 6.073662 4.894889 4.867587 25 C 3.991944 9.916743 7.073834 6.352126 6.299990 26 C 4.680985 11.037918 8.419011 7.300148 7.233299 27 C 6.059840 12.220762 9.434400 8.640537 8.562199 28 C 6.762567 12.395069 9.294632 9.128030 9.050384 29 C 6.314599 11.415999 8.100154 8.397855 8.332545 30 C 5.005570 10.144714 6.899646 7.013362 6.961928 31 C 8.186604 13.710823 10.538181 10.552611 10.467057 32 H 8.270178 5.220577 5.230756 5.577556 6.061322 33 H 5.013899 5.608289 5.499991 2.672529 3.345711 34 H 4.800348 2.563509 4.533856 2.423682 2.013211 35 H 8.154788 2.601929 4.546840 6.106277 5.837136 36 H 3.768746 6.148843 2.206637 3.379738 3.643064 37 H 2.425684 9.310182 7.683286 5.211549 5.106596 38 H 4.390885 11.097897 8.794780 7.143266 7.079994 39 H 6.749138 13.104920 10.456792 9.427219 9.342827 40 H 7.151168 11.748426 8.241807 9.030921 8.967409 41 H 4.957317 9.427933 5.969340 6.580663 6.544780 42 H 4.886918 6.202545 2.363209 3.300534 4.066585 43 H 3.892409 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533247 14.293504 13.517827 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451620 12 C 1.319613 2.207911 1.346993 6.781391 14.322422 13 C 3.587108 2.425899 1.438342 4.670013 12.104031 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674784 12.092180 16 C 4.063117 3.654112 3.396052 5.639382 12.994760 17 C 4.651361 4.202181 4.342065 6.715095 13.843467 18 C 5.368925 4.391389 4.830891 6.964680 13.835120 19 C 5.450709 3.949011 4.421192 6.221381 13.019770 20 C 4.915585 3.296838 3.456065 5.081238 12.160582 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839764 1.340615 8.896309 23 C 8.458821 7.945141 6.817075 2.307938 7.765404 24 C 8.842586 7.973419 6.993911 1.340788 6.855671 25 C 10.263058 9.273007 8.353910 2.435303 5.386328 26 C 11.262434 10.426684 9.422529 3.711793 4.830815 27 C 12.581644 11.646699 10.692003 4.854123 3.507174 28 C 12.984120 11.836053 11.005009 5.055697 2.592704 29 C 12.135187 10.839567 10.111974 4.215282 3.509944 30 C 10.764619 9.521965 8.762920 2.831119 4.832038 31 C 14.388001 13.184841 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336724 33 H 2.151163 3.232863 2.131864 6.597394 14.053038 34 H 3.898482 4.056438 3.536954 5.833460 13.212360 35 H 6.161022 5.274990 5.830963 7.906721 14.545899 36 H 6.191657 4.684784 4.159935 2.551960 9.716441 37 H 9.197735 8.855378 7.672368 3.343985 7.697707 38 H 11.109094 10.476999 9.380182 4.067020 5.632040 39 H 13.383715 12.546734 11.541499 5.818146 3.486450 40 H 12.633595 11.194128 10.576616 4.857572 3.490832 41 H 10.165408 8.786455 8.136840 2.471242 5.652848 42 H 4.211767 2.496038 2.050575 4.747322 11.942302 43 H 4.007750 3.240815 2.081294 4.604670 11.872321 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577622 2.536596 1.564450 0.000000 16 C 3.998929 3.658281 3.533854 2.559416 1.397250 17 C 4.369632 4.596447 4.665966 3.833813 2.400972 18 C 4.742283 5.375305 5.054676 4.364681 2.801240 19 C 4.651593 5.278465 4.389608 3.848757 2.409381 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769989 5.502078 3.565236 2.562794 3.642660 23 C 8.796494 7.193067 5.617187 4.730111 5.881603 24 C 8.970544 7.606006 5.668891 4.785320 5.794921 25 C 10.326593 9.031667 6.987859 6.152008 7.068648 26 C 11.434186 9.995081 8.077301 7.282127 8.289210 27 C 12.697270 11.320828 9.319082 8.542870 9.484408 28 C 12.957617 11.764516 9.603926 8.828162 9.624667 29 C 11.998303 10.965623 8.714061 7.929049 8.602733 30 C 10.657308 9.593667 7.375388 6.555657 7.269790 31 C 14.328654 13.173491 10.977356 10.222664 10.978297 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310986 3.992167 34 H 4.196450 3.428350 3.760523 2.779420 2.176666 35 H 5.494871 6.313411 6.126337 5.450583 3.886404 36 H 5.851259 5.211024 2.922428 2.195211 2.681775 37 H 9.640931 7.926783 6.531045 5.679836 6.846643 38 H 11.406472 9.821352 8.092094 7.322855 8.433689 39 H 13.566675 12.104885 10.185214 9.430305 10.424327 40 H 12.390074 11.512399 9.189368 8.428316 8.968108 41 H 9.951859 9.053377 6.769333 5.947131 6.518597 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027764 4.295604 3.008715 22 C 4.545798 5.741990 6.165782 5.536148 4.317952 23 C 6.511506 7.738633 8.340036 7.860845 6.699018 24 C 6.618794 7.744164 8.118009 7.472115 6.341965 25 C 7.927735 8.971384 9.227996 8.517955 7.456453 26 C 9.074248 10.162842 10.509677 9.854535 8.774651 27 C 10.300192 11.329969 11.588317 10.888429 9.860393 28 C 10.515814 11.440407 11.532807 10.750862 9.808181 29 C 9.551862 10.403685 10.384212 9.545611 8.654245 30 C 8.219928 9.124594 9.172356 8.355413 7.401286 31 C 11.876906 12.756454 12.788694 11.985805 11.092173 32 H 4.640215 4.713495 4.910131 4.908378 4.773795 33 H 4.002933 5.097152 6.033867 5.987217 5.069923 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904197 4.898647 3.934559 2.702865 37 H 7.373208 8.607120 9.286698 8.876028 7.729507 38 H 9.133008 10.292451 10.772457 10.196186 9.070987 39 H 11.197565 12.256474 12.573021 11.906955 10.862544 40 H 9.953284 10.702927 10.545673 9.652843 8.857246 41 H 7.525248 8.352795 8.289559 7.414313 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457426 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017357 4.726793 3.020261 2.506567 1.401971 27 C 7.216050 5.984800 4.403933 3.776174 2.422203 28 C 7.411036 6.328533 5.212080 4.262997 2.793625 29 C 6.470861 5.547501 4.963371 3.756133 2.422469 30 C 5.105437 4.162893 3.787021 2.477020 1.402691 31 C 8.790548 7.742589 6.616547 5.692885 4.223533 32 H 6.501454 7.733805 9.821227 9.944517 11.277494 33 H 4.635414 5.285580 6.666385 7.256883 8.706704 34 H 3.894499 4.639291 6.312103 6.646747 8.019775 35 H 6.067700 7.171106 9.302639 9.049697 10.103847 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934249 38 H 6.195698 4.838887 2.719190 2.743830 2.166940 39 H 8.151401 6.875375 5.063056 4.654782 3.407539 40 H 6.956503 6.192487 5.909174 4.626395 3.408206 41 H 4.477784 3.773649 4.057906 2.666284 2.149701 42 H 2.690727 3.866104 6.056701 5.867436 7.059314 43 H 2.820215 3.519233 5.223517 5.417530 6.738203 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420401 13.664146 13.870038 12.863069 11.538418 33 H 9.557433 10.913748 11.474712 10.784904 9.411538 34 H 9.054562 10.335261 10.688815 9.836336 8.484085 35 H 11.390175 12.426294 12.313274 11.139766 9.978577 36 H 6.241288 7.313419 7.305265 6.220383 4.923241 37 H 2.887669 4.217662 5.257622 5.292788 4.303294 38 H 1.085141 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225057 9.381005 9.523510 8.542081 7.259397 43 H 7.701635 8.964469 9.365191 8.597059 7.273639 31 32 33 34 35 31 C 0.000000 32 H 15.225150 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076920 4.921632 3.519119 0.000000 35 H 13.528585 5.488200 6.994689 4.271828 0.000000 36 H 8.621903 6.661864 5.415044 4.527348 5.884894 37 H 6.589083 10.683056 7.294739 7.066506 10.235885 38 H 4.580394 12.427792 9.278483 8.987606 11.685100 39 H 2.670579 14.555059 11.632478 11.166636 13.417446 40 H 2.673299 13.200203 11.418775 10.337346 11.238890 41 H 4.597573 10.783652 8.981124 7.902376 9.074311 42 H 10.847439 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779360 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589890 2.231020 0.000000 39 H 8.312689 4.667905 2.458135 0.000000 40 H 6.550932 6.316538 4.964169 4.306403 0.000000 41 H 4.122255 4.783347 4.303149 4.963181 2.484412 42 H 2.691287 7.031929 8.364439 10.294937 8.910098 43 H 3.393564 6.049973 7.616005 9.762969 9.160954 41 42 43 41 H 0.000000 42 H 6.560751 0.000000 43 H 6.801634 1.784663 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): 0.3397144 0.0578700 0.0550342 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 2815.7465035297 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016715850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000023 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2117. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2141 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3195 979. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000000038 -0.000000118 2 9 -0.000000704 -0.000000216 0.000000290 3 9 -0.000000870 0.000000280 0.000000005 4 8 0.000000138 0.000000212 -0.000000160 5 1 0.000000175 0.000000006 -0.000000040 6 7 -0.000000397 0.000000885 -0.000000427 7 7 -0.000000714 0.000000827 -0.000000316 8 7 -0.000000371 0.000000744 -0.000000351 9 7 0.000000217 -0.000000167 0.000000060 10 7 0.000000843 -0.000000981 0.000000385 11 6 -0.000000718 0.000000904 -0.000000369 12 6 -0.000000186 0.000000788 -0.000000414 13 6 -0.000000243 0.000000617 -0.000000304 14 6 -0.000000167 0.000000243 -0.000000109 15 6 -0.000000480 0.000000144 0.000000041 16 6 -0.000000452 -0.000000005 0.000000100 17 6 -0.000000750 -0.000000124 0.000000221 18 6 -0.000001063 -0.000000097 0.000000298 19 6 -0.000001076 0.000000036 0.000000254 20 6 -0.000000793 0.000000158 0.000000116 21 6 -0.000000110 0.000000115 -0.000000028 22 6 0.000000213 -0.000000036 -0.000000050 23 6 0.000000806 -0.000000216 -0.000000059 24 6 0.000000549 -0.000000264 0.000000035 25 6 0.000000622 -0.000000418 0.000000096 26 6 0.000000964 -0.000000489 0.000000066 27 6 0.000001024 -0.000000636 0.000000141 28 6 0.000000738 -0.000000712 0.000000242 29 6 0.000000390 -0.000000640 0.000000281 30 6 0.000000334 -0.000000499 0.000000218 31 6 0.000000800 -0.000000865 0.000000311 32 1 -0.000000960 0.000000984 -0.000000355 33 1 0.000000097 0.000000733 -0.000000451 34 1 -0.000000206 -0.000000006 0.000000050 35 1 -0.000001276 -0.000000208 0.000000410 36 1 -0.000000334 0.000000102 0.000000014 37 1 0.000001087 -0.000000290 -0.000000081 38 1 0.000001189 -0.000000434 -0.000000018 39 1 0.000001290 -0.000000692 0.000000108 40 1 0.000000171 -0.000000699 0.000000368 41 1 0.000000069 -0.000000437 0.000000239 42 1 -0.000000459 0.000000674 -0.000000289 43 1 -0.000000013 0.000000714 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000004 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 75 DE= 1.00D-11 DEPred=-4.56D-12 R=-2.19D+00 Trust test=-2.19D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00039 0.00229 0.00569 0.00611 0.01061 Eigenvalues --- 0.01292 0.01343 0.01519 0.01582 0.01794 Eigenvalues --- 0.01819 0.01832 0.01898 0.02021 0.02052 Eigenvalues --- 0.02062 0.02080 0.02123 0.02128 0.02164 Eigenvalues --- 0.02166 0.02170 0.02195 0.02200 0.02289 Eigenvalues --- 0.02362 0.02382 0.02453 0.02465 0.02519 Eigenvalues --- 0.02572 0.04010 0.04661 0.05387 0.05532 Eigenvalues --- 0.05746 0.06180 0.06521 0.07281 0.07323 Eigenvalues --- 0.08134 0.08336 0.09243 0.12655 0.13205 Eigenvalues --- 0.14893 0.15619 0.15840 0.15849 0.15967 Eigenvalues --- 0.15997 0.16005 0.16010 0.16014 0.16142 Eigenvalues --- 0.16277 0.16459 0.19206 0.21051 0.22025 Eigenvalues --- 0.22985 0.22995 0.23412 0.23601 0.23768 Eigenvalues --- 0.23945 0.24386 0.24688 0.24892 0.24932 Eigenvalues --- 0.25046 0.25325 0.25798 0.25972 0.26006 Eigenvalues --- 0.26988 0.30384 0.32436 0.33482 0.34343 Eigenvalues --- 0.34425 0.34901 0.35069 0.35266 0.35297 Eigenvalues --- 0.35318 0.35387 0.35418 0.35619 0.35781 Eigenvalues --- 0.35966 0.36007 0.36377 0.37424 0.40122 Eigenvalues --- 0.40729 0.41237 0.41572 0.42102 0.42359 Eigenvalues --- 0.43338 0.43769 0.44947 0.45037 0.45475 Eigenvalues --- 0.45846 0.46511 0.46715 0.46881 0.48534 Eigenvalues --- 0.49245 0.51356 0.51884 0.52257 0.53157 Eigenvalues --- 0.53883 0.54079 0.54524 0.56475 0.57349 Eigenvalues --- 0.60218 0.66488 1.26234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.73046244D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.85818572D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 -0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 0.00000 0.00000 0.00000 2.53340 R14 2.53372 -0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 -0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 -0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R43 2.70214 -0.00000 0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 -0.00000 0.00000 0.00000 0.00000 2.61898 R45 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 -0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 -0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 -0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 -0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90507 -0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 0.00000 0.00000 -0.00000 -0.00000 1.95144 A26 1.86713 -0.00000 0.00000 0.00000 0.00000 1.86713 A27 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A28 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A29 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A30 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A31 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A32 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 A33 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A34 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A35 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.06283 0.00000 0.00000 -0.00000 -0.00000 2.06283 A37 2.07023 -0.00000 0.00000 0.00000 0.00000 2.07023 A38 2.14873 -0.00000 0.00000 0.00000 0.00000 2.14873 A39 2.10817 -0.00000 0.00000 0.00000 0.00000 2.10817 A40 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11943 0.00000 0.00000 -0.00000 -0.00000 2.11943 A43 2.22333 -0.00000 0.00000 -0.00000 -0.00000 2.22333 A44 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A45 2.01210 0.00000 0.00000 0.00000 0.00000 2.01210 A46 1.96708 -0.00000 0.00000 0.00000 0.00000 1.96708 A47 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 A48 2.11970 0.00000 0.00000 -0.00000 -0.00000 2.11970 A49 1.94895 0.00000 0.00000 -0.00000 -0.00000 1.94895 A50 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A51 2.23157 -0.00000 0.00000 -0.00000 -0.00000 2.23157 A52 2.00110 -0.00000 0.00000 0.00000 0.00000 2.00110 A53 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A54 2.18674 0.00000 0.00000 -0.00000 -0.00000 2.18674 A55 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08168 -0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10471 0.00000 0.00000 -0.00000 -0.00000 2.10471 A59 2.10629 0.00000 0.00000 -0.00000 -0.00000 2.10629 A60 2.07211 -0.00000 0.00000 0.00000 0.00000 2.07211 A61 2.08825 -0.00000 0.00000 -0.00000 -0.00000 2.08825 A62 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A64 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A65 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A68 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10514 A71 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D2 3.07903 -0.00000 0.00000 -0.00000 -0.00000 3.07903 D3 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12417 0.00000 0.00000 -0.00000 -0.00000 3.12417 D5 -2.87971 0.00000 0.00000 -0.00000 -0.00000 -2.87972 D6 -0.81822 -0.00000 0.00000 -0.00000 -0.00000 -0.81822 D7 1.28149 -0.00000 0.00000 -0.00000 -0.00000 1.28149 D8 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01167 D11 3.12936 -0.00000 0.00000 -0.00000 -0.00000 3.12936 D12 -0.01234 0.00000 0.00000 -0.00000 -0.00000 -0.01234 D13 -3.02420 0.00000 0.00000 0.00000 0.00000 -3.02420 D14 0.00522 -0.00000 0.00000 0.00000 0.00000 0.00522 D15 -3.12786 -0.00000 0.00000 0.00000 0.00000 -3.12786 D16 0.01593 0.00000 0.00000 0.00000 0.00000 0.01593 D17 -3.12512 0.00000 0.00000 0.00000 0.00000 -3.12512 D18 3.01421 -0.00000 0.00000 -0.00000 -0.00000 3.01421 D19 -0.12685 0.00000 0.00000 -0.00000 -0.00000 -0.12685 D20 1.74610 0.00000 0.00000 0.00000 0.00000 1.74610 D21 -0.36344 0.00000 0.00000 0.00000 0.00000 -0.36344 D22 -2.45194 -0.00000 0.00000 0.00000 0.00000 -2.45194 D23 -1.23844 0.00000 0.00000 0.00000 0.00000 -1.23844 D24 2.93520 0.00000 0.00000 0.00000 0.00000 2.93520 D25 0.84670 -0.00000 0.00000 0.00000 0.00000 0.84670 D26 0.01235 0.00000 0.00000 0.00000 0.00000 0.01235 D27 -3.07621 0.00000 0.00000 0.00000 0.00000 -3.07621 D28 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D29 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D30 1.20772 0.00000 0.00000 0.00000 0.00000 1.20772 D31 -0.88532 -0.00000 0.00000 0.00000 0.00000 -0.88532 D32 -2.94760 0.00000 0.00000 0.00000 0.00000 -2.94760 D33 -2.99460 0.00000 0.00000 0.00000 0.00000 -2.99460 D34 1.19554 -0.00000 0.00000 0.00000 0.00000 1.19554 D35 -0.86674 0.00000 0.00000 0.00000 0.00000 -0.86674 D36 -0.89469 0.00000 0.00000 0.00000 0.00000 -0.89469 D37 -2.98774 -0.00000 0.00000 0.00000 0.00000 -2.98774 D38 1.23317 0.00000 0.00000 -0.00000 -0.00000 1.23317 D39 -0.08496 0.00000 0.00000 -0.00000 -0.00000 -0.08496 D40 -3.11752 0.00000 0.00000 -0.00000 -0.00000 -3.11752 D41 1.93042 -0.00000 0.00000 -0.00000 -0.00000 1.93042 D42 -1.10213 0.00000 0.00000 -0.00000 -0.00000 -1.10213 D43 -2.23834 -0.00000 0.00000 -0.00000 -0.00000 -2.23834 D44 1.01229 0.00000 0.00000 -0.00000 -0.00000 1.01229 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-2.96898 0.00000 0.00000 0.00003 0.00003 -2.96895 D83 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D84 0.01647 0.00000 0.00000 0.00000 0.00000 0.01647 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12293 0.00000 0.00000 0.00000 0.00000 -3.12293 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D89 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D90 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D91 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D93 3.12665 -0.00000 0.00000 -0.00000 -0.00000 3.12665 D94 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D95 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.019418D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184284 5.327270 7.763832 2 9 0 -0.091044 7.405878 1.286564 3 9 0 2.995559 10.136958 4.854870 4 8 0 2.694537 5.903337 5.077578 5 1 0 1.744031 5.734032 5.026044 6 7 0 4.827394 6.201739 1.542021 7 7 0 4.811186 8.212055 2.581786 8 7 0 4.680977 7.209785 3.479013 9 7 0 1.876912 7.709045 8.781206 10 7 0 -0.081256 9.166743 15.977937 11 6 0 4.898791 7.555525 1.439859 12 6 0 4.681026 6.023315 2.841298 13 6 0 4.408456 7.491491 4.862921 14 6 0 2.904465 7.296048 5.174688 15 6 0 2.055717 8.087009 4.125158 16 6 0 1.302611 7.385030 3.180506 17 6 0 0.628575 8.093691 2.194384 18 6 0 0.631441 9.492812 2.165031 19 6 0 1.414053 10.162253 3.082685 20 6 0 2.129866 9.476748 4.024082 21 6 0 2.547315 7.824946 6.503932 22 6 0 2.193384 7.100950 7.629115 23 6 0 1.759419 5.486597 9.392354 24 6 0 1.643065 6.831176 9.767296 25 6 0 1.278260 7.310262 11.107853 26 6 0 1.209741 6.440085 12.204950 27 6 0 0.859502 6.913510 13.460362 28 6 0 0.573986 8.275058 13.633226 29 6 0 0.643934 9.155310 12.543746 30 6 0 0.994597 8.671395 11.293307 31 6 0 0.212722 8.767192 14.926258 32 1 0 5.026496 8.072721 0.498836 33 1 0 4.572946 5.083866 3.362218 34 1 0 1.278164 6.302173 3.151688 35 1 0 -0.021703 10.001350 1.456120 36 1 0 2.557260 8.902119 6.630346 37 1 0 1.596409 4.609771 10.005158 38 1 0 1.441353 5.386091 12.091009 39 1 0 0.809424 6.238540 14.308311 40 1 0 0.422214 10.208156 12.684325 41 1 0 1.051643 9.341819 10.442544 42 1 0 4.706678 8.519512 5.056610 43 1 0 4.980608 6.812640 5.499973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173056 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802635 4.488461 4.580543 0.966840 0.000000 6 N 6.816279 5.070133 5.460452 4.139842 4.675927 7 N 6.486618 5.134139 3.488361 4.004918 4.639228 8 N 5.304434 5.255232 3.647184 2.864989 3.632740 9 N 2.608137 7.754639 4.749974 4.200709 4.244948 10 N 9.345895 14.796527 11.581483 11.712075 11.621496 11 C 7.233692 4.994432 4.684910 4.563054 5.111855 12 C 5.563231 5.205894 4.880300 2.993574 3.671885 13 C 4.248068 5.748318 2.999140 2.346451 3.196002 14 C 3.331428 4.909444 2.860305 1.411788 1.951563 15 C 4.568658 3.623553 2.370247 2.466499 2.538749 16 C 5.100843 2.351538 3.639048 2.780602 2.515284 17 C 6.410310 1.347248 4.105573 4.168772 3.851043 18 C 7.149100 2.376759 3.638572 5.061979 4.853008 19 C 6.773732 3.617869 2.375381 4.874177 4.847130 20 C 5.586310 4.088393 1.369492 3.768020 3.893677 21 C 2.820908 5.861526 2.875018 2.397653 2.683531 22 C 1.778812 6.748300 4.190139 2.862826 2.974284 23 C 1.690555 8.532976 6.613823 4.434570 4.373342 24 C 2.562912 8.675266 6.073662 4.894889 4.867586 25 C 3.991944 9.916747 7.073834 6.352126 6.299989 26 C 4.680985 11.037932 8.419007 7.300147 7.233303 27 C 6.059840 12.220775 9.434397 8.640537 8.562201 28 C 6.762566 12.395072 9.294634 9.128029 9.050382 29 C 6.314597 11.415991 8.100160 8.397855 8.332539 30 C 5.005569 10.144706 6.899652 7.013361 6.961921 31 C 8.186603 13.710825 10.538183 10.552610 10.467054 32 H 8.270178 5.220576 5.230756 5.577557 6.061324 33 H 5.013896 5.608287 5.499990 2.672529 3.345712 34 H 4.800351 2.563509 4.533856 2.423682 2.013213 35 H 8.154792 2.601929 4.546840 6.106277 5.837138 36 H 3.768746 6.148842 2.206637 3.379738 3.643063 37 H 2.425684 9.310188 7.683286 5.211549 5.106597 38 H 4.390885 11.097919 8.794771 7.143265 7.080001 39 H 6.749138 13.104939 10.456787 9.427219 9.342832 40 H 7.151167 11.748411 8.241817 9.030920 8.967400 41 H 4.957315 9.427915 5.969351 6.580663 6.544769 42 H 4.886915 6.202545 2.363209 3.300534 4.066585 43 H 3.892405 6.620151 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533248 14.293506 13.517828 7.599490 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451622 12 C 1.319613 2.207911 1.346993 6.781390 14.322422 13 C 3.587108 2.425899 1.438342 4.670012 12.104032 14 C 4.253404 3.346311 2.457387 3.772718 11.363284 15 C 4.231907 3.160735 2.842361 4.674785 12.092182 16 C 4.063116 3.654112 3.396052 5.639383 12.994762 17 C 4.651360 4.202181 4.342064 6.715097 13.843470 18 C 5.368923 4.391389 4.830890 6.964682 13.835124 19 C 5.450708 3.949011 4.421191 6.221383 13.019774 20 C 4.915585 3.296838 3.456065 5.081239 12.160585 21 C 5.696852 4.545129 3.752475 2.376732 9.923033 22 C 6.693228 5.793356 4.839764 1.340615 8.896310 23 C 8.458819 7.945140 6.817073 2.307938 7.765402 24 C 8.842584 7.973417 6.993909 1.340788 6.855671 25 C 10.263057 9.273006 8.353909 2.435303 5.386327 26 C 11.262428 10.426676 9.422520 3.711791 4.830815 27 C 12.581639 11.646693 10.691996 4.854121 3.507174 28 C 12.984120 11.836054 11.005009 5.055698 2.592704 29 C 12.135192 10.839574 10.111981 4.215284 3.509943 30 C 10.764624 9.521972 8.762927 2.831121 4.832038 31 C 14.388001 13.184842 12.386697 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336725 33 H 2.151163 3.232863 2.131864 6.597393 14.053037 34 H 3.898481 4.056438 3.536953 5.833461 13.212360 35 H 6.161020 5.274989 5.830962 7.906724 14.545903 36 H 6.191657 4.684785 4.159936 2.551960 9.716443 37 H 9.197734 8.855377 7.672366 3.343985 7.697704 38 H 11.109082 10.476983 9.380165 4.067016 5.632040 39 H 13.383707 12.546723 11.541488 5.818144 3.486450 40 H 12.633603 11.194141 10.576628 4.857575 3.490832 41 H 10.165417 8.786470 8.136854 2.471247 5.652848 42 H 4.211767 2.496038 2.050575 4.747321 11.942304 43 H 4.007750 3.240815 2.081294 4.604668 11.872321 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577622 2.536596 1.564450 0.000000 16 C 3.998929 3.658280 3.533854 2.559416 1.397250 17 C 4.369631 4.596446 4.665966 3.833813 2.400972 18 C 4.742282 5.375303 5.054675 4.364681 2.801240 19 C 4.651592 5.278464 4.389608 3.848757 2.409381 20 C 4.246911 4.453492 3.136378 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769989 5.502077 3.565234 2.562794 3.642661 23 C 8.796493 7.193065 5.617184 4.730110 5.881605 24 C 8.970543 7.606004 5.668889 4.785320 5.794922 25 C 10.326593 9.031666 6.987858 6.152007 7.068650 26 C 11.434180 9.995073 8.077290 7.282125 8.289214 27 C 12.697264 11.320822 9.319073 8.542868 9.484411 28 C 12.957618 11.764516 9.603926 8.828162 9.624668 29 C 11.998309 10.965628 8.714069 7.929052 8.602733 30 C 10.657313 9.593672 7.375397 6.555659 7.269790 31 C 14.328655 13.173491 10.977357 10.222664 10.978299 32 H 1.081353 3.131539 4.445789 5.193249 4.687851 33 H 3.148132 1.079632 2.841799 3.310986 3.992166 34 H 4.196450 3.428349 3.760522 2.779420 2.176665 35 H 5.494869 6.313409 6.126336 5.450583 3.886404 36 H 5.851259 5.211025 2.922429 2.195212 2.681775 37 H 9.640930 7.926781 6.531043 5.679836 6.846645 38 H 11.406459 9.821339 8.092074 7.322850 8.433693 39 H 13.566666 12.104876 10.185201 9.430302 10.424331 40 H 12.390085 11.512409 9.189383 8.428320 8.968106 41 H 9.951870 9.053388 6.769350 5.947136 6.518595 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008715 22 C 4.545800 5.741992 6.165784 5.536150 4.317953 23 C 6.511510 7.738638 8.340041 7.860849 6.699020 24 C 6.618796 7.744168 8.118013 7.472118 6.341966 25 C 7.927737 8.971387 9.227999 8.517958 7.456454 26 C 9.074256 10.162854 10.509688 9.854541 8.774653 27 C 10.300199 11.329979 11.588327 10.888435 9.860395 28 C 10.515816 11.440410 11.532810 10.750866 9.808183 29 C 9.551859 10.403680 10.384209 9.545611 8.654247 30 C 8.219923 9.124589 9.172351 8.355412 7.401288 31 C 11.876907 12.756456 12.788697 11.985809 11.092176 32 H 4.640215 4.713495 4.910130 4.908377 4.773795 33 H 4.002931 5.097151 6.033865 5.987216 5.069922 34 H 1.083516 2.132588 3.401753 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972039 4.904196 4.898646 3.934559 2.702864 37 H 7.373212 8.607125 9.286703 8.876031 7.729509 38 H 9.133020 10.292468 10.772472 10.196193 9.070988 39 H 11.197576 12.256489 12.573035 11.906963 10.862547 40 H 9.953276 10.702916 10.545665 9.652841 8.857248 41 H 7.525237 8.352781 8.289547 7.414308 6.509794 42 H 4.049010 5.000458 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457426 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429706 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549550 1.469592 0.000000 26 C 6.017354 4.726791 3.020262 2.506566 1.401971 27 C 7.216048 5.984799 4.403933 3.776173 2.422203 28 C 7.411036 6.328533 5.212079 4.262996 2.793625 29 C 6.470864 5.547503 4.963369 3.756133 2.422469 30 C 5.105441 4.162895 3.787019 2.477020 1.402691 31 C 8.790548 7.742589 6.616546 5.692884 4.223533 32 H 6.501454 7.733805 9.821226 9.944516 11.277494 33 H 4.635414 5.285579 6.666383 7.256881 8.706702 34 H 3.894499 4.639292 6.312106 6.646749 8.019777 35 H 6.067701 7.171109 9.302644 9.049702 10.103851 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934247 38 H 6.195692 4.838883 2.719193 2.743829 2.166939 39 H 8.151398 6.875373 5.063057 4.654781 3.407539 40 H 6.956508 6.192489 5.909171 4.626395 3.408205 41 H 4.477790 3.773652 4.057903 2.666284 2.149701 42 H 2.690727 3.866103 6.056697 5.867433 7.059312 43 H 2.820215 3.519231 5.223512 5.417526 6.738200 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420395 13.664141 13.870039 12.863075 11.538424 33 H 9.557425 10.913742 11.474711 10.784908 9.411542 34 H 9.054571 10.335269 10.688816 9.836330 8.484079 35 H 11.390188 12.426307 12.313278 11.139762 9.978571 36 H 6.241284 7.313417 7.305266 6.220388 4.923246 37 H 2.887671 4.217663 5.257619 5.292783 4.303289 38 H 1.085141 2.132296 3.387756 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225044 9.380994 9.523510 8.542092 7.259408 43 H 7.701620 8.964457 9.365190 8.597068 7.273650 31 32 33 34 35 31 C 0.000000 32 H 15.225151 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076920 4.921632 3.519117 0.000000 35 H 13.528589 5.488198 6.994687 4.271828 0.000000 36 H 8.621904 6.661865 5.415044 4.527347 5.884893 37 H 6.589079 10.683056 7.294737 7.066510 10.235891 38 H 4.580395 12.427779 9.278470 8.987619 11.685119 39 H 2.670579 14.555051 11.632468 11.166647 13.417463 40 H 2.673299 13.200213 11.418783 10.337337 11.238880 41 H 4.597573 10.783663 8.981133 7.902363 9.074297 42 H 10.847440 4.590774 3.833081 4.505556 6.125108 43 H 10.742806 5.157643 2.779360 4.413968 7.179396 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589882 2.231029 0.000000 39 H 8.312685 4.667907 2.458136 0.000000 40 H 6.550940 6.316532 4.964169 4.306403 0.000000 41 H 4.122265 4.783341 4.303149 4.963181 2.484412 42 H 2.691288 7.031926 8.364416 10.294921 8.910117 43 H 3.393565 6.049969 7.615978 9.762950 9.160972 41 42 43 41 H 0.000000 42 H 6.560774 0.000000 43 H 6.801656 1.784663 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): 0.3397146 0.0578700 0.0550342 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 2815.7464760843 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016441254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000025 0.000015 -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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2301 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2543 365. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000622 -0.000000037 -0.000000084 2 9 -0.000000703 -0.000000222 0.000000287 3 9 -0.000000825 0.000000317 0.000000048 4 8 0.000000144 0.000000222 -0.000000154 5 1 0.000000161 -0.000000004 -0.000000047 6 7 -0.000000399 0.000000892 -0.000000432 7 7 -0.000000708 0.000000824 -0.000000324 8 7 -0.000000380 0.000000749 -0.000000361 9 7 0.000000225 -0.000000153 0.000000019 10 7 0.000000852 -0.000000986 0.000000368 11 6 -0.000000721 0.000000909 -0.000000364 12 6 -0.000000173 0.000000782 -0.000000406 13 6 -0.000000271 0.000000612 -0.000000290 14 6 -0.000000160 0.000000311 -0.000000136 15 6 -0.000000478 0.000000034 0.000000058 16 6 -0.000000430 0.000000017 0.000000117 17 6 -0.000000735 -0.000000069 0.000000234 18 6 -0.000001067 -0.000000128 0.000000307 19 6 -0.000001127 0.000000082 0.000000186 20 6 -0.000000817 0.000000108 0.000000101 21 6 -0.000000107 0.000000091 -0.000000047 22 6 0.000000202 -0.000000026 -0.000000014 23 6 0.000000814 -0.000000236 -0.000000084 24 6 0.000000552 -0.000000280 0.000000034 25 6 0.000000617 -0.000000422 0.000000112 26 6 0.000000961 -0.000000498 0.000000054 27 6 0.000001014 -0.000000641 0.000000136 28 6 0.000000738 -0.000000716 0.000000251 29 6 0.000000398 -0.000000626 0.000000293 30 6 0.000000347 -0.000000498 0.000000198 31 6 0.000000787 -0.000000853 0.000000342 32 1 -0.000000960 0.000000984 -0.000000356 33 1 0.000000098 0.000000730 -0.000000447 34 1 -0.000000211 -0.000000001 0.000000050 35 1 -0.000001264 -0.000000216 0.000000426 36 1 -0.000000335 0.000000105 0.000000018 37 1 0.000001088 -0.000000284 -0.000000088 38 1 0.000001178 -0.000000432 -0.000000016 39 1 0.000001282 -0.000000696 0.000000110 40 1 0.000000176 -0.000000692 0.000000369 41 1 0.000000077 -0.000000433 0.000000239 42 1 -0.000000454 0.000000670 -0.000000292 43 1 -0.000000004 0.000000711 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000516 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 0.000000013 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 76 Trust test= 0.00D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00031 0.00260 0.00567 0.00613 0.01065 Eigenvalues --- 0.01301 0.01349 0.01526 0.01583 0.01794 Eigenvalues --- 0.01825 0.01833 0.01903 0.02022 0.02054 Eigenvalues --- 0.02062 0.02083 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02171 0.02195 0.02200 0.02289 Eigenvalues --- 0.02364 0.02381 0.02453 0.02465 0.02520 Eigenvalues --- 0.02573 0.04015 0.04663 0.05396 0.05534 Eigenvalues --- 0.05748 0.06197 0.06527 0.07291 0.07330 Eigenvalues --- 0.08141 0.08336 0.09258 0.12660 0.13210 Eigenvalues --- 0.14901 0.15640 0.15842 0.15861 0.15967 Eigenvalues --- 0.15996 0.16005 0.16009 0.16014 0.16143 Eigenvalues --- 0.16278 0.16467 0.19205 0.21119 0.22027 Eigenvalues --- 0.22987 0.22999 0.23412 0.23614 0.23769 Eigenvalues --- 0.23947 0.24397 0.24706 0.24880 0.24930 Eigenvalues --- 0.25046 0.25329 0.25803 0.25978 0.26012 Eigenvalues --- 0.27005 0.30401 0.32477 0.33485 0.34336 Eigenvalues --- 0.34444 0.34899 0.35077 0.35265 0.35298 Eigenvalues --- 0.35318 0.35387 0.35417 0.35621 0.35782 Eigenvalues --- 0.35969 0.36006 0.36405 0.37465 0.40117 Eigenvalues --- 0.40737 0.41235 0.41565 0.42110 0.42359 Eigenvalues --- 0.43327 0.43746 0.44948 0.45077 0.45475 Eigenvalues --- 0.45838 0.46512 0.46730 0.46890 0.48539 Eigenvalues --- 0.49247 0.51365 0.51889 0.52257 0.53141 Eigenvalues --- 0.53860 0.54072 0.54479 0.56469 0.57338 Eigenvalues --- 0.60247 0.66587 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.40487305D-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: 0.20650 0.79350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 -0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 -0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 -0.00000 0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 -0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 -0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53340 -0.00000 -0.00000 0.00000 -0.00000 2.53340 R14 2.53372 0.00000 0.00000 -0.00000 0.00000 2.53372 R15 2.19736 -0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 0.00000 2.04021 R18 2.92596 -0.00000 -0.00000 0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R21 2.95638 -0.00000 -0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 -0.00000 -0.00000 0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 -0.00000 0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 -0.00000 0.00000 0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 0.00000 0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 0.00000 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1.78426 0.00000 -0.00000 0.00000 -0.00000 1.78426 A5 1.91656 -0.00000 0.00000 -0.00000 0.00000 1.91656 A6 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A7 2.24983 0.00000 -0.00000 0.00000 -0.00000 2.24983 A8 1.95651 -0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 -0.00000 -0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 0.00000 -0.00000 0.00000 -0.00000 2.15061 A11 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 A12 1.92522 -0.00000 -0.00000 0.00000 -0.00000 1.92522 A13 2.21908 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 -0.00000 -0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 0.00000 -0.00000 -0.00000 -0.00000 1.93163 A16 1.88018 -0.00000 -0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 -0.00000 -0.00000 0.00000 -0.00000 1.91777 A18 1.92809 -0.00000 0.00000 -0.00000 0.00000 1.92809 A19 1.88893 0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 -0.00000 -0.00000 0.00000 -0.00000 1.91746 A21 1.82875 0.00000 0.00000 -0.00000 0.00000 1.82875 A22 1.95189 -0.00000 -0.00000 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3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D77 -3.11537 -0.00000 -0.00000 -0.00000 -0.00000 -3.11537 D78 0.01041 -0.00000 -0.00000 -0.00000 -0.00000 0.01041 D79 -2.98336 -0.00000 -0.00002 -0.00000 -0.00002 -2.98338 D80 0.15605 -0.00000 -0.00002 -0.00000 -0.00002 0.15603 D81 0.17483 -0.00000 -0.00002 0.00000 -0.00002 0.17481 D82 -2.96895 -0.00000 -0.00002 -0.00000 -0.00002 -2.96897 D83 -3.13829 0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D84 0.01647 -0.00000 -0.00000 0.00000 -0.00000 0.01647 D85 0.00549 0.00000 -0.00000 0.00000 -0.00000 0.00549 D86 -3.12293 -0.00000 -0.00000 0.00000 -0.00000 -3.12293 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D89 -0.00514 0.00000 0.00000 -0.00000 0.00000 -0.00514 D90 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D91 -0.00203 -0.00000 0.00000 -0.00000 0.00000 -0.00203 D92 -3.13909 -0.00000 -0.00000 0.00000 -0.00000 -3.13909 D93 3.12665 -0.00000 0.00000 -0.00000 0.00000 3.12665 D94 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.873787D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184289 5.327270 7.763832 2 9 0 -0.091045 7.405865 1.286566 3 9 0 2.995550 10.136959 4.854868 4 8 0 2.694544 5.903337 5.077579 5 1 0 1.744039 5.734028 5.026044 6 7 0 4.827399 6.201744 1.542021 7 7 0 4.811183 8.212062 2.581784 8 7 0 4.680978 7.209792 3.479012 9 7 0 1.876912 7.709044 8.781206 10 7 0 -0.081254 9.166746 15.977937 11 6 0 4.898790 7.555531 1.439858 12 6 0 4.681032 6.023321 2.841298 13 6 0 4.408457 7.491497 4.862920 14 6 0 2.904467 7.296049 5.174688 15 6 0 2.055715 8.087006 4.125159 16 6 0 1.302612 7.385024 3.180508 17 6 0 0.628572 8.093682 2.194386 18 6 0 0.631432 9.492803 2.165032 19 6 0 1.414043 10.162247 3.082686 20 6 0 2.129859 9.476745 4.024082 21 6 0 2.547316 7.824946 6.503932 22 6 0 2.193386 7.100949 7.629115 23 6 0 1.759422 5.486597 9.392354 24 6 0 1.643065 6.831175 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209715 6.440081 12.204944 27 6 0 0.859477 6.913506 13.460357 28 6 0 0.573987 8.275060 13.633225 29 6 0 0.643960 9.155314 12.543750 30 6 0 0.994622 8.671399 11.293311 31 6 0 0.212724 8.767194 14.926258 32 1 0 5.026493 8.072727 0.498835 33 1 0 4.572956 5.083872 3.362219 34 1 0 1.278168 6.302167 3.151689 35 1 0 -0.021714 10.001338 1.456122 36 1 0 2.557258 8.902120 6.630346 37 1 0 1.596415 4.609770 10.005158 38 1 0 1.441305 5.386082 12.091001 39 1 0 0.809378 6.238533 14.308302 40 1 0 0.422260 10.208164 12.684333 41 1 0 1.051687 9.341826 10.442552 42 1 0 4.706676 8.519520 5.056608 43 1 0 4.980612 6.812649 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173052 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802634 4.488459 4.580543 0.966840 0.000000 6 N 6.816280 5.070134 5.460452 4.139841 4.675925 7 N 6.486619 5.134139 3.488361 4.004917 4.639227 8 N 5.304435 5.255233 3.647184 2.864989 3.632739 9 N 2.608137 7.754637 4.749974 4.200709 4.244948 10 N 9.345896 14.796525 11.581481 11.712075 11.621498 11 C 7.233693 4.994432 4.684910 4.563053 5.111854 12 C 5.563233 5.205895 4.880300 2.993574 3.671884 13 C 4.248070 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860305 1.411788 1.951563 15 C 4.568657 3.623553 2.370247 2.466499 2.538748 16 C 5.100840 2.351538 3.639048 2.780602 2.515283 17 C 6.410307 1.347248 4.105573 4.168772 3.851042 18 C 7.149098 2.376759 3.638572 5.061979 4.853006 19 C 6.773730 3.617869 2.375381 4.874177 4.847129 20 C 5.586309 4.088393 1.369492 3.768020 3.893677 21 C 2.820908 5.861526 2.875018 2.397653 2.683532 22 C 1.778812 6.748298 4.190139 2.862826 2.974285 23 C 1.690555 8.532972 6.613823 4.434570 4.373342 24 C 2.562912 8.675263 6.073662 4.894889 4.867587 25 C 3.991944 9.916744 7.073834 6.352126 6.299990 26 C 4.680985 11.037921 8.419010 7.300148 7.233300 27 C 6.059840 12.220764 9.434399 8.640537 8.562199 28 C 6.762567 12.395070 9.294632 9.128029 9.050383 29 C 6.314598 11.415997 8.100155 8.397855 8.332544 30 C 5.005570 10.144713 6.899647 7.013361 6.961927 31 C 8.186604 13.710823 10.538182 10.552611 10.467056 32 H 8.270178 5.220577 5.230756 5.577556 6.061322 33 H 5.013898 5.608288 5.499991 2.672529 3.345711 34 H 4.800348 2.563509 4.533856 2.423682 2.013212 35 H 8.154788 2.601929 4.546840 6.106277 5.837136 36 H 3.768746 6.148843 2.206637 3.379738 3.643064 37 H 2.425684 9.310183 7.683286 5.211549 5.106597 38 H 4.390885 11.097902 8.794778 7.143266 7.079995 39 H 6.749138 13.104924 10.456791 9.427219 9.342828 40 H 7.151168 11.748423 8.241809 9.030920 8.967407 41 H 4.957316 9.427930 5.969343 6.580663 6.544778 42 H 4.886917 6.202545 2.363209 3.300534 4.066585 43 H 3.892408 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533247 14.293504 13.517827 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451621 12 C 1.319613 2.207911 1.346993 6.781391 14.322422 13 C 3.587108 2.425899 1.438342 4.670012 12.104031 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674784 12.092180 16 C 4.063116 3.654112 3.396052 5.639382 12.994761 17 C 4.651361 4.202181 4.342065 6.715095 13.843468 18 C 5.368924 4.391389 4.830891 6.964680 13.835121 19 C 5.450709 3.949011 4.421191 6.221382 13.019771 20 C 4.915585 3.296838 3.456065 5.081238 12.160583 21 C 5.696852 4.545129 3.752475 2.376732 9.923033 22 C 6.693229 5.793357 4.839764 1.340615 8.896310 23 C 8.458820 7.945141 6.817074 2.307938 7.765404 24 C 8.842585 7.973418 6.993910 1.340788 6.855671 25 C 10.263058 9.273006 8.353910 2.435303 5.386328 26 C 11.262432 10.426682 9.422527 3.711792 4.830815 27 C 12.581643 11.646698 10.692002 4.854122 3.507174 28 C 12.984120 11.836053 11.005009 5.055697 2.592704 29 C 12.135188 10.839568 10.111976 4.215283 3.509943 30 C 10.764620 9.521966 8.762922 2.831119 4.832038 31 C 14.388001 13.184841 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336724 33 H 2.151163 3.232863 2.131864 6.597394 14.053037 34 H 3.898482 4.056438 3.536954 5.833460 13.212360 35 H 6.161022 5.274990 5.830963 7.906722 14.545900 36 H 6.191657 4.684785 4.159935 2.551960 9.716441 37 H 9.197735 8.855378 7.672368 3.343985 7.697707 38 H 11.109091 10.476996 9.380179 4.067019 5.632040 39 H 13.383713 12.546732 11.541497 5.818146 3.486450 40 H 12.633597 11.194131 10.576618 4.857573 3.490832 41 H 10.165410 8.786458 8.136843 2.471243 5.652848 42 H 4.211767 2.496038 2.050575 4.747322 11.942303 43 H 4.007750 3.240815 2.081294 4.604669 11.872321 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577622 2.536596 1.564450 0.000000 16 C 3.998929 3.658281 3.533854 2.559416 1.397250 17 C 4.369632 4.596447 4.665966 3.833813 2.400972 18 C 4.742283 5.375305 5.054676 4.364681 2.801240 19 C 4.651593 5.278465 4.389608 3.848757 2.409381 20 C 4.246911 4.453493 3.136378 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769989 5.502078 3.565235 2.562794 3.642660 23 C 8.796494 7.193067 5.617186 4.730111 5.881604 24 C 8.970544 7.606005 5.668891 4.785320 5.794921 25 C 10.326593 9.031667 6.987859 6.152008 7.068649 26 C 11.434185 9.995079 8.077298 7.282127 8.289211 27 C 12.697269 11.320827 9.319080 8.542870 9.484409 28 C 12.957617 11.764516 9.603926 8.828162 9.624667 29 C 11.998304 10.965624 8.714062 7.929050 8.602733 30 C 10.657309 9.593668 7.375390 6.555657 7.269790 31 C 14.328654 13.173491 10.977356 10.222664 10.978298 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310986 3.992166 34 H 4.196450 3.428350 3.760523 2.779420 2.176666 35 H 5.494870 6.313411 6.126337 5.450583 3.886404 36 H 5.851259 5.211024 2.922428 2.195212 2.681775 37 H 9.640931 7.926782 6.531045 5.679836 6.846643 38 H 11.406469 9.821349 8.092089 7.322854 8.433690 39 H 13.566673 12.104883 10.185211 9.430304 10.424328 40 H 12.390076 11.512401 9.189371 8.428317 8.968108 41 H 9.951861 9.053379 6.769336 5.947132 6.518597 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008715 22 C 4.545799 5.741990 6.165782 5.536149 4.317952 23 C 6.511507 7.738634 8.340037 7.860846 6.699019 24 C 6.618794 7.744165 8.118010 7.472116 6.341965 25 C 7.927735 8.971385 9.227997 8.517956 7.456453 26 C 9.074249 10.162845 10.509680 9.854536 8.774652 27 C 10.300194 11.329971 11.588319 10.888431 9.860393 28 C 10.515815 11.440408 11.532808 10.750863 9.808182 29 C 9.551862 10.403685 10.384211 9.545611 8.654246 30 C 8.219927 9.124593 9.172355 8.355412 7.401287 31 C 11.876906 12.756454 12.788695 11.985806 11.092174 32 H 4.640215 4.713495 4.910131 4.908378 4.773795 33 H 4.002933 5.097152 6.033866 5.987217 5.069923 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904197 4.898647 3.934559 2.702864 37 H 7.373208 8.607121 9.286699 8.876029 7.729507 38 H 9.133011 10.292455 10.772460 10.196187 9.070987 39 H 11.197568 12.256477 12.573024 11.906956 10.862545 40 H 9.953283 10.702925 10.545671 9.652843 8.857247 41 H 7.525246 8.352792 8.289556 7.414312 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457426 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017356 4.726793 3.020261 2.506567 1.401971 27 C 7.216049 5.984800 4.403933 3.776174 2.422203 28 C 7.411036 6.328533 5.212080 4.262997 2.793625 29 C 6.470862 5.547502 4.963371 3.756133 2.422469 30 C 5.105438 4.162893 3.787021 2.477020 1.402691 31 C 8.790548 7.742589 6.616547 5.692885 4.223533 32 H 6.501454 7.733805 9.821227 9.944516 11.277494 33 H 4.635414 5.285580 6.666385 7.256882 8.706703 34 H 3.894499 4.639291 6.312103 6.646747 8.019775 35 H 6.067700 7.171107 9.302640 9.049698 10.103848 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934248 38 H 6.195696 4.838886 2.719191 2.743830 2.166940 39 H 8.151400 6.875374 5.063056 4.654782 3.407539 40 H 6.956504 6.192487 5.909174 4.626395 3.408206 41 H 4.477785 3.773650 4.057906 2.666284 2.149701 42 H 2.690727 3.866104 6.056700 5.867435 7.059314 43 H 2.820215 3.519232 5.223516 5.417529 6.738202 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420400 13.664145 13.870038 12.863070 11.538419 33 H 9.557431 10.913747 11.474711 10.784905 9.411538 34 H 9.054564 10.335263 10.688815 9.836335 8.484083 35 H 11.390178 12.426297 12.313275 11.139766 9.978576 36 H 6.241287 7.313419 7.305265 6.220384 4.923242 37 H 2.887670 4.217662 5.257621 5.292787 4.303293 38 H 1.085141 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225054 9.381003 9.523510 8.542084 7.259399 43 H 7.701632 8.964466 9.365191 8.597060 7.273641 31 32 33 34 35 31 C 0.000000 32 H 15.225150 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076920 4.921632 3.519118 0.000000 35 H 13.528586 5.488200 6.994689 4.271828 0.000000 36 H 8.621903 6.661864 5.415044 4.527348 5.884894 37 H 6.589082 10.683056 7.294738 7.066507 10.235886 38 H 4.580394 12.427789 9.278480 8.987609 11.685104 39 H 2.670579 14.555058 11.632476 11.166639 13.417449 40 H 2.673299 13.200205 11.418776 10.337344 11.238888 41 H 4.597573 10.783654 8.981126 7.902373 9.074308 42 H 10.847439 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779360 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589888 2.231022 0.000000 39 H 8.312688 4.667906 2.458135 0.000000 40 H 6.550934 6.316537 4.964169 4.306403 0.000000 41 H 4.122257 4.783346 4.303149 4.963181 2.484412 42 H 2.691287 7.031928 8.364434 10.294934 8.910102 43 H 3.393564 6.049973 7.615999 9.762965 9.160957 41 42 43 41 H 0.000000 42 H 6.560756 0.000000 43 H 6.801638 1.784663 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): 0.3397145 0.0578700 0.0550342 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 2815.7464975886 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016656410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000020 -0.000012 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2295 1561. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 895 531. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000626 -0.000000039 -0.000000121 2 9 -0.000000703 -0.000000216 0.000000291 3 9 -0.000000862 0.000000287 0.000000012 4 8 0.000000138 0.000000214 -0.000000159 5 1 0.000000173 0.000000005 -0.000000041 6 7 -0.000000398 0.000000884 -0.000000426 7 7 -0.000000715 0.000000829 -0.000000318 8 7 -0.000000370 0.000000747 -0.000000354 9 7 0.000000220 -0.000000166 0.000000049 10 7 0.000000844 -0.000000982 0.000000383 11 6 -0.000000718 0.000000906 -0.000000366 12 6 -0.000000185 0.000000784 -0.000000415 13 6 -0.000000246 0.000000616 -0.000000304 14 6 -0.000000165 0.000000252 -0.000000109 15 6 -0.000000482 0.000000132 0.000000040 16 6 -0.000000450 -0.000000002 0.000000102 17 6 -0.000000745 -0.000000112 0.000000225 18 6 -0.000001062 -0.000000101 0.000000301 19 6 -0.000001085 0.000000034 0.000000241 20 6 -0.000000799 0.000000151 0.000000113 21 6 -0.000000109 0.000000110 -0.000000033 22 6 0.000000209 -0.000000032 -0.000000038 23 6 0.000000807 -0.000000218 -0.000000058 24 6 0.000000550 -0.000000264 0.000000032 25 6 0.000000621 -0.000000419 0.000000099 26 6 0.000000964 -0.000000491 0.000000068 27 6 0.000001023 -0.000000633 0.000000140 28 6 0.000000736 -0.000000711 0.000000248 29 6 0.000000391 -0.000000642 0.000000285 30 6 0.000000334 -0.000000494 0.000000215 31 6 0.000000799 -0.000000865 0.000000311 32 1 -0.000000960 0.000000984 -0.000000355 33 1 0.000000097 0.000000732 -0.000000451 34 1 -0.000000207 -0.000000006 0.000000050 35 1 -0.000001273 -0.000000209 0.000000413 36 1 -0.000000335 0.000000103 0.000000015 37 1 0.000001086 -0.000000292 -0.000000079 38 1 0.000001189 -0.000000435 -0.000000019 39 1 0.000001289 -0.000000693 0.000000108 40 1 0.000000171 -0.000000698 0.000000367 41 1 0.000000070 -0.000000437 0.000000239 42 1 -0.000000457 0.000000674 -0.000000289 43 1 -0.000000012 0.000000713 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000018 RMS 0.000000003 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 77 DE= -3.09D-11 DEPred=-3.87D-12 R= 7.98D+00 Trust test= 7.98D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00038 0.00229 0.00569 0.00611 0.01062 Eigenvalues --- 0.01292 0.01343 0.01520 0.01583 0.01794 Eigenvalues --- 0.01818 0.01832 0.01898 0.02021 0.02052 Eigenvalues --- 0.02062 0.02080 0.02123 0.02128 0.02165 Eigenvalues --- 0.02166 0.02170 0.02195 0.02200 0.02289 Eigenvalues --- 0.02364 0.02383 0.02453 0.02464 0.02522 Eigenvalues --- 0.02575 0.04015 0.04661 0.05390 0.05533 Eigenvalues --- 0.05748 0.06177 0.06521 0.07293 0.07324 Eigenvalues --- 0.08136 0.08336 0.09245 0.12653 0.13207 Eigenvalues --- 0.14897 0.15622 0.15840 0.15849 0.15967 Eigenvalues --- 0.15997 0.16005 0.16010 0.16014 0.16142 Eigenvalues --- 0.16279 0.16466 0.19196 0.21060 0.22025 Eigenvalues --- 0.22983 0.22996 0.23409 0.23598 0.23770 Eigenvalues --- 0.23945 0.24386 0.24689 0.24891 0.24932 Eigenvalues --- 0.25047 0.25330 0.25798 0.25972 0.26011 Eigenvalues --- 0.26995 0.30399 0.32442 0.33488 0.34342 Eigenvalues --- 0.34426 0.34901 0.35071 0.35266 0.35297 Eigenvalues --- 0.35318 0.35387 0.35417 0.35620 0.35782 Eigenvalues --- 0.35970 0.36007 0.36384 0.37423 0.40121 Eigenvalues --- 0.40727 0.41234 0.41569 0.42107 0.42359 Eigenvalues --- 0.43327 0.43769 0.44947 0.45043 0.45478 Eigenvalues --- 0.45852 0.46511 0.46718 0.46885 0.48541 Eigenvalues --- 0.49246 0.51353 0.51887 0.52258 0.53156 Eigenvalues --- 0.53897 0.54076 0.54499 0.56480 0.57324 Eigenvalues --- 0.60221 0.66497 1.26229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.04943077D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.82867682D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 -0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53340 0.00000 0.00000 0.00000 0.00000 2.53340 R14 2.53372 -0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 -0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R43 2.70214 -0.00000 0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 -0.00000 0.00000 0.00000 0.00000 2.61898 R45 2.05051 -0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 -0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 0.00000 0.00000 0.00000 0.00000 1.78693 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 -0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 -0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 -0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 -0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90507 -0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 0.00000 0.00000 -0.00000 -0.00000 1.95144 A26 1.86713 -0.00000 0.00000 0.00000 0.00000 1.86713 A27 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A28 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A29 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A30 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A31 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A32 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 A33 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A34 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A35 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.06283 0.00000 0.00000 -0.00000 -0.00000 2.06283 A37 2.07023 -0.00000 0.00000 0.00000 0.00000 2.07023 A38 2.14873 -0.00000 0.00000 0.00000 0.00000 2.14873 A39 2.10817 -0.00000 0.00000 0.00000 0.00000 2.10817 A40 2.05984 -0.00000 0.00000 0.00000 0.00000 2.05984 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11943 0.00000 0.00000 -0.00000 -0.00000 2.11943 A43 2.22333 -0.00000 0.00000 -0.00000 -0.00000 2.22333 A44 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A45 2.01210 0.00000 0.00000 0.00000 0.00000 2.01210 A46 1.96708 -0.00000 0.00000 0.00000 0.00000 1.96708 A47 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 A48 2.11970 0.00000 0.00000 -0.00000 -0.00000 2.11970 A49 1.94895 0.00000 0.00000 -0.00000 -0.00000 1.94895 A50 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A51 2.23157 -0.00000 0.00000 -0.00000 -0.00000 2.23157 A52 2.00110 -0.00000 0.00000 0.00000 0.00000 2.00110 A53 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A54 2.18674 -0.00000 0.00000 -0.00000 -0.00000 2.18674 A55 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08168 -0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10471 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A59 2.10629 0.00000 0.00000 -0.00000 -0.00000 2.10629 A60 2.07211 0.00000 0.00000 0.00000 0.00000 2.07211 A61 2.08825 -0.00000 0.00000 -0.00000 -0.00000 2.08825 A62 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A64 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A65 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A68 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 -0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D2 3.07903 -0.00000 0.00000 -0.00000 -0.00000 3.07903 D3 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12417 0.00000 0.00000 -0.00000 -0.00000 3.12417 D5 -2.87971 0.00000 0.00000 -0.00000 -0.00000 -2.87971 D6 -0.81822 -0.00000 0.00000 -0.00000 -0.00000 -0.81822 D7 1.28149 -0.00000 0.00000 -0.00000 -0.00000 1.28149 D8 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0.00000 0.01235 D27 -3.07621 0.00000 0.00000 0.00000 0.00000 -3.07621 D28 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D29 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D30 1.20772 0.00000 0.00000 0.00000 0.00000 1.20772 D31 -0.88532 -0.00000 0.00000 0.00000 0.00000 -0.88532 D32 -2.94760 0.00000 0.00000 0.00000 0.00000 -2.94760 D33 -2.99460 0.00000 0.00000 0.00000 0.00000 -2.99460 D34 1.19554 -0.00000 0.00000 0.00000 0.00000 1.19554 D35 -0.86674 0.00000 0.00000 0.00000 0.00000 -0.86674 D36 -0.89469 0.00000 0.00000 0.00000 0.00000 -0.89469 D37 -2.98774 -0.00000 0.00000 0.00000 0.00000 -2.98774 D38 1.23317 0.00000 0.00000 -0.00000 -0.00000 1.23317 D39 -0.08496 0.00000 0.00000 -0.00000 -0.00000 -0.08496 D40 -3.11752 0.00000 0.00000 -0.00000 -0.00000 -3.11752 D41 1.93042 -0.00000 0.00000 -0.00000 -0.00000 1.93042 D42 -1.10213 0.00000 0.00000 -0.00000 -0.00000 -1.10213 D43 -2.23834 0.00000 0.00000 -0.00000 -0.00000 -2.23834 D44 1.01229 0.00000 0.00000 -0.00000 -0.00000 1.01229 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-2.96897 0.00000 0.00000 0.00002 0.00002 -2.96895 D83 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D84 0.01647 0.00000 0.00000 0.00000 0.00000 0.01647 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12293 0.00000 0.00000 0.00000 0.00000 -3.12293 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D89 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D90 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D91 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D93 3.12665 0.00000 0.00000 -0.00000 -0.00000 3.12665 D94 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D95 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.885815D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184285 5.327270 7.763832 2 9 0 -0.091044 7.405875 1.286564 3 9 0 2.995557 10.136958 4.854869 4 8 0 2.694538 5.903337 5.077578 5 1 0 1.744033 5.734031 5.026044 6 7 0 4.827395 6.201740 1.542021 7 7 0 4.811186 8.212057 2.581785 8 7 0 4.680977 7.209787 3.479013 9 7 0 1.876912 7.709044 8.781206 10 7 0 -0.081256 9.166743 15.977937 11 6 0 4.898791 7.555526 1.439859 12 6 0 4.681027 6.023317 2.841298 13 6 0 4.408456 7.491492 4.862921 14 6 0 2.904465 7.296049 5.174688 15 6 0 2.055716 8.087008 4.125158 16 6 0 1.302612 7.385029 3.180507 17 6 0 0.628574 8.093689 2.194384 18 6 0 0.631439 9.492810 2.165031 19 6 0 1.414051 10.162252 3.082686 20 6 0 2.129865 9.476747 4.024082 21 6 0 2.547315 7.824946 6.503932 22 6 0 2.193385 7.100950 7.629115 23 6 0 1.759419 5.486597 9.392354 24 6 0 1.643065 6.831175 9.767296 25 6 0 1.278260 7.310262 11.107853 26 6 0 1.209736 6.440084 12.204949 27 6 0 0.859498 6.913509 13.460361 28 6 0 0.573986 8.275059 13.633226 29 6 0 0.643939 9.155310 12.543747 30 6 0 0.994602 8.671396 11.293308 31 6 0 0.212722 8.767192 14.926258 32 1 0 5.026496 8.072722 0.498836 33 1 0 4.572947 5.083867 3.362218 34 1 0 1.278164 6.302172 3.151688 35 1 0 -0.021705 10.001348 1.456121 36 1 0 2.557260 8.902119 6.630346 37 1 0 1.596410 4.609771 10.005158 38 1 0 1.441344 5.386090 12.091007 39 1 0 0.809415 6.238539 14.308309 40 1 0 0.422223 10.208157 12.684327 41 1 0 1.051651 9.341820 10.442545 42 1 0 4.706678 8.519513 5.056609 43 1 0 4.980609 6.812641 5.499973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173055 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802635 4.488461 4.580543 0.966840 0.000000 6 N 6.816279 5.070133 5.460452 4.139842 4.675927 7 N 6.486618 5.134139 3.488361 4.004918 4.639228 8 N 5.304434 5.255232 3.647184 2.864989 3.632740 9 N 2.608137 7.754639 4.749974 4.200709 4.244948 10 N 9.345895 14.796527 11.581482 11.712075 11.621496 11 C 7.233692 4.994432 4.684910 4.563054 5.111855 12 C 5.563232 5.205894 4.880300 2.993574 3.671884 13 C 4.248068 5.748318 2.999140 2.346451 3.196002 14 C 3.331428 4.909444 2.860305 1.411788 1.951563 15 C 4.568658 3.623553 2.370247 2.466499 2.538748 16 C 5.100842 2.351538 3.639048 2.780602 2.515284 17 C 6.410309 1.347248 4.105573 4.168772 3.851043 18 C 7.149100 2.376759 3.638572 5.061979 4.853007 19 C 6.773732 3.617869 2.375381 4.874177 4.847130 20 C 5.586310 4.088393 1.369492 3.768020 3.893677 21 C 2.820908 5.861526 2.875018 2.397653 2.683532 22 C 1.778812 6.748300 4.190139 2.862826 2.974284 23 C 1.690555 8.532975 6.613823 4.434570 4.373342 24 C 2.562912 8.675266 6.073662 4.894889 4.867586 25 C 3.991944 9.916746 7.073834 6.352126 6.299989 26 C 4.680985 11.037930 8.419008 7.300147 7.233302 27 C 6.059840 12.220773 9.434398 8.640537 8.562201 28 C 6.762566 12.395071 9.294634 9.128029 9.050382 29 C 6.314598 11.415993 8.100159 8.397855 8.332540 30 C 5.005569 10.144707 6.899651 7.013361 6.961922 31 C 8.186603 13.710825 10.538183 10.552610 10.467055 32 H 8.270178 5.220576 5.230756 5.577557 6.061324 33 H 5.013897 5.608287 5.499990 2.672529 3.345711 34 H 4.800350 2.563509 4.533856 2.423682 2.013213 35 H 8.154791 2.601929 4.546840 6.106277 5.837137 36 H 3.768746 6.148842 2.206637 3.379738 3.643063 37 H 2.425684 9.310187 7.683286 5.211549 5.106597 38 H 4.390885 11.097916 8.794772 7.143265 7.080000 39 H 6.749138 13.104936 10.456788 9.427219 9.342831 40 H 7.151167 11.748413 8.241815 9.030920 8.967401 41 H 4.957316 9.427918 5.969350 6.580663 6.544771 42 H 4.886915 6.202545 2.363209 3.300534 4.066585 43 H 3.892405 6.620151 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533248 14.293505 13.517828 7.599490 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451621 12 C 1.319613 2.207911 1.346993 6.781390 14.322422 13 C 3.587108 2.425899 1.438342 4.670012 12.104031 14 C 4.253404 3.346311 2.457387 3.772718 11.363284 15 C 4.231907 3.160735 2.842361 4.674785 12.092181 16 C 4.063116 3.654112 3.396052 5.639383 12.994762 17 C 4.651360 4.202181 4.342064 6.715097 13.843469 18 C 5.368923 4.391389 4.830890 6.964682 13.835123 19 C 5.450708 3.949011 4.421191 6.221383 13.019773 20 C 4.915585 3.296838 3.456065 5.081239 12.160584 21 C 5.696852 4.545129 3.752475 2.376732 9.923033 22 C 6.693228 5.793356 4.839764 1.340615 8.896310 23 C 8.458819 7.945140 6.817073 2.307938 7.765402 24 C 8.842585 7.973418 6.993909 1.340788 6.855671 25 C 10.263057 9.273006 8.353909 2.435303 5.386327 26 C 11.262428 10.426677 9.422522 3.711791 4.830815 27 C 12.581640 11.646694 10.691997 4.854122 3.507174 28 C 12.984120 11.836053 11.005009 5.055698 2.592704 29 C 12.135191 10.839573 10.111980 4.215284 3.509943 30 C 10.764623 9.521971 8.762926 2.831121 4.832038 31 C 14.388001 13.184842 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336725 33 H 2.151163 3.232863 2.131864 6.597393 14.053037 34 H 3.898481 4.056438 3.536953 5.833461 13.212360 35 H 6.161021 5.274990 5.830962 7.906724 14.545902 36 H 6.191657 4.684785 4.159936 2.551960 9.716443 37 H 9.197735 8.855377 7.672367 3.343985 7.697704 38 H 11.109084 10.476986 9.380168 4.067016 5.632040 39 H 13.383708 12.546725 11.541490 5.818144 3.486450 40 H 12.633602 11.194139 10.576626 4.857575 3.490832 41 H 10.165416 8.786468 8.136852 2.471246 5.652848 42 H 4.211767 2.496038 2.050575 4.747321 11.942304 43 H 4.007750 3.240815 2.081294 4.604668 11.872321 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577622 2.536596 1.564450 0.000000 16 C 3.998929 3.658280 3.533854 2.559416 1.397250 17 C 4.369631 4.596446 4.665966 3.833813 2.400972 18 C 4.742282 5.375304 5.054675 4.364681 2.801240 19 C 4.651592 5.278464 4.389608 3.848757 2.409381 20 C 4.246911 4.453492 3.136378 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769989 5.502077 3.565234 2.562794 3.642661 23 C 8.796493 7.193065 5.617184 4.730110 5.881605 24 C 8.970543 7.606004 5.668889 4.785320 5.794922 25 C 10.326593 9.031666 6.987858 6.152007 7.068650 26 C 11.434181 9.995074 8.077292 7.282125 8.289213 27 C 12.697265 11.320823 9.319074 8.542869 9.484411 28 C 12.957617 11.764516 9.603925 8.828162 9.624668 29 C 11.998308 10.965627 8.714067 7.929052 8.602733 30 C 10.657313 9.593671 7.375395 6.555659 7.269790 31 C 14.328654 13.173491 10.977357 10.222664 10.978299 32 H 1.081353 3.131539 4.445789 5.193249 4.687851 33 H 3.148132 1.079632 2.841799 3.310986 3.992166 34 H 4.196450 3.428349 3.760522 2.779420 2.176665 35 H 5.494869 6.313409 6.126336 5.450583 3.886404 36 H 5.851259 5.211025 2.922429 2.195212 2.681775 37 H 9.640930 7.926782 6.531043 5.679836 6.846645 38 H 11.406461 9.821341 8.092077 7.322850 8.433693 39 H 13.566667 12.104877 10.185203 9.430302 10.424331 40 H 12.390083 11.512407 9.189381 8.428320 8.968107 41 H 9.951869 9.053386 6.769348 5.947135 6.518595 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008715 22 C 4.545800 5.741991 6.165784 5.536150 4.317953 23 C 6.511510 7.738637 8.340040 7.860848 6.699020 24 C 6.618796 7.744168 8.118012 7.472117 6.341966 25 C 7.927737 8.971387 9.227999 8.517958 7.456454 26 C 9.074255 10.162852 10.509686 9.854540 8.774653 27 C 10.300198 11.329977 11.588325 10.888435 9.860395 28 C 10.515816 11.440410 11.532810 10.750865 9.808183 29 C 9.551859 10.403681 10.384209 9.545611 8.654247 30 C 8.219924 9.124590 9.172352 8.355412 7.401288 31 C 11.876907 12.756456 12.788697 11.985808 11.092175 32 H 4.640215 4.713495 4.910130 4.908378 4.773795 33 H 4.002932 5.097151 6.033865 5.987216 5.069922 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972039 4.904196 4.898646 3.934559 2.702864 37 H 7.373211 8.607124 9.286702 8.876031 7.729509 38 H 9.133019 10.292465 10.772470 10.196192 9.070988 39 H 11.197574 12.256487 12.573033 11.906962 10.862546 40 H 9.953277 10.702918 10.545666 9.652841 8.857248 41 H 7.525239 8.352783 8.289549 7.414309 6.509794 42 H 4.049010 5.000458 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457426 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429706 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549550 1.469592 0.000000 26 C 6.017354 4.726792 3.020262 2.506566 1.401971 27 C 7.216048 5.984799 4.403933 3.776173 2.422203 28 C 7.411036 6.328533 5.212079 4.262996 2.793625 29 C 6.470864 5.547503 4.963369 3.756133 2.422469 30 C 5.105440 4.162895 3.787020 2.477020 1.402691 31 C 8.790548 7.742589 6.616546 5.692884 4.223533 32 H 6.501454 7.733805 9.821226 9.944516 11.277494 33 H 4.635414 5.285579 6.666383 7.256881 8.706702 34 H 3.894499 4.639292 6.312106 6.646749 8.019777 35 H 6.067701 7.171108 9.302643 9.049701 10.103851 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934248 38 H 6.195693 4.838883 2.719192 2.743829 2.166940 39 H 8.151398 6.875373 5.063057 4.654781 3.407539 40 H 6.956507 6.192489 5.909172 4.626395 3.408205 41 H 4.477789 3.773652 4.057904 2.666284 2.149701 42 H 2.690727 3.866103 6.056698 5.867434 7.059313 43 H 2.820215 3.519231 5.223513 5.417526 6.738200 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420396 13.664142 13.870039 12.863074 11.538423 33 H 9.557426 10.913743 11.474711 10.784907 9.411541 34 H 9.054570 10.335268 10.688816 9.836331 8.484080 35 H 11.390186 12.426305 12.313278 11.139763 9.978572 36 H 6.241284 7.313417 7.305266 6.220387 4.923246 37 H 2.887671 4.217663 5.257619 5.292784 4.303290 38 H 1.085141 2.132296 3.387756 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225046 9.380996 9.523510 8.542090 7.259407 43 H 7.701622 8.964458 9.365190 8.597067 7.273648 31 32 33 34 35 31 C 0.000000 32 H 15.225151 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076920 4.921632 3.519117 0.000000 35 H 13.528589 5.488198 6.994688 4.271828 0.000000 36 H 8.621904 6.661865 5.415044 4.527347 5.884893 37 H 6.589080 10.683056 7.294737 7.066509 10.235890 38 H 4.580395 12.427781 9.278472 8.987617 11.685116 39 H 2.670579 14.555052 11.632470 11.166646 13.417461 40 H 2.673299 13.200212 11.418781 10.337338 11.238881 41 H 4.597573 10.783662 8.981132 7.902365 9.074299 42 H 10.847440 4.590774 3.833081 4.505556 6.125108 43 H 10.742806 5.157643 2.779360 4.413968 7.179396 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589883 2.231028 0.000000 39 H 8.312686 4.667907 2.458136 0.000000 40 H 6.550939 6.316533 4.964169 4.306403 0.000000 41 H 4.122264 4.783342 4.303149 4.963181 2.484412 42 H 2.691288 7.031926 8.364419 10.294923 8.910114 43 H 3.393565 6.049970 7.615982 9.762953 9.160969 41 42 43 41 H 0.000000 42 H 6.560771 0.000000 43 H 6.801653 1.784663 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): 0.3397146 0.0578700 0.0550342 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 2815.7464823917 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016504350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000016 0.000010 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2901 1251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3388. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2798 1290. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000626 -0.000000042 -0.000000109 2 9 -0.000000702 -0.000000218 0.000000292 3 9 -0.000000827 0.000000314 0.000000044 4 8 0.000000148 0.000000223 -0.000000156 5 1 0.000000159 -0.000000004 -0.000000044 6 7 -0.000000399 0.000000890 -0.000000430 7 7 -0.000000712 0.000000822 -0.000000324 8 7 -0.000000376 0.000000752 -0.000000358 9 7 0.000000224 -0.000000136 0.000000022 10 7 0.000000850 -0.000000985 0.000000372 11 6 -0.000000719 0.000000908 -0.000000363 12 6 -0.000000176 0.000000782 -0.000000412 13 6 -0.000000268 0.000000612 -0.000000295 14 6 -0.000000153 0.000000298 -0.000000143 15 6 -0.000000489 0.000000066 0.000000043 16 6 -0.000000437 0.000000011 0.000000114 17 6 -0.000000728 -0.000000061 0.000000237 18 6 -0.000001049 -0.000000088 0.000000326 19 6 -0.000001128 -0.000000015 0.000000189 20 6 -0.000000833 0.000000143 0.000000083 21 6 -0.000000102 0.000000101 -0.000000059 22 6 0.000000199 -0.000000036 -0.000000009 23 6 0.000000809 -0.000000239 -0.000000063 24 6 0.000000552 -0.000000287 0.000000040 25 6 0.000000616 -0.000000421 0.000000114 26 6 0.000000960 -0.000000500 0.000000064 27 6 0.000001015 -0.000000639 0.000000136 28 6 0.000000736 -0.000000713 0.000000255 29 6 0.000000397 -0.000000631 0.000000294 30 6 0.000000344 -0.000000491 0.000000201 31 6 0.000000791 -0.000000857 0.000000331 32 1 -0.000000960 0.000000983 -0.000000355 33 1 0.000000098 0.000000730 -0.000000448 34 1 -0.000000209 -0.000000001 0.000000050 35 1 -0.000001262 -0.000000221 0.000000429 36 1 -0.000000336 0.000000111 0.000000020 37 1 0.000001086 -0.000000291 -0.000000082 38 1 0.000001181 -0.000000434 -0.000000018 39 1 0.000001283 -0.000000696 0.000000110 40 1 0.000000176 -0.000000692 0.000000368 41 1 0.000000076 -0.000000433 0.000000236 42 1 -0.000000455 0.000000672 -0.000000289 43 1 -0.000000005 0.000000710 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000011 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 78 Trust test= 0.00D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00032 0.00255 0.00567 0.00613 0.01065 Eigenvalues --- 0.01299 0.01346 0.01525 0.01583 0.01794 Eigenvalues --- 0.01823 0.01833 0.01904 0.02022 0.02054 Eigenvalues --- 0.02062 0.02083 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02171 0.02195 0.02200 0.02290 Eigenvalues --- 0.02366 0.02383 0.02453 0.02464 0.02522 Eigenvalues --- 0.02575 0.04018 0.04664 0.05395 0.05534 Eigenvalues --- 0.05749 0.06191 0.06527 0.07294 0.07329 Eigenvalues --- 0.08141 0.08336 0.09258 0.12655 0.13204 Eigenvalues --- 0.14897 0.15637 0.15839 0.15860 0.15967 Eigenvalues --- 0.15995 0.16005 0.16009 0.16015 0.16143 Eigenvalues --- 0.16279 0.16469 0.19190 0.21110 0.22026 Eigenvalues --- 0.22985 0.22997 0.23409 0.23609 0.23771 Eigenvalues --- 0.23948 0.24393 0.24704 0.24880 0.24931 Eigenvalues --- 0.25047 0.25334 0.25802 0.25976 0.26015 Eigenvalues --- 0.27006 0.30417 0.32476 0.33487 0.34336 Eigenvalues --- 0.34442 0.34899 0.35076 0.35265 0.35298 Eigenvalues --- 0.35318 0.35387 0.35416 0.35622 0.35784 Eigenvalues --- 0.35972 0.36006 0.36408 0.37444 0.40110 Eigenvalues --- 0.40734 0.41233 0.41565 0.42114 0.42359 Eigenvalues --- 0.43326 0.43749 0.44946 0.45078 0.45477 Eigenvalues --- 0.45848 0.46512 0.46733 0.46892 0.48551 Eigenvalues --- 0.49247 0.51362 0.51892 0.52258 0.53135 Eigenvalues --- 0.53876 0.54069 0.54464 0.56474 0.57310 Eigenvalues --- 0.60245 0.66588 1.26217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.25927978D-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= 3.20745743D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53340 -0.00000 0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R32 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R33 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 -0.00000 0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R39 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 0.00000 0.00000 -0.00000 -0.00000 2.05025 R42 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 0.00000 0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 0.00000 0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 0.00000 0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A3 1.78693 0.00000 0.00000 0.00000 0.00000 1.78693 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91656 -0.00000 0.00000 0.00000 0.00000 1.91656 A6 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A7 2.24983 0.00000 0.00000 -0.00000 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2.09261 A64 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A65 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A66 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A67 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A68 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A69 2.10295 -0.00000 0.00000 -0.00000 -0.00000 2.10295 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A72 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00679 D2 3.07903 0.00000 0.00000 0.00000 0.00000 3.07904 D3 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D4 3.12417 -0.00000 0.00000 0.00001 0.00001 3.12418 D5 -2.87971 -0.00000 0.00000 0.00000 0.00000 -2.87971 D6 -0.81822 0.00000 0.00000 0.00000 0.00000 -0.81821 D7 1.28149 0.00000 0.00000 0.00000 0.00000 1.28150 D8 0.00389 -0.00000 0.00000 -0.00000 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0.01234 D27 -3.07621 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D28 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D29 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D30 1.20772 -0.00000 0.00000 -0.00000 -0.00000 1.20772 D31 -0.88532 0.00000 0.00000 -0.00000 -0.00000 -0.88532 D32 -2.94760 0.00000 0.00000 -0.00000 -0.00000 -2.94760 D33 -2.99460 -0.00000 0.00000 -0.00000 -0.00000 -2.99460 D34 1.19554 0.00000 0.00000 -0.00000 -0.00000 1.19554 D35 -0.86674 -0.00000 0.00000 -0.00000 -0.00000 -0.86674 D36 -0.89469 -0.00000 0.00000 -0.00000 -0.00000 -0.89469 D37 -2.98774 0.00000 0.00000 -0.00000 -0.00000 -2.98774 D38 1.23317 -0.00000 0.00000 -0.00000 -0.00000 1.23317 D39 -0.08496 -0.00000 0.00000 -0.00000 -0.00000 -0.08496 D40 -3.11752 -0.00000 0.00000 -0.00000 -0.00000 -3.11752 D41 1.93042 0.00000 0.00000 -0.00000 -0.00000 1.93042 D42 -1.10213 -0.00000 0.00000 -0.00000 -0.00000 -1.10213 D43 -2.23834 -0.00000 0.00000 -0.00000 -0.00000 -2.23834 D44 1.01229 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D106 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000405 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-7.623218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184307 5.327270 7.763835 2 9 0 -0.091043 7.405819 1.286565 3 9 0 2.995512 10.136964 4.854863 4 8 0 2.694565 5.903338 5.077582 5 1 0 1.744063 5.734017 5.026045 6 7 0 4.827417 6.201765 1.542025 7 7 0 4.811171 8.212085 2.581782 8 7 0 4.680982 7.209816 3.479013 9 7 0 1.876908 7.709042 8.781206 10 7 0 -0.081239 9.166754 15.977938 11 6 0 4.898788 7.555552 1.439858 12 6 0 4.681053 6.023344 2.841303 13 6 0 4.408457 7.491521 4.862920 14 6 0 2.904469 7.296054 5.174689 15 6 0 2.055706 8.086997 4.125157 16 6 0 1.302614 7.385002 3.180507 17 6 0 0.628564 8.093648 2.194383 18 6 0 0.631404 9.492769 2.165027 19 6 0 1.414005 10.162226 3.082680 20 6 0 2.129831 9.476737 4.024078 21 6 0 2.547312 7.824948 6.503932 22 6 0 2.193389 7.100949 7.629116 23 6 0 1.759435 5.486594 9.392354 24 6 0 1.643066 6.831172 9.767296 25 6 0 1.278258 7.310259 11.107853 26 6 0 1.209621 6.440063 12.204927 27 6 0 0.859386 6.913491 13.460339 28 6 0 0.573992 8.275062 13.633226 29 6 0 0.644057 9.155332 12.543769 30 6 0 0.994714 8.671414 11.293330 31 6 0 0.212734 8.767200 14.926259 32 1 0 5.026482 8.072746 0.498833 33 1 0 4.572991 5.083894 3.362227 34 1 0 1.278186 6.302144 3.151691 35 1 0 -0.021749 10.001294 1.456116 36 1 0 2.557242 8.902122 6.630344 37 1 0 1.596442 4.609766 10.005159 38 1 0 1.441129 5.386048 12.090971 39 1 0 0.809214 6.238505 14.308270 40 1 0 0.422431 10.208195 12.684365 41 1 0 1.051850 9.341852 10.442584 42 1 0 4.706661 8.519549 5.056605 43 1 0 4.980621 6.812683 5.499974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173047 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816281 5.070133 5.460455 4.139841 4.675923 7 N 6.486620 5.134136 3.488363 4.004916 4.639224 8 N 5.304438 5.255232 3.647186 2.864989 3.632738 9 N 2.608136 7.754638 4.749974 4.200709 4.244950 10 N 9.345899 14.796534 11.581472 11.712076 11.621505 11 C 7.233694 4.994429 4.684913 4.563052 5.111851 12 C 5.563235 5.205896 4.880302 2.993574 3.671883 13 C 4.248074 5.748318 2.999141 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100836 2.351538 3.639048 2.780602 2.515281 17 C 6.410302 1.347248 4.105573 4.168771 3.851040 18 C 7.149093 2.376759 3.638572 5.061978 4.853004 19 C 6.773727 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088393 1.369492 3.768020 3.893675 21 C 2.820908 5.861527 2.875018 2.397654 2.683534 22 C 1.778811 6.748298 4.190139 2.862826 2.974286 23 C 1.690555 8.532966 6.613823 4.434569 4.373341 24 C 2.562913 8.675261 6.073662 4.894890 4.867588 25 C 3.991945 9.916744 7.073833 6.352127 6.299992 26 C 4.680985 11.037891 8.419022 7.300149 7.233290 27 C 6.059841 12.220740 9.434407 8.640539 8.562192 28 C 6.762570 12.395075 9.294627 9.128031 9.050389 29 C 6.314602 11.416033 8.100137 8.397856 8.332562 30 C 5.005573 10.144749 6.899629 7.013363 6.961945 31 C 8.186607 13.710831 10.538175 10.552612 10.467063 32 H 8.270178 5.220572 5.230759 5.577555 6.061319 33 H 5.013900 5.608290 5.499993 2.672530 3.345712 34 H 4.800344 2.563509 4.533856 2.423682 2.013210 35 H 8.154784 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148846 2.206637 3.379739 3.643066 37 H 2.425682 9.310177 7.683285 5.211547 5.106595 38 H 4.390885 11.097847 8.794803 7.143270 7.079974 39 H 6.749138 13.104880 10.456805 9.427220 9.342813 40 H 7.151172 11.748481 8.241779 9.030921 8.967433 41 H 4.957321 9.427996 5.969309 6.580664 6.544810 42 H 4.886921 6.202544 2.363210 3.300534 4.066585 43 H 3.892414 6.620151 3.925261 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533244 14.293498 13.517821 7.599488 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451615 12 C 1.319613 2.207911 1.346993 6.781391 14.322418 13 C 3.587108 2.425899 1.438342 4.670013 12.104024 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231909 3.160734 2.842361 4.674784 12.092181 16 C 4.063116 3.654109 3.396051 5.639383 12.994765 17 C 4.651361 4.202179 4.342064 6.715096 13.843474 18 C 5.368926 4.391388 4.830891 6.964681 13.835124 19 C 5.450712 3.949011 4.421193 6.221382 13.019770 20 C 4.915587 3.296839 3.456066 5.081238 12.160580 21 C 5.696852 4.545129 3.752475 2.376732 9.923030 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458821 7.945143 6.817077 2.307937 7.765409 24 C 8.842586 7.973420 6.993913 1.340788 6.855672 25 C 10.263058 9.273007 8.353910 2.435302 5.386329 26 C 11.262447 10.426704 9.422550 3.711798 4.830815 27 C 12.581655 11.646715 10.692019 4.854126 3.507175 28 C 12.984118 11.836050 11.005006 5.055697 2.592704 29 C 12.135173 10.839545 10.111953 4.215277 3.509944 30 C 10.764605 9.521943 8.762898 2.831112 4.832038 31 C 14.387998 13.184836 12.386691 6.453747 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336719 33 H 2.151163 3.232863 2.131864 6.597394 14.053035 34 H 3.898479 4.056434 3.536952 5.833461 13.212367 35 H 6.161024 5.274989 5.830963 7.906722 14.545904 36 H 6.191657 4.684784 4.159935 2.551961 9.716436 37 H 9.197734 8.855378 7.672368 3.343985 7.697717 38 H 11.109122 10.477039 9.380223 4.067031 5.632038 39 H 13.383733 12.546761 11.541527 5.818151 3.486450 40 H 12.633571 11.194091 10.576580 4.857564 3.490832 41 H 10.165383 8.786415 8.136799 2.471228 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942293 43 H 4.007749 3.240816 2.081294 4.604669 11.872313 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998927 3.658282 3.533853 2.559416 1.397250 17 C 4.369630 4.596448 4.665966 3.833813 2.400972 18 C 4.742283 5.375307 5.054676 4.364681 2.801239 19 C 4.651594 5.278468 4.389609 3.848757 2.409381 20 C 4.246913 4.453495 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443136 22 C 6.769989 5.502078 3.565236 2.562794 3.642660 23 C 8.796495 7.193068 5.617190 4.730111 5.881601 24 C 8.970545 7.606007 5.668893 4.785321 5.794920 25 C 10.326594 9.031668 6.987860 6.152008 7.068649 26 C 11.434202 9.995097 8.077325 7.282134 8.289206 27 C 12.697282 11.320841 9.319101 8.542875 9.484404 28 C 12.957615 11.764514 9.603922 8.828161 9.624667 29 C 11.998286 10.965607 8.714035 7.929043 8.602739 30 C 10.657291 9.593651 7.375361 6.555650 7.269797 31 C 14.328650 13.173488 10.977351 10.222662 10.978298 32 H 1.081353 3.131539 4.445789 5.193248 4.687850 33 H 3.148132 1.079632 2.841799 3.310988 3.992169 34 H 4.196446 3.428349 3.760521 2.779420 2.176666 35 H 5.494870 6.313413 6.126336 5.450583 3.886404 36 H 5.851259 5.211024 2.922426 2.195211 2.681777 37 H 9.640930 7.926782 6.531046 5.679835 6.846640 38 H 11.406505 9.821385 8.092142 7.322871 8.433683 39 H 13.566696 12.104907 10.185246 9.430313 10.424320 40 H 12.390045 11.512372 9.189326 8.428304 8.968116 41 H 9.951828 9.053347 6.769282 5.947118 6.518610 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576028 4.725040 5.027765 4.295604 3.008716 22 C 4.545799 5.741990 6.165782 5.536148 4.317951 23 C 6.511503 7.738629 8.340033 7.860843 6.699016 24 C 6.618793 7.744164 8.118008 7.472114 6.341964 25 C 7.927736 8.971385 9.227996 8.517955 7.456452 26 C 9.074233 10.162822 10.509659 9.854525 8.774649 27 C 10.300180 11.329952 11.588301 10.888420 9.860390 28 C 10.515818 11.440411 11.532809 10.750862 9.808180 29 C 9.551881 10.403710 10.384233 9.545620 8.654245 30 C 8.219948 9.124621 9.172378 8.355423 7.401288 31 C 11.876910 12.756459 12.788697 11.985805 11.092171 32 H 4.640212 4.713493 4.910130 4.908379 4.773796 33 H 4.002935 5.097155 6.033869 5.987220 5.069926 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972042 4.904200 4.898650 3.934562 2.702866 37 H 7.373204 8.607116 9.286694 8.876025 7.729505 38 H 9.132982 10.292415 10.772426 10.196172 9.070987 39 H 11.197544 12.256445 12.572995 11.906940 10.862540 40 H 9.953314 10.702967 10.545708 9.652859 8.857247 41 H 7.525285 8.352844 8.289602 7.414335 6.509798 42 H 4.049009 5.000458 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224287 1.400718 0.000000 25 C 4.803280 3.603178 2.549553 1.469592 0.000000 26 C 6.017364 4.726798 3.020259 2.506568 1.401971 27 C 7.216055 5.984803 4.403933 3.776175 2.422203 28 C 7.411035 6.328533 5.212084 4.262998 2.793626 29 C 6.470853 5.547498 4.963377 3.756133 2.422470 30 C 5.105428 4.162889 3.787028 2.477020 1.402691 31 C 8.790545 7.742589 6.616552 5.692886 4.223534 32 H 6.501454 7.733805 9.821227 9.944518 11.277495 33 H 4.635414 5.285581 6.666386 7.256884 8.706704 34 H 3.894500 4.639291 6.312100 6.646747 8.019777 35 H 6.067701 7.171106 9.302634 9.049696 10.103847 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934252 38 H 6.195715 4.838897 2.719183 2.743834 2.166941 39 H 8.151410 6.875380 5.063054 4.654783 3.407539 40 H 6.956489 6.192480 5.909182 4.626395 3.408206 41 H 4.477766 3.773640 4.057915 2.666283 2.149701 42 H 2.690727 3.866105 6.056705 5.867439 7.059315 43 H 2.820214 3.519233 5.223521 5.417532 6.738203 26 27 28 29 30 26 C 0.000000 27 C 1.386671 0.000000 28 C 2.410661 1.401862 0.000000 29 C 2.794165 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420416 13.664158 13.870036 12.863053 11.538402 33 H 9.557448 10.913760 11.474710 10.784890 9.411523 34 H 9.054546 10.335249 10.688820 9.836357 8.484107 35 H 11.390153 12.426275 12.313277 11.139793 9.978605 36 H 6.241298 7.313426 7.305261 6.220369 4.923226 37 H 2.887663 4.217662 5.257630 5.292801 4.303306 38 H 1.085140 2.132294 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878571 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225087 9.381028 9.523505 8.542048 7.259363 43 H 7.701668 8.964494 9.365187 8.597025 7.273603 31 32 33 34 35 31 C 0.000000 32 H 15.225146 0.000000 33 H 12.895946 4.163883 0.000000 34 H 12.076926 4.921627 3.519120 0.000000 35 H 13.528589 5.488199 6.994692 4.271828 0.000000 36 H 8.621898 6.661865 5.415044 4.527350 5.884897 37 H 6.589092 10.683055 7.294738 7.066503 10.235881 38 H 4.580393 12.427822 9.278514 8.987575 11.685061 39 H 2.670579 14.555080 11.632498 11.166613 13.417412 40 H 2.673300 13.200175 11.418751 10.337380 11.238936 41 H 4.597573 10.783623 8.981097 7.902416 9.074365 42 H 10.847432 4.590774 3.833081 4.505555 6.125108 43 H 10.742799 5.157643 2.779359 4.413968 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589911 2.230997 0.000000 39 H 8.312701 4.667899 2.458133 0.000000 40 H 6.550909 6.316554 4.964168 4.306403 0.000000 41 H 4.122226 4.783363 4.303150 4.963180 2.484411 42 H 2.691285 7.031931 8.364497 10.294977 8.910043 43 H 3.393561 6.049976 7.616070 9.763012 9.160899 41 42 43 41 H 0.000000 42 H 6.560686 0.000000 43 H 6.801569 1.784663 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): 0.3397144 0.0578700 0.0550343 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 2815.7464960217 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016641078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000090 -0.000052 0.000028 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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1955 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1202 809. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000618 -0.000000025 -0.000000114 2 9 -0.000000706 -0.000000222 0.000000282 3 9 -0.000000818 0.000000321 0.000000044 4 8 0.000000130 0.000000211 -0.000000138 5 1 0.000000187 0.000000006 -0.000000048 6 7 -0.000000365 0.000000873 -0.000000429 7 7 -0.000000725 0.000000823 -0.000000318 8 7 -0.000000345 0.000000746 -0.000000361 9 7 0.000000228 -0.000000136 0.000000053 10 7 0.000000844 -0.000000979 0.000000392 11 6 -0.000000733 0.000000912 -0.000000356 12 6 -0.000000222 0.000000790 -0.000000418 13 6 -0.000000258 0.000000615 -0.000000293 14 6 -0.000000140 0.000000242 -0.000000111 15 6 -0.000000487 0.000000127 0.000000049 16 6 -0.000000451 0.000000012 0.000000114 17 6 -0.000000741 -0.000000100 0.000000237 18 6 -0.000001050 -0.000000100 0.000000292 19 6 -0.000001093 0.000000050 0.000000235 20 6 -0.000000858 0.000000103 0.000000074 21 6 -0.000000107 0.000000097 -0.000000056 22 6 0.000000198 -0.000000046 -0.000000045 23 6 0.000000805 -0.000000218 -0.000000063 24 6 0.000000536 -0.000000301 0.000000019 25 6 0.000000626 -0.000000421 0.000000120 26 6 0.000000961 -0.000000506 0.000000075 27 6 0.000001023 -0.000000589 0.000000153 28 6 0.000000734 -0.000000709 0.000000271 29 6 0.000000375 -0.000000659 0.000000325 30 6 0.000000333 -0.000000487 0.000000211 31 6 0.000000813 -0.000000893 0.000000239 32 1 -0.000000960 0.000000984 -0.000000356 33 1 0.000000095 0.000000734 -0.000000450 34 1 -0.000000211 0.000000002 0.000000049 35 1 -0.000001276 -0.000000213 0.000000421 36 1 -0.000000323 0.000000109 0.000000021 37 1 0.000001090 -0.000000279 -0.000000072 38 1 0.000001197 -0.000000431 -0.000000033 39 1 0.000001293 -0.000000689 0.000000099 40 1 0.000000175 -0.000000706 0.000000361 41 1 0.000000067 -0.000000436 0.000000232 42 1 -0.000000451 0.000000672 -0.000000287 43 1 -0.000000011 0.000000714 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000517 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 0.000000012 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 79 DE= 3.68D-11 DEPred=-7.62D-12 R=-4.83D+00 Trust test=-4.83D+00 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00037 0.00235 0.00569 0.00613 0.01062 Eigenvalues --- 0.01292 0.01344 0.01521 0.01583 0.01794 Eigenvalues --- 0.01818 0.01832 0.01897 0.02021 0.02053 Eigenvalues --- 0.02062 0.02080 0.02123 0.02128 0.02165 Eigenvalues --- 0.02166 0.02170 0.02195 0.02200 0.02290 Eigenvalues --- 0.02365 0.02385 0.02453 0.02464 0.02522 Eigenvalues --- 0.02576 0.04018 0.04662 0.05389 0.05534 Eigenvalues --- 0.05747 0.06175 0.06522 0.07298 0.07324 Eigenvalues --- 0.08141 0.08336 0.09247 0.12649 0.13207 Eigenvalues --- 0.14883 0.15623 0.15840 0.15851 0.15968 Eigenvalues --- 0.15996 0.16005 0.16010 0.16015 0.16142 Eigenvalues --- 0.16280 0.16465 0.19206 0.21066 0.22025 Eigenvalues --- 0.22980 0.22995 0.23410 0.23600 0.23772 Eigenvalues --- 0.23945 0.24380 0.24693 0.24888 0.24932 Eigenvalues --- 0.25049 0.25335 0.25801 0.25975 0.26010 Eigenvalues --- 0.26995 0.30415 0.32446 0.33493 0.34340 Eigenvalues --- 0.34429 0.34899 0.35070 0.35266 0.35297 Eigenvalues --- 0.35318 0.35388 0.35416 0.35621 0.35784 Eigenvalues --- 0.35972 0.36007 0.36388 0.37421 0.40124 Eigenvalues --- 0.40719 0.41227 0.41571 0.42113 0.42359 Eigenvalues --- 0.43332 0.43764 0.44941 0.45040 0.45479 Eigenvalues --- 0.45863 0.46511 0.46725 0.46889 0.48557 Eigenvalues --- 0.49251 0.51352 0.51895 0.52258 0.53140 Eigenvalues --- 0.53903 0.54077 0.54486 0.56483 0.57284 Eigenvalues --- 0.60224 0.66517 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.17836311D-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: 0.52192 0.47808 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 -0.00000 0.00000 3.36147 R2 3.19469 -0.00000 0.00000 -0.00000 0.00000 3.19469 R3 2.54593 0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 -0.00000 0.00000 0.00000 2.58796 R5 1.82706 -0.00000 -0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 -0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R8 2.49371 0.00000 -0.00000 0.00000 0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53339 0.00000 0.00000 -0.00000 0.00000 2.53339 R14 2.53372 0.00000 -0.00000 0.00000 -0.00000 2.53372 R15 2.19736 0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 -0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 -0.00000 0.00000 -0.00000 2.06494 R21 2.95638 0.00000 -0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 0.00000 2.64042 R24 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 0.00000 0.00000 -0.00000 0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 0.00000 2.05951 R30 2.58315 0.00000 -0.00000 0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 -0.00000 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0.07750 D59 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D60 -0.05677 -0.00000 -0.00000 -0.00000 -0.00000 -0.05677 D61 0.06503 -0.00000 -0.00000 0.00000 -0.00000 0.06503 D62 -3.12984 0.00000 -0.00000 -0.00000 -0.00000 -3.12984 D63 -3.10546 -0.00000 -0.00000 0.00000 0.00000 -3.10546 D64 0.09118 0.00000 0.00000 0.00000 0.00000 0.09118 D65 0.09010 -0.00000 -0.00000 0.00000 0.00000 0.09010 D66 -2.99644 0.00000 0.00000 0.00000 0.00000 -2.99644 D67 -0.03922 0.00000 0.00000 -0.00000 -0.00000 -0.03922 D68 3.04468 -0.00000 -0.00000 -0.00000 -0.00000 3.04468 D69 3.04017 -0.00000 0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 -0.00000 0.00000 -0.00000 -0.00000 -0.04410 D71 0.07165 0.00000 0.00000 0.00000 0.00000 0.07166 D72 -3.13024 0.00000 -0.00000 0.00000 0.00000 -3.13024 D73 -3.07123 0.00000 0.00000 0.00000 0.00000 -3.07123 D74 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D75 0.00763 -0.00000 0.00000 -0.00000 0.00000 0.00763 D76 3.13342 -0.00000 -0.00000 0.00000 -0.00000 3.13342 D77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.698684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184297 5.327270 7.763833 2 9 0 -0.091048 7.405846 1.286571 3 9 0 2.995537 10.136960 4.854866 4 8 0 2.694556 5.903337 5.077580 5 1 0 1.744052 5.734022 5.026044 6 7 0 4.827406 6.201753 1.542021 7 7 0 4.811178 8.212072 2.581782 8 7 0 4.680980 7.209802 3.479011 9 7 0 1.876912 7.709043 8.781206 10 7 0 -0.081250 9.166750 15.977936 11 6 0 4.898788 7.555540 1.439856 12 6 0 4.681042 6.023331 2.841298 13 6 0 4.408459 7.491507 4.862919 14 6 0 2.904470 7.296051 5.174689 15 6 0 2.055713 8.087002 4.125159 16 6 0 1.302612 7.385014 3.180510 17 6 0 0.628566 8.093668 2.194388 18 6 0 0.631418 9.492789 2.165034 19 6 0 1.414026 10.162238 3.082686 20 6 0 2.129848 9.476741 4.024081 21 6 0 2.547318 7.824946 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759427 5.486596 9.392353 24 6 0 1.643066 6.831174 9.767296 25 6 0 1.278258 7.310260 11.107853 26 6 0 1.209673 6.440073 12.204937 27 6 0 0.859436 6.913500 13.460348 28 6 0 0.573987 8.275061 13.633225 29 6 0 0.644000 9.155322 12.543757 30 6 0 0.994661 8.671406 11.293318 31 6 0 0.212726 8.767197 14.926257 32 1 0 5.026486 8.072736 0.498832 33 1 0 4.572972 5.083881 3.362220 34 1 0 1.278175 6.302157 3.151692 35 1 0 -0.021733 10.001319 1.456125 36 1 0 2.557256 8.902120 6.630345 37 1 0 1.596424 4.609768 10.005158 38 1 0 1.441229 5.386068 12.090987 39 1 0 0.809306 6.238522 14.308288 40 1 0 0.422333 10.208178 12.684345 41 1 0 1.051757 9.341837 10.442565 42 1 0 4.706672 8.519532 5.056606 43 1 0 4.980619 6.812663 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173047 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460453 4.139841 4.675924 7 N 6.486621 5.134139 3.488361 4.004917 4.639225 8 N 5.304438 5.255234 3.647184 2.864989 3.632738 9 N 2.608136 7.754634 4.749974 4.200709 4.244950 10 N 9.345897 14.796523 11.581477 11.712076 11.621501 11 C 7.233694 4.994433 4.684910 4.563053 5.111852 12 C 5.563235 5.205897 4.880300 2.993574 3.671883 13 C 4.248073 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100836 2.351538 3.639048 2.780602 2.515281 17 C 6.410302 1.347248 4.105573 4.168772 3.851040 18 C 7.149093 2.376759 3.638572 5.061979 4.853005 19 C 6.773727 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683533 22 C 1.778811 6.748296 4.190139 2.862826 2.974286 23 C 1.690555 8.532965 6.613823 4.434569 4.373341 24 C 2.562912 8.675258 6.073662 4.894890 4.867587 25 C 3.991945 9.916739 7.073834 6.352127 6.299991 26 C 4.680985 11.037903 8.419015 7.300148 7.233296 27 C 6.059841 12.220748 9.434403 8.640538 8.562196 28 C 6.762568 12.395066 9.294630 9.128030 9.050386 29 C 6.314600 11.416007 8.100147 8.397856 8.332552 30 C 5.005571 10.144723 6.899640 7.013362 6.961935 31 C 8.186605 13.710821 10.538179 10.552611 10.467059 32 H 8.270179 5.220577 5.230756 5.577556 6.061320 33 H 5.013901 5.608291 5.499991 2.672530 3.345711 34 H 4.800344 2.563509 4.533856 2.423683 2.013210 35 H 8.154783 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148844 2.206637 3.379738 3.643065 37 H 2.425683 9.310176 7.683286 5.211548 5.106595 38 H 4.390885 11.097873 8.794789 7.143268 7.079986 39 H 6.749138 13.104899 10.456797 9.427220 9.342822 40 H 7.151169 11.748442 8.241796 9.030921 8.967418 41 H 4.957318 9.427953 5.969329 6.580664 6.544792 42 H 4.886921 6.202546 2.363209 3.300534 4.066585 43 H 3.892414 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293502 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451619 12 C 1.319613 2.207911 1.346993 6.781392 14.322421 13 C 3.587108 2.425899 1.438342 4.670014 12.104030 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231909 3.160735 2.842361 4.674783 12.092178 16 C 4.063118 3.654112 3.396053 5.639380 12.994759 17 C 4.651363 4.202182 4.342065 6.715092 13.843465 18 C 5.368927 4.391390 4.830892 6.964678 13.835117 19 C 5.450711 3.949012 4.421192 6.221379 13.019767 20 C 4.915586 3.296838 3.456066 5.081237 12.160579 21 C 5.696852 4.545129 3.752475 2.376732 9.923031 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817077 2.307937 7.765406 24 C 8.842587 7.973420 6.993913 1.340788 6.855672 25 C 10.263059 9.273008 8.353911 2.435302 5.386328 26 C 11.262440 10.426693 9.422539 3.711795 4.830815 27 C 12.581649 11.646706 10.692011 4.854124 3.507174 28 C 12.984121 11.836053 11.005009 5.055697 2.592704 29 C 12.135183 10.839559 10.111967 4.215280 3.509943 30 C 10.764614 9.521957 8.762913 2.831116 4.832038 31 C 14.388000 13.184840 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336722 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898483 4.056437 3.536954 5.833458 13.212360 35 H 6.161025 5.274991 5.830964 7.906718 14.545895 36 H 6.191656 4.684784 4.159935 2.551961 9.716439 37 H 9.197736 8.855380 7.672370 3.343985 7.697711 38 H 11.109106 10.477015 9.380199 4.067024 5.632039 39 H 13.383723 12.546745 11.541511 5.818148 3.486450 40 H 12.633587 11.194114 10.576603 4.857569 3.490832 41 H 10.165399 8.786440 8.136825 2.471237 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942301 43 H 4.007749 3.240816 2.081294 4.604671 11.872321 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369633 4.596449 4.665967 3.833813 2.400972 18 C 4.742284 5.375307 5.054676 4.364681 2.801240 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617190 4.730111 5.881601 24 C 8.970545 7.606007 5.668894 4.785320 5.794919 25 C 10.326594 9.031669 6.987861 6.152008 7.068647 26 C 11.434193 9.995088 8.077312 7.282130 8.289207 27 C 12.697276 11.320835 9.319091 8.542872 9.484405 28 C 12.957617 11.764517 9.603926 8.828162 9.624665 29 C 11.998297 10.965618 8.714052 7.929047 8.602734 30 C 10.657302 9.593662 7.375379 6.555654 7.269791 31 C 14.328653 13.173491 10.977356 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428351 3.760523 2.779420 2.176666 35 H 5.494872 6.313413 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926784 6.531048 5.679835 6.846640 38 H 11.406486 9.821367 8.092114 7.322861 8.433685 39 H 13.566684 12.104895 10.185228 9.430308 10.424323 40 H 12.390063 11.512390 9.189354 8.428312 8.968109 41 H 9.951847 9.053367 6.769315 5.947126 6.518601 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511503 7.738628 8.340032 7.860842 6.699016 24 C 6.618791 7.744161 8.118005 7.472112 6.341963 25 C 7.927732 8.971381 9.227992 8.517952 7.456451 26 C 9.074239 10.162831 10.509666 9.854528 8.774649 27 C 10.300185 11.329958 11.588307 10.888423 9.860390 28 C 10.515813 11.440405 11.532803 10.750859 9.808179 29 C 9.551866 10.403691 10.384216 9.545611 8.654244 30 C 8.219933 9.124601 9.172360 8.355414 7.401285 31 C 11.876904 12.756451 12.788690 11.985802 11.092171 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002935 5.097154 6.033868 5.987219 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972040 4.904198 4.898647 3.934560 2.702865 37 H 7.373203 8.607115 9.286693 8.876024 7.729505 38 H 9.132995 10.292433 10.772442 10.196178 9.070986 39 H 11.197554 12.256459 12.573007 11.906946 10.862541 40 H 9.953292 10.702938 10.545682 9.652846 8.857245 41 H 7.525259 8.352810 8.289571 7.414318 6.509794 42 H 4.049010 5.000459 5.090786 4.175687 2.936388 43 H 4.385797 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017360 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470858 5.547500 4.963373 3.756133 2.422469 30 C 5.105434 4.162892 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285581 6.666387 7.256885 8.706705 34 H 3.894499 4.639289 6.312099 6.646744 8.019773 35 H 6.067699 7.171104 9.302633 9.049693 10.103842 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493984 1.082093 2.234591 2.934250 38 H 6.195704 4.838891 2.719188 2.743831 2.166940 39 H 8.151404 6.875377 5.063055 4.654782 3.407539 40 H 6.956498 6.192484 5.909177 4.626395 3.408206 41 H 4.477777 3.773646 4.057909 2.666283 2.149701 42 H 2.690727 3.866105 6.056704 5.867439 7.059316 43 H 2.820215 3.519235 5.223521 5.417533 6.738205 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420408 13.664151 13.870038 12.863063 11.538412 33 H 9.557440 10.913755 11.474713 10.784900 9.411533 34 H 9.054554 10.335254 10.688814 9.836341 8.484091 35 H 11.390162 12.426281 12.313270 11.139771 9.978582 36 H 6.241291 7.313422 7.305263 6.220377 4.923236 37 H 2.887667 4.217662 5.257625 5.292793 4.303298 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878250 3.398026 2.148502 1.084675 42 H 8.225070 9.381015 9.523510 8.542070 7.259385 43 H 7.701650 8.964481 9.365192 8.597048 7.273628 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076919 4.921631 3.519121 0.000000 35 H 13.528581 5.488201 6.994692 4.271827 0.000000 36 H 8.621901 6.661864 5.415044 4.527348 5.884894 37 H 6.589086 10.683057 7.294741 7.066502 10.235879 38 H 4.580394 12.427804 9.278497 8.987591 11.685080 39 H 2.670579 14.555068 11.632488 11.166624 13.417427 40 H 2.673299 13.200192 11.418767 10.337356 11.238902 41 H 4.597573 10.783641 8.981115 7.902389 9.074327 42 H 10.847438 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589898 2.231011 0.000000 39 H 8.312694 4.667903 2.458134 0.000000 40 H 6.550924 6.316544 4.964169 4.306403 0.000000 41 H 4.122244 4.783353 4.303150 4.963180 2.484412 42 H 2.691286 7.031932 8.364463 10.294954 8.910079 43 H 3.393563 6.049978 7.616033 9.762988 9.160935 41 42 43 41 H 0.000000 42 H 6.560727 0.000000 43 H 6.801611 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465221881 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016902586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000042 0.000024 -0.000013 Rot= 1.000000 -0.000000 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3346 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2798 1290. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 -0.000000038 -0.000000131 2 9 -0.000000708 -0.000000222 0.000000286 3 9 -0.000000854 0.000000293 0.000000021 4 8 0.000000134 0.000000212 -0.000000160 5 1 0.000000176 0.000000007 -0.000000040 6 7 -0.000000395 0.000000881 -0.000000423 7 7 -0.000000722 0.000000827 -0.000000319 8 7 -0.000000367 0.000000755 -0.000000354 9 7 0.000000218 -0.000000176 0.000000043 10 7 0.000000846 -0.000000978 0.000000390 11 6 -0.000000716 0.000000907 -0.000000364 12 6 -0.000000186 0.000000779 -0.000000421 13 6 -0.000000247 0.000000627 -0.000000302 14 6 -0.000000172 0.000000248 -0.000000101 15 6 -0.000000473 0.000000136 0.000000043 16 6 -0.000000452 -0.000000009 0.000000098 17 6 -0.000000743 -0.000000106 0.000000228 18 6 -0.000001071 -0.000000108 0.000000292 19 6 -0.000001079 0.000000052 0.000000250 20 6 -0.000000806 0.000000137 0.000000106 21 6 -0.000000111 0.000000107 -0.000000023 22 6 0.000000210 -0.000000023 -0.000000030 23 6 0.000000809 -0.000000221 -0.000000054 24 6 0.000000555 -0.000000251 0.000000021 25 6 0.000000618 -0.000000419 0.000000098 26 6 0.000000957 -0.000000499 0.000000072 27 6 0.000001013 -0.000000633 0.000000138 28 6 0.000000734 -0.000000705 0.000000255 29 6 0.000000401 -0.000000645 0.000000291 30 6 0.000000341 -0.000000488 0.000000215 31 6 0.000000802 -0.000000872 0.000000295 32 1 -0.000000960 0.000000984 -0.000000355 33 1 0.000000098 0.000000732 -0.000000451 34 1 -0.000000206 -0.000000007 0.000000050 35 1 -0.000001273 -0.000000208 0.000000412 36 1 -0.000000335 0.000000097 0.000000014 37 1 0.000001086 -0.000000290 -0.000000079 38 1 0.000001183 -0.000000435 -0.000000022 39 1 0.000001284 -0.000000695 0.000000106 40 1 0.000000179 -0.000000698 0.000000367 41 1 0.000000077 -0.000000438 0.000000241 42 1 -0.000000458 0.000000669 -0.000000289 43 1 -0.000000011 0.000000710 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000008 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 80 DE= -8.64D-12 DEPred=-4.70D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00028 0.00271 0.00567 0.00615 0.01065 Eigenvalues --- 0.01298 0.01352 0.01526 0.01584 0.01795 Eigenvalues --- 0.01825 0.01833 0.01901 0.02022 0.02054 Eigenvalues --- 0.02062 0.02082 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02171 0.02195 0.02200 0.02290 Eigenvalues --- 0.02367 0.02385 0.02453 0.02465 0.02522 Eigenvalues --- 0.02576 0.04021 0.04664 0.05394 0.05535 Eigenvalues --- 0.05748 0.06189 0.06527 0.07304 0.07329 Eigenvalues --- 0.08147 0.08336 0.09259 0.12658 0.13212 Eigenvalues --- 0.14895 0.15640 0.15839 0.15855 0.15969 Eigenvalues --- 0.15995 0.16005 0.16010 0.16015 0.16143 Eigenvalues --- 0.16280 0.16470 0.19214 0.21111 0.22026 Eigenvalues --- 0.22986 0.22997 0.23417 0.23617 0.23772 Eigenvalues --- 0.23947 0.24384 0.24704 0.24877 0.24932 Eigenvalues --- 0.25049 0.25337 0.25806 0.25979 0.26016 Eigenvalues --- 0.27002 0.30433 0.32478 0.33496 0.34337 Eigenvalues --- 0.34442 0.34898 0.35077 0.35266 0.35298 Eigenvalues --- 0.35318 0.35388 0.35415 0.35623 0.35786 Eigenvalues --- 0.35974 0.36007 0.36410 0.37474 0.40121 Eigenvalues --- 0.40710 0.41223 0.41576 0.42122 0.42360 Eigenvalues --- 0.43335 0.43759 0.44942 0.45063 0.45480 Eigenvalues --- 0.45863 0.46514 0.46736 0.46896 0.48561 Eigenvalues --- 0.49257 0.51353 0.51896 0.52258 0.53128 Eigenvalues --- 0.53896 0.54074 0.54489 0.56477 0.57280 Eigenvalues --- 0.60241 0.66580 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.80146823D-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: 0.48551 0.51449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 -0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 0.00000 -0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 0.00000 0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 -0.00000 0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 -0.00000 0.00000 2.54545 R12 2.71807 0.00000 -0.00000 0.00000 -0.00000 2.71807 R13 2.53339 -0.00000 -0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 -0.00000 0.00000 -0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 -0.00000 0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 0.00000 -0.00000 0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 -0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R24 2.63689 -0.00000 -0.00000 0.00000 -0.00000 2.63689 R25 2.62459 0.00000 0.00000 -0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 -0.00000 0.00000 -0.00000 2.64454 R28 2.60667 0.00000 -0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 -0.00000 0.00000 0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 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1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 -0.00000 -0.00000 0.00000 0.00000 1.91656 A6 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A7 2.24983 0.00000 -0.00000 -0.00000 -0.00000 2.24983 A8 1.95651 0.00000 0.00000 -0.00000 0.00000 1.95651 A9 2.01169 0.00000 -0.00000 0.00000 0.00000 2.01169 A10 2.15061 0.00000 0.00000 -0.00000 0.00000 2.15061 A11 2.12085 -0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 0.00000 -0.00000 0.00000 -0.00000 1.92522 A13 2.21908 0.00000 -0.00000 0.00000 -0.00000 2.21908 A14 2.13889 -0.00000 0.00000 -0.00000 0.00000 2.13889 A15 1.93163 0.00000 0.00000 -0.00000 0.00000 1.93163 A16 1.88018 -0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 -0.00000 0.00000 -0.00000 -0.00000 1.91777 A18 1.92809 -0.00000 -0.00000 0.00000 0.00000 1.92809 A19 1.88893 0.00000 -0.00000 0.00000 0.00000 1.88893 A20 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 0.00000 -0.00000 0.00000 0.00000 1.82875 A22 1.95189 -0.00000 -0.00000 0.00000 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D58 0.07750 0.00000 0.00000 0.00000 0.00000 0.07750 D59 3.13810 0.00000 0.00000 -0.00000 -0.00000 3.13810 D60 -0.05677 0.00000 0.00000 -0.00000 0.00000 -0.05677 D61 0.06503 -0.00000 0.00000 0.00000 0.00000 0.06503 D62 -3.12984 -0.00000 0.00000 -0.00000 0.00000 -3.12984 D63 -3.10546 -0.00000 -0.00000 0.00000 0.00000 -3.10546 D64 0.09118 -0.00000 -0.00000 0.00000 0.00000 0.09118 D65 0.09010 -0.00000 -0.00000 0.00000 -0.00000 0.09010 D66 -2.99644 -0.00000 -0.00000 0.00000 -0.00000 -2.99644 D67 -0.03922 0.00000 0.00000 0.00000 0.00000 -0.03922 D68 3.04468 0.00000 0.00000 -0.00000 0.00000 3.04468 D69 3.04017 0.00000 0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 -0.00000 0.00000 -0.00000 -0.00000 -0.04410 D71 0.07166 -0.00000 -0.00000 0.00000 -0.00000 0.07166 D72 -3.13024 -0.00000 -0.00000 0.00000 0.00000 -3.13024 D73 -3.07123 -0.00000 -0.00000 0.00000 -0.00000 -3.07123 D74 0.01006 -0.00000 -0.00000 0.00000 -0.00000 0.01006 D75 0.00763 0.00000 -0.00000 -0.00000 -0.00000 0.00763 D76 3.13342 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0.00000 0.00000 -0.00000 0.00000 -0.01040 D95 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 -0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D101 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D106 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.314807D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184302 5.327270 7.763834 2 9 0 -0.091048 7.405832 1.286571 3 9 0 2.995525 10.136962 4.854864 4 8 0 2.694563 5.903337 5.077582 5 1 0 1.744060 5.734019 5.026044 6 7 0 4.827412 6.201760 1.542022 7 7 0 4.811174 8.212079 2.581781 8 7 0 4.680982 7.209810 3.479011 9 7 0 1.876911 7.709042 8.781206 10 7 0 -0.081246 9.166752 15.977936 11 6 0 4.898787 7.555547 1.439856 12 6 0 4.681048 6.023338 2.841300 13 6 0 4.408460 7.491515 4.862919 14 6 0 2.904471 7.296052 5.174689 15 6 0 2.055710 8.086999 4.125159 16 6 0 1.302613 7.385007 3.180511 17 6 0 0.628564 8.093657 2.194388 18 6 0 0.631409 9.492778 2.165033 19 6 0 1.414014 10.162232 3.082684 20 6 0 2.129840 9.476739 4.024080 21 6 0 2.547317 7.824947 6.503932 22 6 0 2.193391 7.100949 7.629116 23 6 0 1.759430 5.486595 9.392354 24 6 0 1.643066 6.831173 9.767296 25 6 0 1.278258 7.310260 11.107853 26 6 0 1.209645 6.440068 12.204931 27 6 0 0.859409 6.913496 13.460343 28 6 0 0.573989 8.275062 13.633225 29 6 0 0.644030 9.155327 12.543763 30 6 0 0.994689 8.671410 11.293324 31 6 0 0.212729 8.767199 14.926257 32 1 0 5.026482 8.072742 0.498831 33 1 0 4.572984 5.083888 3.362223 34 1 0 1.278180 6.302150 3.151693 35 1 0 -0.021744 10.001306 1.456124 36 1 0 2.557252 8.902121 6.630345 37 1 0 1.596431 4.609767 10.005158 38 1 0 1.441175 5.386058 12.090978 39 1 0 0.809256 6.238513 14.308278 40 1 0 0.422384 10.208188 12.684355 41 1 0 1.051806 9.341845 10.442575 42 1 0 4.706667 8.519541 5.056605 43 1 0 4.980622 6.812673 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173044 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802633 4.488456 4.580543 0.966840 0.000000 6 N 6.816282 5.070137 5.460453 4.139841 4.675923 7 N 6.486621 5.134139 3.488361 4.004916 4.639224 8 N 5.304439 5.255234 3.647185 2.864989 3.632737 9 N 2.608136 7.754634 4.749974 4.200709 4.244950 10 N 9.345898 14.796525 11.581475 11.712076 11.621503 11 C 7.233695 4.994433 4.684911 4.563052 5.111850 12 C 5.563236 5.205898 4.880301 2.993574 3.671882 13 C 4.248075 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568653 3.623553 2.370247 2.466499 2.538746 16 C 5.100834 2.351538 3.639048 2.780602 2.515280 17 C 6.410300 1.347248 4.105573 4.168771 3.851039 18 C 7.149091 2.376759 3.638572 5.061978 4.853004 19 C 6.773726 3.617869 2.375381 4.874177 4.847128 20 C 5.586306 4.088392 1.369492 3.768020 3.893675 21 C 2.820908 5.861525 2.875018 2.397654 2.683534 22 C 1.778811 6.748295 4.190139 2.862826 2.974286 23 C 1.690555 8.532962 6.613823 4.434569 4.373341 24 C 2.562913 8.675256 6.073662 4.894890 4.867588 25 C 3.991945 9.916738 7.073833 6.352127 6.299992 26 C 4.680985 11.037893 8.419019 7.300149 7.233293 27 C 6.059841 12.220740 9.434405 8.640538 8.562194 28 C 6.762569 12.395067 9.294629 9.128031 9.050388 29 C 6.314601 11.416017 8.100142 8.397856 8.332557 30 C 5.005572 10.144733 6.899634 7.013362 6.961941 31 C 8.186606 13.710822 10.538177 10.552612 10.467061 32 H 8.270179 5.220576 5.230757 5.577555 6.061318 33 H 5.013902 5.608292 5.499992 2.672530 3.345711 34 H 4.800342 2.563509 4.533856 2.423682 2.013208 35 H 8.154781 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148845 2.206637 3.379739 3.643066 37 H 2.425683 9.310173 7.683286 5.211547 5.106595 38 H 4.390885 11.097856 8.794796 7.143269 7.079979 39 H 6.749138 13.104885 10.456802 9.427220 9.342817 40 H 7.151171 11.748459 8.241787 9.030921 8.967426 41 H 4.957319 9.427972 5.969319 6.580664 6.544802 42 H 4.886923 6.202545 2.363209 3.300534 4.066585 43 H 3.892416 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877196 6.018747 0.000000 10 N 15.533246 14.293501 13.517824 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451618 12 C 1.319613 2.207911 1.346993 6.781392 14.322420 13 C 3.587108 2.425899 1.438342 4.670014 12.104028 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231909 3.160735 2.842362 4.674782 12.092178 16 C 4.063118 3.654111 3.396053 5.639380 12.994760 17 C 4.651363 4.202181 4.342066 6.715092 13.843466 18 C 5.368927 4.391390 4.830892 6.964677 13.835117 19 C 5.450712 3.949012 4.421193 6.221379 13.019766 20 C 4.915587 3.296839 3.456066 5.081237 12.160578 21 C 5.696852 4.545128 3.752475 2.376732 9.923031 22 C 6.693230 5.793358 4.839766 1.340615 8.896309 23 C 8.458822 7.945144 6.817078 2.307937 7.765407 24 C 8.842587 7.973421 6.993914 1.340788 6.855672 25 C 10.263059 9.273008 8.353912 2.435302 5.386328 26 C 11.262445 10.426699 9.422546 3.711797 4.830815 27 C 12.581653 11.646711 10.692016 4.854125 3.507174 28 C 12.984120 11.836052 11.005008 5.055697 2.592704 29 C 12.135178 10.839552 10.111961 4.215278 3.509943 30 C 10.764610 9.521950 8.762906 2.831114 4.832038 31 C 14.388000 13.184838 12.386694 6.453747 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336721 33 H 2.151163 3.232863 2.131864 6.597395 14.053037 34 H 3.898482 4.056436 3.536954 5.833458 13.212361 35 H 6.161025 5.274991 5.830965 7.906718 14.545895 36 H 6.191656 4.684783 4.159934 2.551961 9.716438 37 H 9.197736 8.855380 7.672371 3.343985 7.697714 38 H 11.109115 10.477028 9.380213 4.067028 5.632039 39 H 13.383729 12.546754 11.541521 5.818150 3.486450 40 H 12.633579 11.194103 10.576591 4.857566 3.490832 41 H 10.165391 8.786427 8.136812 2.471233 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942298 43 H 4.007749 3.240816 2.081294 4.604672 11.872318 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369633 4.596450 4.665967 3.833813 2.400972 18 C 4.742284 5.375307 5.054676 4.364681 2.801239 19 C 4.651595 5.278468 4.389609 3.848757 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796496 7.193070 5.617191 4.730111 5.881600 24 C 8.970546 7.606008 5.668895 4.785321 5.794918 25 C 10.326594 9.031669 6.987862 6.152008 7.068646 26 C 11.434199 9.995094 8.077320 7.282132 8.289205 27 C 12.697280 11.320839 9.319097 8.542874 9.484403 28 C 12.957616 11.764516 9.603925 8.828162 9.624665 29 C 11.998292 10.965613 8.714044 7.929045 8.602735 30 C 10.657296 9.593657 7.375371 6.555652 7.269793 31 C 14.328652 13.173491 10.977354 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992169 34 H 4.196449 3.428352 3.760523 2.779420 2.176666 35 H 5.494873 6.313414 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922426 2.195211 2.681776 37 H 9.640932 7.926785 6.531049 5.679835 6.846639 38 H 11.406496 9.821377 8.092130 7.322866 8.433683 39 H 13.566691 12.104902 10.185238 9.430311 10.424320 40 H 12.390054 11.512381 9.189340 8.428308 8.968112 41 H 9.951837 9.053357 6.769299 5.947122 6.518604 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027763 4.295603 3.008715 22 C 4.545796 5.741987 6.165779 5.536146 4.317950 23 C 6.511501 7.738626 8.340030 7.860841 6.699015 24 C 6.618790 7.744160 8.118004 7.472111 6.341963 25 C 7.927732 8.971380 9.227991 8.517951 7.456450 26 C 9.074234 10.162823 10.509660 9.854524 8.774648 27 C 10.300180 11.329952 11.588300 10.888419 9.860389 28 C 10.515813 11.440405 11.532803 10.750858 9.808178 29 C 9.551872 10.403698 10.384222 9.545613 8.654243 30 C 8.219938 9.124608 9.172367 8.355416 7.401285 31 C 11.876905 12.756452 12.788690 11.985801 11.092170 32 H 4.640214 4.713496 4.910132 4.908380 4.773796 33 H 4.002936 5.097156 6.033870 5.987220 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972041 4.904199 4.898648 3.934561 2.702866 37 H 7.373201 8.607112 9.286691 8.876023 7.729504 38 H 9.132986 10.292420 10.772430 10.196172 9.070985 39 H 11.197546 12.256448 12.572997 11.906941 10.862539 40 H 9.953301 10.702950 10.545693 9.652850 8.857245 41 H 7.525270 8.352825 8.289584 7.414325 6.509794 42 H 4.049010 5.000459 5.090786 4.175687 2.936388 43 H 4.385797 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224287 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017362 4.726796 3.020260 2.506568 1.401971 27 C 7.216054 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212083 4.262998 2.793626 29 C 6.470855 5.547499 4.963375 3.756133 2.422470 30 C 5.105431 4.162890 3.787026 2.477020 1.402691 31 C 8.790546 7.742589 6.616550 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285582 6.666388 7.256885 8.706706 34 H 3.894499 4.639289 6.312097 6.646744 8.019773 35 H 6.067700 7.171103 9.302631 9.049691 10.103841 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934251 38 H 6.195709 4.838894 2.719185 2.743832 2.166940 39 H 8.151407 6.875378 5.063055 4.654783 3.407539 40 H 6.956493 6.192482 5.909179 4.626395 3.408206 41 H 4.477771 3.773643 4.057912 2.666283 2.149701 42 H 2.690727 3.866106 6.056706 5.867440 7.059317 43 H 2.820215 3.519236 5.223524 5.417535 6.738206 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794165 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420412 13.664155 13.870037 12.863058 11.538407 33 H 9.557445 10.913759 11.474713 10.784896 9.411529 34 H 9.054548 10.335249 10.688815 9.836348 8.484097 35 H 11.390153 12.426274 12.313269 11.139779 9.978590 36 H 6.241295 7.313424 7.305262 6.220373 4.923231 37 H 2.887665 4.217662 5.257627 5.292797 4.303302 38 H 1.085140 2.132294 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225080 9.381023 9.523509 8.542060 7.259375 43 H 7.701661 8.964490 9.365191 8.597038 7.273617 31 32 33 34 35 31 C 0.000000 32 H 15.225147 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076920 4.921630 3.519121 0.000000 35 H 13.528581 5.488201 6.994693 4.271827 0.000000 36 H 8.621900 6.661864 5.415044 4.527349 5.884895 37 H 6.589089 10.683056 7.294741 7.066500 10.235877 38 H 4.580393 12.427814 9.278507 8.987580 11.685066 39 H 2.670579 14.555075 11.632494 11.166616 13.417415 40 H 2.673300 13.200183 11.418760 10.337367 11.238916 41 H 4.597573 10.783632 8.981107 7.902401 9.074343 42 H 10.847436 4.590774 3.833081 4.505556 6.125109 43 H 10.742804 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589904 2.231003 0.000000 39 H 8.312698 4.667901 2.458134 0.000000 40 H 6.550917 6.316549 4.964168 4.306403 0.000000 41 H 4.122235 4.783358 4.303150 4.963180 2.484411 42 H 2.691285 7.031933 8.364482 10.294968 8.910061 43 H 3.393561 6.049979 7.616054 9.763002 9.160918 41 42 43 41 H 0.000000 42 H 6.560707 0.000000 43 H 6.801591 1.784663 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): 0.3397142 0.0578700 0.0550343 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 2815.7465342844 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017023656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000022 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2882 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2580 1766. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 -0.000000039 -0.000000138 2 9 -0.000000705 -0.000000215 0.000000290 3 9 -0.000000879 0.000000271 -0.000000007 4 8 0.000000137 0.000000209 -0.000000161 5 1 0.000000174 0.000000007 -0.000000041 6 7 -0.000000397 0.000000887 -0.000000429 7 7 -0.000000713 0.000000824 -0.000000314 8 7 -0.000000375 0.000000741 -0.000000353 9 7 0.000000217 -0.000000182 0.000000058 10 7 0.000000843 -0.000000981 0.000000386 11 6 -0.000000720 0.000000905 -0.000000374 12 6 -0.000000185 0.000000792 -0.000000407 13 6 -0.000000238 0.000000614 -0.000000306 14 6 -0.000000170 0.000000246 -0.000000093 15 6 -0.000000479 0.000000158 0.000000042 16 6 -0.000000456 -0.000000007 0.000000094 17 6 -0.000000749 -0.000000142 0.000000222 18 6 -0.000001065 -0.000000094 0.000000294 19 6 -0.000001058 0.000000038 0.000000277 20 6 -0.000000787 0.000000171 0.000000116 21 6 -0.000000111 0.000000108 -0.000000027 22 6 0.000000213 -0.000000025 -0.000000044 23 6 0.000000804 -0.000000212 -0.000000056 24 6 0.000000553 -0.000000245 0.000000037 25 6 0.000000620 -0.000000409 0.000000089 26 6 0.000000967 -0.000000490 0.000000074 27 6 0.000001029 -0.000000638 0.000000140 28 6 0.000000740 -0.000000714 0.000000236 29 6 0.000000390 -0.000000645 0.000000270 30 6 0.000000330 -0.000000500 0.000000217 31 6 0.000000797 -0.000000860 0.000000324 32 1 -0.000000961 0.000000984 -0.000000355 33 1 0.000000095 0.000000732 -0.000000451 34 1 -0.000000207 -0.000000009 0.000000049 35 1 -0.000001281 -0.000000202 0.000000404 36 1 -0.000000333 0.000000098 0.000000013 37 1 0.000001084 -0.000000297 -0.000000075 38 1 0.000001193 -0.000000437 -0.000000019 39 1 0.000001292 -0.000000694 0.000000110 40 1 0.000000169 -0.000000698 0.000000368 41 1 0.000000068 -0.000000441 0.000000242 42 1 -0.000000457 0.000000676 -0.000000288 43 1 -0.000000015 0.000000715 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001292 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000009 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 81 DE= -1.82D-11 DEPred=-3.31D-12 R= 5.49D+00 Trust test= 5.49D+00 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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= 0 Eigenvalues --- 0.00039 0.00230 0.00569 0.00612 0.01061 Eigenvalues --- 0.01289 0.01346 0.01519 0.01583 0.01794 Eigenvalues --- 0.01816 0.01832 0.01894 0.02021 0.02052 Eigenvalues --- 0.02062 0.02079 0.02123 0.02128 0.02165 Eigenvalues --- 0.02166 0.02170 0.02195 0.02200 0.02290 Eigenvalues --- 0.02366 0.02387 0.02453 0.02465 0.02525 Eigenvalues --- 0.02578 0.04019 0.04662 0.05390 0.05534 Eigenvalues --- 0.05748 0.06164 0.06521 0.07302 0.07324 Eigenvalues --- 0.08140 0.08336 0.09242 0.12654 0.13200 Eigenvalues --- 0.14900 0.15618 0.15837 0.15849 0.15969 Eigenvalues --- 0.15995 0.16005 0.16010 0.16015 0.16142 Eigenvalues --- 0.16280 0.16470 0.19219 0.21038 0.22025 Eigenvalues --- 0.22984 0.22997 0.23415 0.23602 0.23771 Eigenvalues --- 0.23943 0.24370 0.24686 0.24883 0.24934 Eigenvalues --- 0.25050 0.25338 0.25800 0.25973 0.26020 Eigenvalues --- 0.26998 0.30427 0.32434 0.33496 0.34339 Eigenvalues --- 0.34420 0.34899 0.35072 0.35267 0.35297 Eigenvalues --- 0.35318 0.35388 0.35416 0.35621 0.35786 Eigenvalues --- 0.35974 0.36008 0.36385 0.37411 0.40134 Eigenvalues --- 0.40694 0.41222 0.41587 0.42114 0.42359 Eigenvalues --- 0.43325 0.43767 0.44938 0.45027 0.45482 Eigenvalues --- 0.45874 0.46514 0.46719 0.46892 0.48552 Eigenvalues --- 0.49261 0.51356 0.51894 0.52258 0.53137 Eigenvalues --- 0.53923 0.54076 0.54534 0.56483 0.57266 Eigenvalues --- 0.60216 0.66490 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.66052094D-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: 0.52520 0.47480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 -0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 -0.00000 0.00000 0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 0.00000 2.66789 R7 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 -0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 0.00000 -0.00000 0.00000 2.71807 R13 2.53339 0.00000 0.00000 -0.00000 0.00000 2.53339 R14 2.53372 -0.00000 -0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 -0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 -0.00000 0.00000 -0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 0.00000 2.78642 R23 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 -0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 -0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 -0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 -0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 -0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 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0.07750 D59 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D60 -0.05677 0.00000 -0.00000 0.00000 0.00000 -0.05677 D61 0.06503 0.00000 -0.00000 0.00000 -0.00000 0.06503 D62 -3.12984 0.00000 -0.00000 0.00000 -0.00000 -3.12984 D63 -3.10546 0.00000 -0.00000 -0.00000 -0.00000 -3.10546 D64 0.09118 0.00000 -0.00000 -0.00000 -0.00000 0.09118 D65 0.09010 -0.00000 0.00000 -0.00000 -0.00000 0.09010 D66 -2.99644 -0.00000 0.00000 -0.00000 -0.00000 -2.99644 D67 -0.03922 0.00000 -0.00000 0.00000 0.00000 -0.03922 D68 3.04468 0.00000 -0.00000 0.00000 0.00000 3.04468 D69 3.04017 -0.00000 0.00000 0.00000 0.00000 3.04017 D70 -0.04410 -0.00000 0.00000 -0.00000 0.00000 -0.04410 D71 0.07166 0.00000 0.00000 -0.00000 0.00000 0.07166 D72 -3.13024 0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D73 -3.07123 0.00000 0.00000 0.00000 0.00000 -3.07123 D74 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01006 D75 0.00763 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13342 -0.00000 -0.00000 -0.00000 -0.00000 3.13342 D77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.505960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184299 5.327270 7.763834 2 9 0 -0.091047 7.405838 1.286570 3 9 0 2.995530 10.136961 4.854865 4 8 0 2.694559 5.903337 5.077581 5 1 0 1.744056 5.734021 5.026044 6 7 0 4.827409 6.201757 1.542022 7 7 0 4.811176 8.212076 2.581781 8 7 0 4.680981 7.209806 3.479011 9 7 0 1.876911 7.709042 8.781206 10 7 0 -0.081248 9.166751 15.977936 11 6 0 4.898788 7.555543 1.439857 12 6 0 4.681045 6.023335 2.841299 13 6 0 4.408459 7.491511 4.862919 14 6 0 2.904470 7.296051 5.174689 15 6 0 2.055711 8.087000 4.125159 16 6 0 1.302612 7.385010 3.180510 17 6 0 0.628565 8.093662 2.194388 18 6 0 0.631414 9.492783 2.165033 19 6 0 1.414020 10.162235 3.082685 20 6 0 2.129844 9.476740 4.024081 21 6 0 2.547317 7.824947 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759429 5.486595 9.392354 24 6 0 1.643066 6.831173 9.767296 25 6 0 1.278258 7.310260 11.107853 26 6 0 1.209659 6.440071 12.204934 27 6 0 0.859422 6.913498 13.460346 28 6 0 0.573988 8.275062 13.633225 29 6 0 0.644016 9.155325 12.543760 30 6 0 0.994676 8.671408 11.293321 31 6 0 0.212728 8.767198 14.926257 32 1 0 5.026484 8.072739 0.498832 33 1 0 4.572978 5.083885 3.362222 34 1 0 1.278178 6.302153 3.151693 35 1 0 -0.021738 10.001312 1.456123 36 1 0 2.557253 8.902121 6.630345 37 1 0 1.596428 4.609768 10.005158 38 1 0 1.441201 5.386063 12.090983 39 1 0 0.809280 6.238517 14.308283 40 1 0 0.422360 10.208183 12.684351 41 1 0 1.051783 9.341841 10.442570 42 1 0 4.706669 8.519536 5.056605 43 1 0 4.980620 6.812668 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173046 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460453 4.139841 4.675923 7 N 6.486621 5.134139 3.488361 4.004917 4.639224 8 N 5.304438 5.255233 3.647185 2.864989 3.632738 9 N 2.608136 7.754634 4.749974 4.200709 4.244950 10 N 9.345898 14.796525 11.581476 11.712076 11.621502 11 C 7.233694 4.994433 4.684911 4.563053 5.111851 12 C 5.563236 5.205897 4.880300 2.993574 3.671882 13 C 4.248074 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100835 2.351538 3.639048 2.780602 2.515280 17 C 6.410301 1.347248 4.105573 4.168771 3.851039 18 C 7.149092 2.376759 3.638572 5.061978 4.853004 19 C 6.773726 3.617869 2.375381 4.874177 4.847128 20 C 5.586306 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683534 22 C 1.778811 6.748296 4.190139 2.862826 2.974286 23 C 1.690555 8.532964 6.613823 4.434569 4.373341 24 C 2.562912 8.675258 6.073662 4.894890 4.867588 25 C 3.991945 9.916739 7.073833 6.352127 6.299991 26 C 4.680985 11.037899 8.419017 7.300149 7.233294 27 C 6.059841 12.220745 9.434404 8.640538 8.562195 28 C 6.762568 12.395068 9.294630 9.128030 9.050387 29 C 6.314600 11.416013 8.100145 8.397856 8.332555 30 C 5.005572 10.144729 6.899637 7.013362 6.961938 31 C 8.186606 13.710822 10.538178 10.552612 10.467060 32 H 8.270179 5.220576 5.230756 5.577555 6.061319 33 H 5.013901 5.608291 5.499991 2.672530 3.345711 34 H 4.800344 2.563509 4.533856 2.423682 2.013209 35 H 8.154783 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148844 2.206637 3.379738 3.643066 37 H 2.425683 9.310175 7.683286 5.211548 5.106595 38 H 4.390885 11.097865 8.794793 7.143268 7.079982 39 H 6.749138 13.104893 10.456800 9.427220 9.342819 40 H 7.151170 11.748452 8.241791 9.030921 8.967422 41 H 4.957319 9.427964 5.969323 6.580664 6.544797 42 H 4.886921 6.202545 2.363209 3.300534 4.066585 43 H 3.892415 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533246 14.293501 13.517825 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451618 12 C 1.319613 2.207911 1.346993 6.781391 14.322421 13 C 3.587108 2.425899 1.438342 4.670014 12.104028 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231909 3.160735 2.842361 4.674783 12.092179 16 C 4.063118 3.654111 3.396053 5.639380 12.994760 17 C 4.651363 4.202181 4.342065 6.715093 13.843466 18 C 5.368927 4.391389 4.830892 6.964678 13.835118 19 C 5.450711 3.949011 4.421192 6.221380 13.019767 20 C 4.915586 3.296838 3.456066 5.081237 12.160579 21 C 5.696852 4.545129 3.752475 2.376732 9.923031 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817077 2.307937 7.765406 24 C 8.842587 7.973420 6.993913 1.340788 6.855672 25 C 10.263059 9.273008 8.353911 2.435302 5.386328 26 C 11.262442 10.426696 9.422542 3.711796 4.830815 27 C 12.581651 11.646709 10.692013 4.854125 3.507174 28 C 12.984120 11.836052 11.005009 5.055697 2.592704 29 C 12.135180 10.839556 10.111964 4.215279 3.509943 30 C 10.764612 9.521953 8.762909 2.831115 4.832038 31 C 14.388000 13.184839 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336721 33 H 2.151163 3.232863 2.131864 6.597395 14.053037 34 H 3.898482 4.056437 3.536954 5.833458 13.212361 35 H 6.161025 5.274991 5.830964 7.906719 14.545896 36 H 6.191656 4.684784 4.159934 2.551961 9.716438 37 H 9.197736 8.855380 7.672370 3.343985 7.697712 38 H 11.109111 10.477022 9.380206 4.067026 5.632039 39 H 13.383726 12.546750 11.541516 5.818149 3.486450 40 H 12.633583 11.194108 10.576597 4.857567 3.490832 41 H 10.165395 8.786433 8.136818 2.471235 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942299 43 H 4.007749 3.240816 2.081294 4.604671 11.872319 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369632 4.596449 4.665967 3.833813 2.400972 18 C 4.742284 5.375307 5.054676 4.364681 2.801239 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617190 4.730111 5.881601 24 C 8.970545 7.606008 5.668894 4.785321 5.794919 25 C 10.326594 9.031669 6.987861 6.152008 7.068647 26 C 11.434196 9.995091 8.077316 7.282131 8.289206 27 C 12.697277 11.320837 9.319094 8.542873 9.484404 28 C 12.957616 11.764516 9.603925 8.828162 9.624665 29 C 11.998294 10.965615 8.714048 7.929046 8.602735 30 C 10.657299 9.593659 7.375374 6.555653 7.269792 31 C 14.328652 13.173491 10.977355 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196449 3.428351 3.760523 2.779420 2.176666 35 H 5.494872 6.313413 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926784 6.531048 5.679835 6.846640 38 H 11.406491 9.821372 8.092122 7.322864 8.433684 39 H 13.566688 12.104899 10.185233 9.430309 10.424322 40 H 12.390059 11.512385 9.189346 8.428310 8.968111 41 H 9.951842 9.053361 6.769306 5.947124 6.518603 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027764 4.295603 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511502 7.738628 8.340031 7.860842 6.699016 24 C 6.618791 7.744161 8.118005 7.472112 6.341963 25 C 7.927732 8.971381 9.227992 8.517952 7.456451 26 C 9.074237 10.162828 10.509664 9.854527 8.774649 27 C 10.300183 11.329955 11.588304 10.888421 9.860390 28 C 10.515813 11.440405 11.532804 10.750859 9.808179 29 C 9.551870 10.403695 10.384220 9.545613 8.654244 30 C 8.219936 9.124605 9.172364 8.355416 7.401286 31 C 11.876905 12.756452 12.788691 11.985802 11.092170 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002935 5.097155 6.033869 5.987219 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904198 4.898648 3.934560 2.702865 37 H 7.373203 8.607114 9.286692 8.876024 7.729504 38 H 9.132991 10.292427 10.772436 10.196175 9.070985 39 H 11.197551 12.256454 12.573002 11.906944 10.862540 40 H 9.953297 10.702945 10.545688 9.652849 8.857245 41 H 7.525265 8.352819 8.289579 7.414322 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017361 4.726796 3.020260 2.506568 1.401971 27 C 7.216053 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470856 5.547499 4.963374 3.756133 2.422470 30 C 5.105432 4.162891 3.787025 2.477020 1.402691 31 C 8.790546 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285581 6.666388 7.256885 8.706705 34 H 3.894499 4.639289 6.312098 6.646744 8.019773 35 H 6.067700 7.171104 9.302632 9.049693 10.103842 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934251 38 H 6.195707 4.838892 2.719186 2.743832 2.166940 39 H 8.151406 6.875378 5.063055 4.654782 3.407539 40 H 6.956495 6.192483 5.909178 4.626395 3.408206 41 H 4.477774 3.773644 4.057911 2.666283 2.149701 42 H 2.690727 3.866106 6.056705 5.867439 7.059316 43 H 2.820215 3.519235 5.223522 5.417534 6.738205 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420410 13.664153 13.870037 12.863060 11.538409 33 H 9.557443 10.913757 11.474713 10.784898 9.411531 34 H 9.054551 10.335252 10.688815 9.836345 8.484095 35 H 11.390158 12.426278 12.313271 11.139776 9.978587 36 H 6.241293 7.313423 7.305263 6.220375 4.923233 37 H 2.887666 4.217662 5.257626 5.292795 4.303300 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225075 9.381019 9.523509 8.542065 7.259379 43 H 7.701656 8.964485 9.365191 8.597042 7.273622 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076920 4.921631 3.519121 0.000000 35 H 13.528582 5.488201 6.994692 4.271828 0.000000 36 H 8.621900 6.661864 5.415044 4.527349 5.884895 37 H 6.589087 10.683056 7.294740 7.066501 10.235878 38 H 4.580394 12.427809 9.278502 8.987586 11.685074 39 H 2.670579 14.555071 11.632491 11.166620 13.417422 40 H 2.673300 13.200188 11.418763 10.337362 11.238910 41 H 4.597573 10.783636 8.981110 7.902396 9.074336 42 H 10.847436 4.590774 3.833081 4.505556 6.125109 43 H 10.742805 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589901 2.231007 0.000000 39 H 8.312696 4.667902 2.458134 0.000000 40 H 6.550920 6.316547 4.964169 4.306403 0.000000 41 H 4.122239 4.783356 4.303150 4.963180 2.484411 42 H 2.691285 7.031932 8.364473 10.294961 8.910069 43 H 3.393562 6.049978 7.616044 9.762995 9.160926 41 42 43 41 H 0.000000 42 H 6.560716 0.000000 43 H 6.801600 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465310255 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016991006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000011 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 967 562. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3318 2654. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000634 -0.000000032 -0.000000150 2 9 -0.000000701 -0.000000207 0.000000296 3 9 -0.000000935 0.000000222 -0.000000059 4 8 0.000000138 0.000000201 -0.000000163 5 1 0.000000177 0.000000013 -0.000000039 6 7 -0.000000395 0.000000896 -0.000000424 7 7 -0.000000720 0.000000836 -0.000000311 8 7 -0.000000374 0.000000729 -0.000000347 9 7 0.000000212 -0.000000149 0.000000074 10 7 0.000000833 -0.000000966 0.000000425 11 6 -0.000000720 0.000000892 -0.000000385 12 6 -0.000000184 0.000000795 -0.000000410 13 6 -0.000000230 0.000000611 -0.000000314 14 6 -0.000000163 0.000000214 -0.000000100 15 6 -0.000000486 0.000000240 0.000000030 16 6 -0.000000463 -0.000000027 0.000000093 17 6 -0.000000766 -0.000000170 0.000000197 18 6 -0.000001039 -0.000000023 0.000000317 19 6 -0.000001031 -0.000000099 0.000000324 20 6 -0.000000756 0.000000272 0.000000130 21 6 -0.000000107 0.000000130 -0.000000038 22 6 0.000000218 -0.000000061 -0.000000074 23 6 0.000000802 -0.000000202 -0.000000043 24 6 0.000000537 -0.000000277 0.000000082 25 6 0.000000625 -0.000000396 0.000000068 26 6 0.000000954 -0.000000489 0.000000095 27 6 0.000000998 -0.000000553 0.000000163 28 6 0.000000725 -0.000000686 0.000000289 29 6 0.000000395 -0.000000696 0.000000339 30 6 0.000000329 -0.000000485 0.000000250 31 6 0.000000848 -0.000000932 0.000000140 32 1 -0.000000962 0.000000984 -0.000000351 33 1 0.000000097 0.000000733 -0.000000451 34 1 -0.000000206 -0.000000015 0.000000048 35 1 -0.000001289 -0.000000206 0.000000399 36 1 -0.000000334 0.000000110 0.000000013 37 1 0.000001083 -0.000000309 -0.000000069 38 1 0.000001179 -0.000000453 -0.000000027 39 1 0.000001280 -0.000000695 0.000000086 40 1 0.000000192 -0.000000713 0.000000359 41 1 0.000000085 -0.000000436 0.000000239 42 1 -0.000000459 0.000000682 -0.000000287 43 1 -0.000000018 0.000000715 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 RMS 0.000000517 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 0.000000025 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 82 DE= -1.09D-11 DEPred=-1.51D-12 R= 7.25D+00 Trust test= 7.25D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00024 0.00293 0.00568 0.00619 0.01066 Eigenvalues --- 0.01298 0.01353 0.01528 0.01585 0.01795 Eigenvalues --- 0.01827 0.01837 0.01902 0.02022 0.02054 Eigenvalues --- 0.02062 0.02083 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02171 0.02195 0.02200 0.02291 Eigenvalues --- 0.02368 0.02387 0.02453 0.02465 0.02523 Eigenvalues --- 0.02577 0.04024 0.04666 0.05400 0.05535 Eigenvalues --- 0.05750 0.06185 0.06530 0.07314 0.07333 Eigenvalues --- 0.08146 0.08336 0.09260 0.12657 0.13198 Eigenvalues --- 0.14909 0.15645 0.15836 0.15859 0.15970 Eigenvalues --- 0.15993 0.16005 0.16010 0.16015 0.16144 Eigenvalues --- 0.16281 0.16476 0.19219 0.21106 0.22026 Eigenvalues --- 0.22989 0.22997 0.23411 0.23626 0.23771 Eigenvalues --- 0.23949 0.24392 0.24707 0.24871 0.24936 Eigenvalues --- 0.25050 0.25343 0.25805 0.25978 0.26028 Eigenvalues --- 0.27018 0.30454 0.32488 0.33497 0.34337 Eigenvalues --- 0.34443 0.34901 0.35077 0.35267 0.35299 Eigenvalues --- 0.35318 0.35388 0.35414 0.35625 0.35792 Eigenvalues --- 0.35979 0.36008 0.36432 0.37439 0.40112 Eigenvalues --- 0.40692 0.41214 0.41593 0.42130 0.42358 Eigenvalues --- 0.43318 0.43776 0.44942 0.45130 0.45488 Eigenvalues --- 0.45880 0.46518 0.46737 0.46903 0.48554 Eigenvalues --- 0.49261 0.51367 0.51905 0.52259 0.53108 Eigenvalues --- 0.53903 0.54062 0.54481 0.56479 0.57260 Eigenvalues --- 0.60249 0.66614 1.26196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-7.04129613D-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: 0.37328 0.62672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 -0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 0.00000 -0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 -0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 -0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 -0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 -0.00000 0.00000 -0.00000 2.49371 R9 2.55394 0.00000 -0.00000 0.00000 0.00000 2.55394 R10 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 -0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 -0.00000 0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 -0.00000 0.00000 -0.00000 2.92596 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 0.00000 -0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 -0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 -0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 -0.00000 0.00000 -0.00000 2.60667 R29 2.05951 0.00000 -0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.01040 D95 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 -0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D101 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D106 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.844669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184301 5.327270 7.763834 2 9 0 -0.091048 7.405834 1.286572 3 9 0 2.995528 10.136962 4.854864 4 8 0 2.694562 5.903337 5.077581 5 1 0 1.744059 5.734019 5.026045 6 7 0 4.827410 6.201759 1.542021 7 7 0 4.811174 8.212078 2.581781 8 7 0 4.680982 7.209808 3.479010 9 7 0 1.876912 7.709042 8.781206 10 7 0 -0.081248 9.166752 15.977936 11 6 0 4.898786 7.555546 1.439856 12 6 0 4.681047 6.023337 2.841299 13 6 0 4.408460 7.491513 4.862919 14 6 0 2.904472 7.296052 5.174689 15 6 0 2.055711 8.086999 4.125160 16 6 0 1.302612 7.385008 3.180511 17 6 0 0.628564 8.093659 2.194389 18 6 0 0.631411 9.492780 2.165034 19 6 0 1.414017 10.162233 3.082685 20 6 0 2.129842 9.476739 4.024081 21 6 0 2.547318 7.824947 6.503932 22 6 0 2.193391 7.100949 7.629116 23 6 0 1.759430 5.486595 9.392354 24 6 0 1.643066 6.831173 9.767296 25 6 0 1.278258 7.310260 11.107853 26 6 0 1.209650 6.440069 12.204932 27 6 0 0.859413 6.913496 13.460344 28 6 0 0.573988 8.275062 13.633224 29 6 0 0.644024 9.155327 12.543762 30 6 0 0.994684 8.671409 11.293323 31 6 0 0.212727 8.767198 14.926257 32 1 0 5.026482 8.072741 0.498831 33 1 0 4.572982 5.083887 3.362222 34 1 0 1.278179 6.302151 3.151694 35 1 0 -0.021742 10.001308 1.456125 36 1 0 2.557254 8.902121 6.630345 37 1 0 1.596430 4.609767 10.005158 38 1 0 1.441184 5.386059 12.090980 39 1 0 0.809264 6.238515 14.308279 40 1 0 0.422375 10.208186 12.684353 41 1 0 1.051798 9.341844 10.442573 42 1 0 4.706669 8.519539 5.056605 43 1 0 4.980622 6.812671 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173044 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802632 4.488456 4.580543 0.966840 0.000000 6 N 6.816283 5.070136 5.460452 4.139841 4.675923 7 N 6.486621 5.134139 3.488360 4.004916 4.639224 8 N 5.304439 5.255234 3.647184 2.864989 3.632738 9 N 2.608136 7.754633 4.749974 4.200709 4.244950 10 N 9.345898 14.796523 11.581476 11.712076 11.621502 11 C 7.233695 4.994433 4.684910 4.563052 5.111850 12 C 5.563236 5.205898 4.880300 2.993574 3.671882 13 C 4.248075 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909445 2.860306 1.411788 1.951563 15 C 4.568653 3.623553 2.370247 2.466499 2.538747 16 C 5.100834 2.351538 3.639048 2.780602 2.515280 17 C 6.410300 1.347248 4.105573 4.168771 3.851039 18 C 7.149091 2.376759 3.638572 5.061978 4.853004 19 C 6.773726 3.617869 2.375381 4.874177 4.847128 20 C 5.586306 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683534 22 C 1.778811 6.748295 4.190139 2.862826 2.974286 23 C 1.690555 8.532962 6.613823 4.434569 4.373341 24 C 2.562913 8.675256 6.073663 4.894890 4.867588 25 C 3.991945 9.916737 7.073834 6.352127 6.299991 26 C 4.680985 11.037894 8.419019 7.300149 7.233293 27 C 6.059841 12.220740 9.434405 8.640538 8.562194 28 C 6.762569 12.395066 9.294629 9.128031 9.050387 29 C 6.314601 11.416014 8.100143 8.397856 8.332556 30 C 5.005572 10.144730 6.899636 7.013362 6.961939 31 C 8.186606 13.710820 10.538177 10.552612 10.467060 32 H 8.270179 5.220576 5.230755 5.577555 6.061318 33 H 5.013903 5.608292 5.499991 2.672530 3.345711 34 H 4.800342 2.563509 4.533856 2.423682 2.013208 35 H 8.154781 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148844 2.206638 3.379739 3.643066 37 H 2.425683 9.310173 7.683286 5.211548 5.106595 38 H 4.390885 11.097858 8.794795 7.143269 7.079980 39 H 6.749138 13.104886 10.456801 9.427220 9.342817 40 H 7.151170 11.748455 8.241789 9.030921 8.967424 41 H 4.957319 9.427968 5.969321 6.580664 6.544800 42 H 4.886922 6.202546 2.363209 3.300534 4.066585 43 H 3.892416 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533246 14.293501 13.517825 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451618 12 C 1.319613 2.207911 1.346993 6.781392 14.322421 13 C 3.587108 2.425899 1.438342 4.670014 12.104029 14 C 4.253404 3.346310 2.457387 3.772718 11.363282 15 C 4.231909 3.160734 2.842361 4.674782 12.092178 16 C 4.063118 3.654111 3.396053 5.639379 12.994759 17 C 4.651363 4.202181 4.342066 6.715092 13.843465 18 C 5.368927 4.391389 4.830892 6.964677 13.835116 19 C 5.450711 3.949011 4.421192 6.221379 13.019765 20 C 4.915586 3.296838 3.456065 5.081237 12.160578 21 C 5.696852 4.545128 3.752475 2.376732 9.923031 22 C 6.693230 5.793357 4.839766 1.340615 8.896309 23 C 8.458823 7.945144 6.817078 2.307937 7.765407 24 C 8.842588 7.973421 6.993914 1.340788 6.855672 25 C 10.263059 9.273008 8.353912 2.435302 5.386328 26 C 11.262444 10.426698 9.422545 3.711796 4.830815 27 C 12.581653 11.646711 10.692016 4.854125 3.507174 28 C 12.984120 11.836052 11.005009 5.055697 2.592704 29 C 12.135179 10.839554 10.111962 4.215279 3.509943 30 C 10.764611 9.521951 8.762907 2.831114 4.832038 31 C 14.388000 13.184839 12.386695 6.453747 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336721 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898483 4.056437 3.536954 5.833458 13.212360 35 H 6.161025 5.274991 5.830964 7.906717 14.545893 36 H 6.191656 4.684783 4.159934 2.551961 9.716438 37 H 9.197737 8.855380 7.672371 3.343985 7.697713 38 H 11.109114 10.477026 9.380211 4.067027 5.632039 39 H 13.383729 12.546753 11.541520 5.818149 3.486450 40 H 12.633580 11.194105 10.576593 4.857567 3.490832 41 H 10.165392 8.786429 8.136815 2.471233 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942299 43 H 4.007749 3.240816 2.081294 4.604672 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533855 2.559416 1.397250 17 C 4.369632 4.596449 4.665967 3.833813 2.400972 18 C 4.742284 5.375307 5.054676 4.364682 2.801239 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246911 4.453494 3.136379 2.584443 1.395381 21 C 5.589888 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796496 7.193070 5.617191 4.730111 5.881600 24 C 8.970546 7.606008 5.668895 4.785321 5.794918 25 C 10.326594 9.031669 6.987862 6.152008 7.068646 26 C 11.434198 9.995093 8.077319 7.282132 8.289205 27 C 12.697279 11.320839 9.319096 8.542874 9.484403 28 C 12.957616 11.764517 9.603926 8.828162 9.624665 29 C 11.998292 10.965614 8.714046 7.929045 8.602735 30 C 10.657297 9.593658 7.375373 6.555652 7.269792 31 C 14.328652 13.173491 10.977355 10.222663 10.978295 32 H 1.081353 3.131539 4.445789 5.193248 4.687850 33 H 3.148132 1.079632 2.841799 3.310987 3.992169 34 H 4.196449 3.428352 3.760523 2.779420 2.176666 35 H 5.494872 6.313413 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922426 2.195211 2.681776 37 H 9.640932 7.926785 6.531049 5.679835 6.846639 38 H 11.406495 9.821376 8.092127 7.322865 8.433683 39 H 13.566690 12.104902 10.185237 9.430310 10.424320 40 H 12.390056 11.512383 9.189343 8.428308 8.968111 41 H 9.951839 9.053359 6.769302 5.947123 6.518603 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545796 5.741987 6.165779 5.536146 4.317950 23 C 6.511501 7.738626 8.340030 7.860840 6.699015 24 C 6.618789 7.744159 8.118004 7.472111 6.341963 25 C 7.927731 8.971379 9.227990 8.517951 7.456450 26 C 9.074234 10.162824 10.509660 9.854525 8.774648 27 C 10.300180 11.329952 11.588301 10.888419 9.860389 28 C 10.515812 11.440404 11.532802 10.750858 9.808178 29 C 9.551870 10.403696 10.384220 9.545612 8.654243 30 C 8.219937 9.124606 9.172365 8.355415 7.401285 31 C 11.876904 12.756450 12.788689 11.985800 11.092169 32 H 4.640214 4.713495 4.910131 4.908378 4.773795 33 H 4.002936 5.097155 6.033869 5.987219 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400647 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904198 4.898648 3.934560 2.702865 37 H 7.373201 8.607112 9.286691 8.876023 7.729504 38 H 9.132987 10.292422 10.772432 10.196173 9.070985 39 H 11.197547 12.256449 12.572998 11.906941 10.862539 40 H 9.953299 10.702947 10.545690 9.652849 8.857244 41 H 7.525268 8.352822 8.289581 7.414323 6.509794 42 H 4.049011 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224287 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017362 4.726796 3.020260 2.506568 1.401971 27 C 7.216053 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212083 4.262997 2.793625 29 C 6.470856 5.547499 4.963375 3.756133 2.422470 30 C 5.105432 4.162890 3.787025 2.477020 1.402691 31 C 8.790546 7.742589 6.616550 5.692885 4.223534 32 H 6.501453 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285582 6.666389 7.256886 8.706706 34 H 3.894499 4.639289 6.312097 6.646743 8.019772 35 H 6.067699 7.171103 9.302631 9.049691 10.103840 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934251 38 H 6.195708 4.838893 2.719186 2.743832 2.166940 39 H 8.151407 6.875378 5.063055 4.654782 3.407539 40 H 6.956494 6.192483 5.909179 4.626395 3.408206 41 H 4.477772 3.773643 4.057912 2.666283 2.149701 42 H 2.690727 3.866106 6.056706 5.867440 7.059317 43 H 2.820215 3.519236 5.223524 5.417535 6.738207 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794165 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420412 13.664155 13.870037 12.863059 11.538408 33 H 9.557445 10.913759 11.474713 10.784897 9.411530 34 H 9.054548 10.335249 10.688814 9.836346 8.484095 35 H 11.390154 12.426274 12.313268 11.139776 9.978588 36 H 6.241294 7.313424 7.305263 6.220374 4.923232 37 H 2.887665 4.217662 5.257627 5.292796 4.303302 38 H 1.085140 2.132294 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225079 9.381023 9.523509 8.542062 7.259377 43 H 7.701660 8.964490 9.365192 8.597041 7.273619 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076919 4.921630 3.519122 0.000000 35 H 13.528579 5.488200 6.994692 4.271828 0.000000 36 H 8.621900 6.661863 5.415044 4.527349 5.884895 37 H 6.589088 10.683057 7.294742 7.066500 10.235876 38 H 4.580393 12.427813 9.278506 8.987582 11.685068 39 H 2.670579 14.555074 11.632494 11.166617 13.417416 40 H 2.673299 13.200184 11.418761 10.337364 11.238912 41 H 4.597573 10.783633 8.981108 7.902398 9.074339 42 H 10.847437 4.590774 3.833081 4.505556 6.125109 43 H 10.742805 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589903 2.231005 0.000000 39 H 8.312697 4.667901 2.458134 0.000000 40 H 6.550918 6.316548 4.964168 4.306403 0.000000 41 H 4.122236 4.783357 4.303150 4.963180 2.484411 42 H 2.691285 7.031933 8.364479 10.294966 8.910064 43 H 3.393562 6.049980 7.616052 9.763001 9.160922 41 42 43 41 H 0.000000 42 H 6.560710 0.000000 43 H 6.801595 1.784663 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): 0.3397142 0.0578700 0.0550343 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 2815.7465633635 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017314405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000007 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2859 2715. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3194 1055. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.83D-09 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000621 -0.000000044 -0.000000103 2 9 -0.000000701 -0.000000214 0.000000293 3 9 -0.000000803 0.000000334 0.000000068 4 8 0.000000141 0.000000226 -0.000000155 5 1 0.000000165 -0.000000004 -0.000000042 6 7 -0.000000397 0.000000879 -0.000000430 7 7 -0.000000713 0.000000821 -0.000000323 8 7 -0.000000369 0.000000759 -0.000000364 9 7 0.000000227 -0.000000156 0.000000026 10 7 0.000000854 -0.000000992 0.000000356 11 6 -0.000000719 0.000000915 -0.000000353 12 6 -0.000000186 0.000000778 -0.000000412 13 6 -0.000000260 0.000000616 -0.000000296 14 6 -0.000000160 0.000000285 -0.000000129 15 6 -0.000000491 0.000000052 0.000000039 16 6 -0.000000436 0.000000022 0.000000114 17 6 -0.000000724 -0.000000056 0.000000246 18 6 -0.000001066 -0.000000130 0.000000310 19 6 -0.000001137 0.000000067 0.000000166 20 6 -0.000000841 0.000000084 0.000000089 21 6 -0.000000107 0.000000097 -0.000000041 22 6 0.000000200 -0.000000018 -0.000000012 23 6 0.000000807 -0.000000248 -0.000000064 24 6 0.000000556 -0.000000262 0.000000004 25 6 0.000000618 -0.000000434 0.000000121 26 6 0.000000967 -0.000000504 0.000000058 27 6 0.000001033 -0.000000680 0.000000125 28 6 0.000000741 -0.000000724 0.000000232 29 6 0.000000391 -0.000000608 0.000000261 30 6 0.000000342 -0.000000493 0.000000188 31 6 0.000000770 -0.000000824 0.000000416 32 1 -0.000000959 0.000000984 -0.000000357 33 1 0.000000096 0.000000730 -0.000000451 34 1 -0.000000208 0.000000005 0.000000052 35 1 -0.000001256 -0.000000217 0.000000430 36 1 -0.000000334 0.000000103 0.000000017 37 1 0.000001088 -0.000000283 -0.000000085 38 1 0.000001191 -0.000000425 -0.000000017 39 1 0.000001292 -0.000000695 0.000000120 40 1 0.000000165 -0.000000686 0.000000372 41 1 0.000000067 -0.000000436 0.000000236 42 1 -0.000000456 0.000000667 -0.000000291 43 1 -0.000000007 0.000000710 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001292 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000013 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 83 DE= 1.27D-11 DEPred=-1.84D-12 R=-6.90D+00 Trust test=-6.90D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00036 0.00233 0.00570 0.00612 0.01060 Eigenvalues --- 0.01283 0.01351 0.01516 0.01583 0.01794 Eigenvalues --- 0.01815 0.01832 0.01889 0.02021 0.02051 Eigenvalues --- 0.02062 0.02078 0.02123 0.02128 0.02164 Eigenvalues --- 0.02166 0.02170 0.02195 0.02200 0.02290 Eigenvalues --- 0.02366 0.02388 0.02454 0.02464 0.02525 Eigenvalues --- 0.02579 0.04020 0.04662 0.05391 0.05534 Eigenvalues --- 0.05749 0.06142 0.06521 0.07311 0.07326 Eigenvalues --- 0.08141 0.08336 0.09233 0.12653 0.13197 Eigenvalues --- 0.14904 0.15605 0.15832 0.15849 0.15970 Eigenvalues --- 0.15994 0.16005 0.16010 0.16015 0.16140 Eigenvalues --- 0.16281 0.16473 0.19258 0.20978 0.22025 Eigenvalues --- 0.22982 0.22995 0.23411 0.23604 0.23772 Eigenvalues --- 0.23943 0.24367 0.24679 0.24886 0.24940 Eigenvalues --- 0.25052 0.25342 0.25798 0.25970 0.26025 Eigenvalues --- 0.27000 0.30441 0.32416 0.33495 0.34340 Eigenvalues --- 0.34411 0.34903 0.35068 0.35267 0.35298 Eigenvalues --- 0.35317 0.35388 0.35414 0.35623 0.35791 Eigenvalues --- 0.35979 0.36010 0.36394 0.37378 0.40142 Eigenvalues --- 0.40673 0.41208 0.41606 0.42126 0.42358 Eigenvalues --- 0.43298 0.43796 0.44936 0.45066 0.45489 Eigenvalues --- 0.45887 0.46515 0.46711 0.46894 0.48550 Eigenvalues --- 0.49269 0.51357 0.51910 0.52261 0.53124 Eigenvalues --- 0.53950 0.54077 0.54556 0.56493 0.57254 Eigenvalues --- 0.60208 0.66470 1.26209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.56055703D-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: 0.70723 0.29277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 -0.00000 -0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 -0.00000 -0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 -0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 -0.00000 0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 0.00000 -0.00000 0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 -0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 -0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 -0.00000 -0.00000 0.00000 -0.00000 2.61539 R32 2.04962 -0.00000 -0.00000 0.00000 -0.00000 2.04962 R33 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 -0.00000 -0.00000 0.00000 0.00000 2.04486 R35 2.77713 0.00000 -0.00000 0.00000 0.00000 2.77713 R36 2.64934 0.00000 -0.00000 0.00000 -0.00000 2.64934 R37 2.65070 0.00000 -0.00000 0.00000 0.00000 2.65070 R38 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65013 0.00000 0.00000 0.00000 0.00000 2.65013 R43 2.70214 0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 0.00000 0.00000 0.00000 0.00000 2.61898 R45 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 0.00000 -0.00000 0.00000 0.00000 1.55106 A2 1.89927 0.00000 -0.00000 0.00000 0.00000 1.89927 A3 1.78693 -0.00000 -0.00000 0.00000 0.00000 1.78693 A4 1.78426 -0.00000 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0.00000 0.07750 D59 3.13810 -0.00000 0.00000 0.00000 0.00000 3.13810 D60 -0.05677 -0.00000 0.00000 -0.00000 -0.00000 -0.05677 D61 0.06503 -0.00000 -0.00000 -0.00000 -0.00000 0.06503 D62 -3.12984 -0.00000 -0.00000 -0.00000 -0.00000 -3.12984 D63 -3.10546 0.00000 -0.00000 0.00000 0.00000 -3.10546 D64 0.09118 -0.00000 -0.00000 -0.00000 -0.00000 0.09118 D65 0.09010 0.00000 -0.00000 0.00000 0.00000 0.09010 D66 -2.99644 -0.00000 -0.00000 -0.00000 -0.00000 -2.99644 D67 -0.03922 -0.00000 0.00000 -0.00000 -0.00000 -0.03922 D68 3.04468 0.00000 0.00000 0.00000 0.00000 3.04468 D69 3.04017 0.00000 0.00000 -0.00000 0.00000 3.04017 D70 -0.04410 0.00000 0.00000 0.00000 0.00000 -0.04410 D71 0.07166 0.00000 -0.00000 -0.00000 -0.00000 0.07166 D72 -3.13024 0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D73 -3.07123 0.00000 0.00000 -0.00000 0.00000 -3.07123 D74 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D75 0.00763 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13342 -0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.485221D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184301 5.327270 7.763834 2 9 0 -0.091048 7.405835 1.286571 3 9 0 2.995529 10.136962 4.854864 4 8 0 2.694561 5.903337 5.077581 5 1 0 1.744058 5.734020 5.026044 6 7 0 4.827410 6.201758 1.542021 7 7 0 4.811175 8.212077 2.581781 8 7 0 4.680981 7.209808 3.479011 9 7 0 1.876911 7.709042 8.781206 10 7 0 -0.081248 9.166751 15.977936 11 6 0 4.898787 7.555545 1.439856 12 6 0 4.681047 6.023336 2.841299 13 6 0 4.408460 7.491512 4.862919 14 6 0 2.904471 7.296052 5.174689 15 6 0 2.055711 8.086999 4.125159 16 6 0 1.302612 7.385009 3.180511 17 6 0 0.628564 8.093660 2.194389 18 6 0 0.631412 9.492781 2.165034 19 6 0 1.414018 10.162233 3.082685 20 6 0 2.129842 9.476739 4.024081 21 6 0 2.547317 7.824947 6.503932 22 6 0 2.193391 7.100949 7.629116 23 6 0 1.759429 5.486595 9.392354 24 6 0 1.643066 6.831173 9.767296 25 6 0 1.278258 7.310260 11.107853 26 6 0 1.209652 6.440070 12.204933 27 6 0 0.859416 6.913497 13.460344 28 6 0 0.573988 8.275062 13.633225 29 6 0 0.644022 9.155326 12.543761 30 6 0 0.994682 8.671409 11.293323 31 6 0 0.212728 8.767198 14.926257 32 1 0 5.026483 8.072740 0.498831 33 1 0 4.572981 5.083886 3.362222 34 1 0 1.278179 6.302152 3.151693 35 1 0 -0.021741 10.001309 1.456124 36 1 0 2.557253 8.902121 6.630345 37 1 0 1.596430 4.609767 10.005158 38 1 0 1.441189 5.386060 12.090981 39 1 0 0.809269 6.238516 14.308280 40 1 0 0.422371 10.208185 12.684352 41 1 0 1.051794 9.341843 10.442572 42 1 0 4.706669 8.519538 5.056605 43 1 0 4.980622 6.812670 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173045 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488456 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460453 4.139841 4.675923 7 N 6.486621 5.134139 3.488361 4.004916 4.639224 8 N 5.304439 5.255234 3.647184 2.864989 3.632738 9 N 2.608136 7.754634 4.749974 4.200709 4.244950 10 N 9.345898 14.796524 11.581476 11.712076 11.621502 11 C 7.233695 4.994433 4.684910 4.563053 5.111851 12 C 5.563236 5.205897 4.880300 2.993574 3.671882 13 C 4.248074 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568653 3.623553 2.370247 2.466499 2.538747 16 C 5.100835 2.351538 3.639048 2.780602 2.515280 17 C 6.410300 1.347248 4.105573 4.168771 3.851039 18 C 7.149092 2.376759 3.638572 5.061978 4.853004 19 C 6.773726 3.617869 2.375381 4.874177 4.847128 20 C 5.586306 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683534 22 C 1.778811 6.748295 4.190139 2.862826 2.974286 23 C 1.690555 8.532963 6.613823 4.434569 4.373341 24 C 2.562913 8.675257 6.073663 4.894890 4.867588 25 C 3.991945 9.916738 7.073834 6.352127 6.299991 26 C 4.680985 11.037896 8.419018 7.300149 7.233293 27 C 6.059841 12.220742 9.434405 8.640538 8.562194 28 C 6.762569 12.395067 9.294629 9.128031 9.050387 29 C 6.314601 11.416014 8.100144 8.397856 8.332556 30 C 5.005572 10.144730 6.899636 7.013362 6.961939 31 C 8.186606 13.710821 10.538177 10.552612 10.467060 32 H 8.270179 5.220576 5.230756 5.577555 6.061319 33 H 5.013902 5.608292 5.499991 2.672530 3.345711 34 H 4.800343 2.563509 4.533856 2.423682 2.013209 35 H 8.154782 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148844 2.206638 3.379739 3.643066 37 H 2.425683 9.310174 7.683286 5.211548 5.106595 38 H 4.390885 11.097860 8.794794 7.143269 7.079981 39 H 6.749138 13.104889 10.456801 9.427220 9.342818 40 H 7.151170 11.748454 8.241790 9.030921 8.967424 41 H 4.957319 9.427967 5.969321 6.580664 6.544799 42 H 4.886922 6.202546 2.363209 3.300534 4.066585 43 H 3.892416 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533246 14.293501 13.517825 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451618 12 C 1.319613 2.207911 1.346993 6.781392 14.322421 13 C 3.587108 2.425899 1.438342 4.670014 12.104028 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231909 3.160735 2.842361 4.674782 12.092178 16 C 4.063118 3.654111 3.396053 5.639380 12.994759 17 C 4.651363 4.202181 4.342065 6.715092 13.843466 18 C 5.368927 4.391389 4.830892 6.964677 13.835117 19 C 5.450711 3.949011 4.421192 6.221379 13.019766 20 C 4.915586 3.296838 3.456066 5.081237 12.160579 21 C 5.696852 4.545128 3.752475 2.376732 9.923031 22 C 6.693230 5.793357 4.839766 1.340615 8.896309 23 C 8.458823 7.945143 6.817078 2.307937 7.765407 24 C 8.842587 7.973421 6.993913 1.340788 6.855672 25 C 10.263059 9.273008 8.353912 2.435302 5.386328 26 C 11.262444 10.426698 9.422544 3.711796 4.830815 27 C 12.581652 11.646710 10.692015 4.854125 3.507174 28 C 12.984120 11.836052 11.005009 5.055697 2.592704 29 C 12.135179 10.839554 10.111962 4.215279 3.509943 30 C 10.764611 9.521952 8.762908 2.831114 4.832038 31 C 14.388000 13.184839 12.386695 6.453747 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336721 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898482 4.056437 3.536954 5.833458 13.212361 35 H 6.161025 5.274991 5.830964 7.906718 14.545895 36 H 6.191656 4.684783 4.159934 2.551961 9.716438 37 H 9.197736 8.855380 7.672371 3.343985 7.697713 38 H 11.109113 10.477025 9.380210 4.067027 5.632039 39 H 13.383728 12.546752 11.541518 5.818149 3.486450 40 H 12.633581 11.194106 10.576594 4.857567 3.490832 41 H 10.165393 8.786430 8.136816 2.471234 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942299 43 H 4.007749 3.240816 2.081294 4.604672 11.872319 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369632 4.596449 4.665967 3.833813 2.400972 18 C 4.742284 5.375307 5.054676 4.364682 2.801239 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796496 7.193070 5.617191 4.730111 5.881600 24 C 8.970546 7.606008 5.668895 4.785321 5.794919 25 C 10.326594 9.031669 6.987862 6.152008 7.068646 26 C 11.434197 9.995093 8.077318 7.282132 8.289206 27 C 12.697279 11.320838 9.319095 8.542873 9.484404 28 C 12.957616 11.764517 9.603925 8.828162 9.624665 29 C 11.998293 10.965615 8.714046 7.929045 8.602735 30 C 10.657298 9.593658 7.375373 6.555653 7.269792 31 C 14.328652 13.173491 10.977355 10.222663 10.978295 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992169 34 H 4.196449 3.428352 3.760523 2.779420 2.176666 35 H 5.494872 6.313413 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922426 2.195211 2.681776 37 H 9.640932 7.926785 6.531048 5.679835 6.846639 38 H 11.406494 9.821375 8.092126 7.322865 8.433683 39 H 13.566690 12.104901 10.185236 9.430310 10.424321 40 H 12.390056 11.512384 9.189344 8.428309 8.968111 41 H 9.951840 9.053360 6.769303 5.947123 6.518603 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545796 5.741987 6.165779 5.536146 4.317950 23 C 6.511501 7.738627 8.340030 7.860841 6.699016 24 C 6.618790 7.744160 8.118004 7.472111 6.341963 25 C 7.927732 8.971380 9.227991 8.517952 7.456450 26 C 9.074235 10.162825 10.509661 9.854525 8.774648 27 C 10.300181 11.329953 11.588302 10.888420 9.860389 28 C 10.515813 11.440405 11.532803 10.750858 9.808178 29 C 9.551870 10.403696 10.384220 9.545613 8.654243 30 C 8.219937 9.124606 9.172365 8.355416 7.401285 31 C 11.876904 12.756451 12.788690 11.985801 11.092170 32 H 4.640214 4.713495 4.910132 4.908379 4.773795 33 H 4.002936 5.097155 6.033869 5.987219 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904198 4.898648 3.934560 2.702865 37 H 7.373202 8.607113 9.286691 8.876023 7.729504 38 H 9.132988 10.292424 10.772433 10.196174 9.070985 39 H 11.197548 12.256451 12.572999 11.906942 10.862540 40 H 9.953299 10.702947 10.545690 9.652849 8.857244 41 H 7.525267 8.352821 8.289581 7.414323 6.509794 42 H 4.049010 5.000459 5.090786 4.175687 2.936388 43 H 4.385797 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017361 4.726796 3.020260 2.506568 1.401971 27 C 7.216053 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212083 4.262997 2.793625 29 C 6.470856 5.547499 4.963375 3.756133 2.422470 30 C 5.105432 4.162891 3.787025 2.477020 1.402691 31 C 8.790546 7.742589 6.616550 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285582 6.666388 7.256885 8.706706 34 H 3.894499 4.639289 6.312098 6.646744 8.019773 35 H 6.067700 7.171103 9.302631 9.049692 10.103841 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934251 38 H 6.195708 4.838893 2.719186 2.743832 2.166940 39 H 8.151406 6.875378 5.063055 4.654782 3.407539 40 H 6.956494 6.192483 5.909179 4.626395 3.408206 41 H 4.477773 3.773644 4.057911 2.666283 2.149701 42 H 2.690727 3.866106 6.056705 5.867440 7.059317 43 H 2.820215 3.519235 5.223523 5.417535 6.738206 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794165 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420411 13.664154 13.870037 12.863059 11.538408 33 H 9.557444 10.913758 11.474713 10.784897 9.411530 34 H 9.054549 10.335250 10.688815 9.836346 8.484095 35 H 11.390155 12.426276 12.313269 11.139777 9.978588 36 H 6.241294 7.313424 7.305263 6.220374 4.923232 37 H 2.887665 4.217662 5.257627 5.292796 4.303301 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225078 9.381021 9.523509 8.542063 7.259377 43 H 7.701659 8.964488 9.365192 8.597041 7.273620 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076920 4.921630 3.519121 0.000000 35 H 13.528580 5.488201 6.994692 4.271828 0.000000 36 H 8.621900 6.661864 5.415044 4.527349 5.884895 37 H 6.589088 10.683057 7.294741 7.066500 10.235877 38 H 4.580393 12.427812 9.278505 8.987583 11.685070 39 H 2.670579 14.555073 11.632493 11.166618 13.417418 40 H 2.673300 13.200185 11.418762 10.337364 11.238912 41 H 4.597573 10.783634 8.981109 7.902398 9.074339 42 H 10.847436 4.590774 3.833081 4.505556 6.125109 43 H 10.742805 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589903 2.231006 0.000000 39 H 8.312697 4.667901 2.458134 0.000000 40 H 6.550918 6.316548 4.964168 4.306403 0.000000 41 H 4.122237 4.783357 4.303150 4.963180 2.484411 42 H 2.691285 7.031933 8.364477 10.294964 8.910066 43 H 3.393562 6.049979 7.616049 9.762999 9.160923 41 42 43 41 H 0.000000 42 H 6.560712 0.000000 43 H 6.801596 1.784663 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): 0.3397143 0.0578700 0.0550343 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 2815.7465411850 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017092623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3309 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1727 547. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 -0.000000036 -0.000000098 2 9 -0.000000716 -0.000000228 0.000000286 3 9 -0.000000848 0.000000299 0.000000017 4 8 0.000000138 0.000000215 -0.000000160 5 1 0.000000173 0.000000003 -0.000000043 6 7 -0.000000404 0.000000888 -0.000000425 7 7 -0.000000727 0.000000831 -0.000000314 8 7 -0.000000361 0.000000746 -0.000000348 9 7 0.000000224 -0.000000201 0.000000053 10 7 0.000000842 -0.000000982 0.000000368 11 6 -0.000000734 0.000000897 -0.000000372 12 6 -0.000000167 0.000000785 -0.000000419 13 6 -0.000000244 0.000000624 -0.000000304 14 6 -0.000000170 0.000000254 -0.000000094 15 6 -0.000000456 0.000000107 0.000000061 16 6 -0.000000445 -0.000000013 0.000000108 17 6 -0.000000759 -0.000000126 0.000000214 18 6 -0.000001088 -0.000000135 0.000000277 19 6 -0.000001081 0.000000160 0.000000244 20 6 -0.000000785 0.000000104 0.000000129 21 6 -0.000000113 0.000000102 -0.000000018 22 6 0.000000212 -0.000000018 -0.000000029 23 6 0.000000806 -0.000000209 -0.000000073 24 6 0.000000546 -0.000000248 0.000000013 25 6 0.000000622 -0.000000422 0.000000099 26 6 0.000000923 -0.000000495 0.000000028 27 6 0.000000982 -0.000000686 0.000000120 28 6 0.000000743 -0.000000717 0.000000225 29 6 0.000000445 -0.000000610 0.000000256 30 6 0.000000391 -0.000000509 0.000000213 31 6 0.000000783 -0.000000840 0.000000390 32 1 -0.000000966 0.000000986 -0.000000355 33 1 0.000000101 0.000000732 -0.000000451 34 1 -0.000000207 -0.000000005 0.000000050 35 1 -0.000001279 -0.000000202 0.000000411 36 1 -0.000000333 0.000000094 0.000000013 37 1 0.000001088 -0.000000276 -0.000000092 38 1 0.000001156 -0.000000433 -0.000000019 39 1 0.000001257 -0.000000700 0.000000113 40 1 0.000000197 -0.000000685 0.000000380 41 1 0.000000098 -0.000000434 0.000000254 42 1 -0.000000458 0.000000671 -0.000000290 43 1 -0.000000010 0.000000713 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000515 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 0.000000051 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 84 Trust test= 0.00D+00 RLast= 4.69D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00005 0.00431 0.00569 0.00669 0.01069 Eigenvalues --- 0.01300 0.01407 0.01559 0.01611 0.01795 Eigenvalues --- 0.01830 0.01878 0.02003 0.02027 0.02061 Eigenvalues --- 0.02063 0.02086 0.02123 0.02130 0.02166 Eigenvalues --- 0.02167 0.02190 0.02197 0.02212 0.02319 Eigenvalues --- 0.02371 0.02417 0.02460 0.02514 0.02568 Eigenvalues --- 0.02579 0.04023 0.04693 0.05443 0.05544 Eigenvalues --- 0.05752 0.06184 0.06536 0.07332 0.07454 Eigenvalues --- 0.08176 0.08336 0.09346 0.12755 0.13205 Eigenvalues --- 0.15013 0.15753 0.15835 0.15873 0.15977 Eigenvalues --- 0.16004 0.16005 0.16015 0.16023 0.16144 Eigenvalues --- 0.16281 0.16482 0.19475 0.21213 0.22027 Eigenvalues --- 0.22988 0.22996 0.23453 0.23771 0.23876 Eigenvalues --- 0.23976 0.24533 0.24764 0.24908 0.24991 Eigenvalues --- 0.25053 0.25375 0.25846 0.26008 0.26175 Eigenvalues --- 0.27030 0.30641 0.32550 0.33586 0.34344 Eigenvalues --- 0.34452 0.34909 0.35096 0.35269 0.35298 Eigenvalues --- 0.35317 0.35388 0.35418 0.35631 0.35799 Eigenvalues --- 0.35988 0.36017 0.36544 0.38645 0.40078 Eigenvalues --- 0.40967 0.41273 0.41643 0.42120 0.42359 Eigenvalues --- 0.43662 0.44095 0.44951 0.45431 0.45766 Eigenvalues --- 0.46107 0.46555 0.46837 0.47156 0.48648 Eigenvalues --- 0.49309 0.51338 0.51923 0.52269 0.53345 Eigenvalues --- 0.53965 0.54117 0.55070 0.56491 0.57969 Eigenvalues --- 0.60391 0.66680 1.26360 Eigenvalue 1 is 4.75D-05 Eigenvector: D81 D82 D79 D80 D49 1 -0.50749 -0.50681 -0.47157 -0.47089 0.05128 D86 D84 D77 D47 D4 1 -0.04965 -0.04896 -0.04810 0.04670 0.04281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-8.05984221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09623 0.90377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 -0.00000 0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 0.00000 0.00000 2.58796 R5 1.82706 -0.00000 -0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 -0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 -0.00000 0.00000 -0.00000 2.49371 R9 2.55394 0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 -0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 -0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 -0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 0.00000 -0.00000 0.00000 0.00000 2.04346 R17 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 -0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 0.00000 -0.00000 0.00000 2.95638 R22 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 -0.00000 0.00000 0.00000 2.58315 R31 2.61539 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.01040 D95 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 -0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D102 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D104 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13860 -0.00000 -0.00000 0.00000 0.00000 -3.13860 D106 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 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=-2.392727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184301 5.327270 7.763834 2 9 0 -0.091049 7.405834 1.286573 3 9 0 2.995529 10.136962 4.854864 4 8 0 2.694562 5.903337 5.077581 5 1 0 1.744059 5.734019 5.026045 6 7 0 4.827410 6.201759 1.542021 7 7 0 4.811174 8.212078 2.581780 8 7 0 4.680982 7.209808 3.479010 9 7 0 1.876912 7.709042 8.781206 10 7 0 -0.081249 9.166752 15.977936 11 6 0 4.898786 7.555546 1.439855 12 6 0 4.681047 6.023337 2.841299 13 6 0 4.408460 7.491513 4.862918 14 6 0 2.904472 7.296052 5.174689 15 6 0 2.055711 8.086999 4.125160 16 6 0 1.302612 7.385008 3.180512 17 6 0 0.628564 8.093659 2.194390 18 6 0 0.631410 9.492780 2.165035 19 6 0 1.414017 10.162233 3.082686 20 6 0 2.129842 9.476739 4.024081 21 6 0 2.547318 7.824947 6.503932 22 6 0 2.193392 7.100949 7.629116 23 6 0 1.759430 5.486595 9.392354 24 6 0 1.643066 6.831173 9.767296 25 6 0 1.278258 7.310260 11.107852 26 6 0 1.209649 6.440069 12.204932 27 6 0 0.859413 6.913496 13.460344 28 6 0 0.573988 8.275062 13.633224 29 6 0 0.644024 9.155327 12.543761 30 6 0 0.994684 8.671409 11.293323 31 6 0 0.212727 8.767199 14.926257 32 1 0 5.026481 8.072741 0.498831 33 1 0 4.572982 5.083887 3.362221 34 1 0 1.278179 6.302151 3.151694 35 1 0 -0.021743 10.001308 1.456126 36 1 0 2.557254 8.902121 6.630345 37 1 0 1.596430 4.609767 10.005158 38 1 0 1.441184 5.386060 12.090980 39 1 0 0.809263 6.238515 14.308279 40 1 0 0.422375 10.208186 12.684353 41 1 0 1.051798 9.341844 10.442573 42 1 0 4.706669 8.519539 5.056604 43 1 0 4.980623 6.812671 5.499970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173044 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802632 4.488456 4.580543 0.966840 0.000000 6 N 6.816283 5.070137 5.460453 4.139841 4.675923 7 N 6.486622 5.134139 3.488360 4.004916 4.639224 8 N 5.304440 5.255234 3.647184 2.864989 3.632737 9 N 2.608136 7.754633 4.749974 4.200709 4.244950 10 N 9.345898 14.796522 11.581476 11.712076 11.621502 11 C 7.233695 4.994433 4.684910 4.563052 5.111850 12 C 5.563237 5.205898 4.880300 2.993574 3.671882 13 C 4.248075 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568653 3.623553 2.370247 2.466499 2.538746 16 C 5.100834 2.351538 3.639048 2.780602 2.515280 17 C 6.410299 1.347248 4.105573 4.168771 3.851039 18 C 7.149091 2.376759 3.638572 5.061978 4.853004 19 C 6.773725 3.617869 2.375381 4.874177 4.847128 20 C 5.586306 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683534 22 C 1.778811 6.748294 4.190139 2.862826 2.974286 23 C 1.690555 8.532961 6.613823 4.434569 4.373341 24 C 2.562913 8.675255 6.073662 4.894890 4.867588 25 C 3.991945 9.916737 7.073833 6.352127 6.299991 26 C 4.680985 11.037893 8.419018 7.300149 7.233293 27 C 6.059841 12.220739 9.434405 8.640538 8.562194 28 C 6.762569 12.395065 9.294629 9.128031 9.050387 29 C 6.314601 11.416013 8.100143 8.397856 8.332556 30 C 5.005572 10.144729 6.899635 7.013362 6.961939 31 C 8.186606 13.710819 10.538177 10.552612 10.467061 32 H 8.270180 5.220577 5.230756 5.577555 6.061318 33 H 5.013903 5.608292 5.499991 2.672530 3.345711 34 H 4.800342 2.563509 4.533856 2.423682 2.013208 35 H 8.154781 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148844 2.206638 3.379739 3.643066 37 H 2.425683 9.310172 7.683286 5.211548 5.106595 38 H 4.390885 11.097857 8.794795 7.143269 7.079980 39 H 6.749138 13.104886 10.456801 9.427220 9.342818 40 H 7.151170 11.748454 8.241789 9.030921 8.967425 41 H 4.957319 9.427967 5.969320 6.580664 6.544800 42 H 4.886923 6.202546 2.363209 3.300534 4.066585 43 H 3.892417 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877196 6.018747 0.000000 10 N 15.533247 14.293501 13.517825 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451618 12 C 1.319613 2.207911 1.346993 6.781392 14.322421 13 C 3.587108 2.425899 1.438342 4.670014 12.104029 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231909 3.160735 2.842362 4.674782 12.092177 16 C 4.063118 3.654111 3.396053 5.639379 12.994758 17 C 4.651363 4.202181 4.342066 6.715091 13.843464 18 C 5.368927 4.391389 4.830892 6.964676 13.835115 19 C 5.450711 3.949011 4.421193 6.221378 13.019765 20 C 4.915586 3.296838 3.456066 5.081236 12.160578 21 C 5.696852 4.545128 3.752475 2.376732 9.923031 22 C 6.693230 5.793358 4.839766 1.340615 8.896309 23 C 8.458823 7.945144 6.817079 2.307937 7.765407 24 C 8.842588 7.973421 6.993914 1.340788 6.855672 25 C 10.263059 9.273008 8.353912 2.435302 5.386328 26 C 11.262445 10.426699 9.422545 3.711796 4.830815 27 C 12.581653 11.646711 10.692016 4.854125 3.507174 28 C 12.984121 11.836052 11.005009 5.055697 2.592704 29 C 12.135179 10.839554 10.111962 4.215279 3.509944 30 C 10.764611 9.521951 8.762908 2.831114 4.832038 31 C 14.388000 13.184839 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336721 33 H 2.151163 3.232863 2.131864 6.597395 14.053039 34 H 3.898483 4.056437 3.536954 5.833457 13.212360 35 H 6.161025 5.274991 5.830965 7.906717 14.545892 36 H 6.191656 4.684783 4.159934 2.551961 9.716438 37 H 9.197737 8.855381 7.672371 3.343985 7.697713 38 H 11.109114 10.477027 9.380211 4.067027 5.632039 39 H 13.383729 12.546753 11.541520 5.818149 3.486450 40 H 12.633581 11.194105 10.576594 4.857567 3.490832 41 H 10.165393 8.786429 8.136815 2.471233 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942300 43 H 4.007749 3.240816 2.081294 4.604672 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533855 2.559416 1.397250 17 C 4.369633 4.596450 4.665967 3.833813 2.400972 18 C 4.742284 5.375307 5.054676 4.364682 2.801239 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565238 2.562794 3.642658 23 C 8.796496 7.193070 5.617192 4.730111 5.881599 24 C 8.970546 7.606009 5.668895 4.785321 5.794918 25 C 10.326595 9.031670 6.987862 6.152008 7.068646 26 C 11.434198 9.995094 8.077319 7.282132 8.289205 27 C 12.697279 11.320839 9.319097 8.542874 9.484403 28 C 12.957617 11.764517 9.603926 8.828162 9.624664 29 C 11.998293 10.965614 8.714046 7.929045 8.602734 30 C 10.657297 9.593658 7.375373 6.555652 7.269792 31 C 14.328652 13.173492 10.977355 10.222663 10.978295 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992169 34 H 4.196449 3.428352 3.760523 2.779420 2.176666 35 H 5.494872 6.313414 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922426 2.195211 2.681776 37 H 9.640932 7.926785 6.531049 5.679835 6.846639 38 H 11.406495 9.821376 8.092128 7.322865 8.433683 39 H 13.566691 12.104902 10.185238 9.430310 10.424320 40 H 12.390056 11.512383 9.189343 8.428308 8.968111 41 H 9.951839 9.053359 6.769302 5.947122 6.518603 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545796 5.741986 6.165778 5.536146 4.317950 23 C 6.511500 7.738625 8.340029 7.860840 6.699015 24 C 6.618789 7.744159 8.118003 7.472111 6.341962 25 C 7.927731 8.971379 9.227990 8.517951 7.456450 26 C 9.074233 10.162823 10.509659 9.854524 8.774648 27 C 10.300179 11.329951 11.588300 10.888419 9.860388 28 C 10.515811 11.440403 11.532801 10.750857 9.808177 29 C 9.551869 10.403695 10.384219 9.545612 8.654242 30 C 8.219936 9.124605 9.172364 8.355415 7.401285 31 C 11.876903 12.756450 12.788688 11.985800 11.092169 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002936 5.097156 6.033869 5.987220 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904198 4.898648 3.934560 2.702865 37 H 7.373201 8.607111 9.286690 8.876022 7.729503 38 H 9.132986 10.292421 10.772431 10.196172 9.070985 39 H 11.197547 12.256448 12.572997 11.906941 10.862539 40 H 9.953298 10.702946 10.545689 9.652848 8.857244 41 H 7.525267 8.352821 8.289580 7.414323 6.509794 42 H 4.049010 5.000459 5.090786 4.175687 2.936388 43 H 4.385798 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017362 4.726796 3.020260 2.506568 1.401971 27 C 7.216053 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212083 4.262998 2.793626 29 C 6.470856 5.547499 4.963375 3.756133 2.422470 30 C 5.105432 4.162890 3.787025 2.477020 1.402691 31 C 8.790546 7.742589 6.616550 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285582 6.666389 7.256886 8.706707 34 H 3.894499 4.639288 6.312096 6.646743 8.019772 35 H 6.067699 7.171103 9.302630 9.049690 10.103839 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934251 38 H 6.195708 4.838893 2.719186 2.743832 2.166940 39 H 8.151407 6.875378 5.063055 4.654783 3.407539 40 H 6.956494 6.192483 5.909179 4.626395 3.408206 41 H 4.477772 3.773643 4.057912 2.666283 2.149701 42 H 2.690727 3.866106 6.056706 5.867441 7.059317 43 H 2.820215 3.519236 5.223525 5.417536 6.738207 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420412 13.664155 13.870037 12.863059 11.538408 33 H 9.557446 10.913759 11.474714 10.784897 9.411530 34 H 9.054547 10.335248 10.688814 9.836345 8.484095 35 H 11.390153 12.426273 12.313267 11.139775 9.978587 36 H 6.241294 7.313424 7.305263 6.220374 4.923232 37 H 2.887665 4.217662 5.257627 5.292796 4.303301 38 H 1.085140 2.132294 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225079 9.381023 9.523510 8.542063 7.259377 43 H 7.701661 8.964490 9.365193 8.597041 7.273620 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895950 4.163883 0.000000 34 H 12.076919 4.921631 3.519122 0.000000 35 H 13.528578 5.488201 6.994693 4.271827 0.000000 36 H 8.621900 6.661864 5.415044 4.527349 5.884895 37 H 6.589088 10.683057 7.294742 7.066499 10.235875 38 H 4.580394 12.427813 9.278507 8.987581 11.685067 39 H 2.670579 14.555074 11.632494 11.166616 13.417415 40 H 2.673300 13.200185 11.418762 10.337364 11.238911 41 H 4.597573 10.783633 8.981108 7.902398 9.074338 42 H 10.847437 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589903 2.231005 0.000000 39 H 8.312697 4.667901 2.458134 0.000000 40 H 6.550918 6.316548 4.964168 4.306403 0.000000 41 H 4.122236 4.783357 4.303150 4.963180 2.484411 42 H 2.691285 7.031934 8.364480 10.294966 8.910065 43 H 3.393562 6.049981 7.616052 9.763002 9.160922 41 42 43 41 H 0.000000 42 H 6.560711 0.000000 43 H 6.801595 1.784663 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): 0.3397142 0.0578700 0.0550343 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 2815.7465523729 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017204516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1755 1254. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2321 24. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 1 cycles NFock= 1 Conv=0.80D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000655 -0.000000060 -0.000000231 2 9 -0.000000677 -0.000000187 0.000000310 3 9 -0.000000865 0.000000273 0.000000009 4 8 0.000000173 0.000000220 -0.000000166 5 1 0.000000138 0.000000004 -0.000000032 6 7 -0.000000386 0.000000879 -0.000000437 7 7 -0.000000709 0.000000819 -0.000000329 8 7 -0.000000379 0.000000764 -0.000000374 9 7 0.000000198 -0.000000019 0.000000032 10 7 0.000000855 -0.000000986 0.000000392 11 6 -0.000000701 0.000000928 -0.000000341 12 6 -0.000000204 0.000000778 -0.000000408 13 6 -0.000000277 0.000000599 -0.000000306 14 6 -0.000000118 0.000000261 -0.000000207 15 6 -0.000000552 0.000000208 -0.000000022 16 6 -0.000000475 0.000000004 0.000000090 17 6 -0.000000689 0.000000010 0.000000263 18 6 -0.000000921 0.000000138 0.000000440 19 6 -0.000001140 -0.000000624 0.000000203 20 6 -0.000000906 0.000000397 -0.000000011 21 6 -0.000000079 0.000000137 -0.000000138 22 6 0.000000182 -0.000000100 0.000000002 23 6 0.000000799 -0.000000245 0.000000033 24 6 0.000000549 -0.000000353 0.000000115 25 6 0.000000616 -0.000000409 0.000000115 26 6 0.000001001 -0.000000489 0.000000118 27 6 0.000001068 -0.000000602 0.000000151 28 6 0.000000739 -0.000000714 0.000000245 29 6 0.000000340 -0.000000658 0.000000309 30 6 0.000000277 -0.000000476 0.000000207 31 6 0.000000797 -0.000000865 0.000000291 32 1 -0.000000955 0.000000977 -0.000000351 33 1 0.000000090 0.000000724 -0.000000448 34 1 -0.000000207 -0.000000009 0.000000053 35 1 -0.000001245 -0.000000251 0.000000447 36 1 -0.000000340 0.000000160 0.000000034 37 1 0.000001078 -0.000000342 -0.000000043 38 1 0.000001220 -0.000000454 -0.000000025 39 1 0.000001316 -0.000000692 0.000000115 40 1 0.000000148 -0.000000700 0.000000361 41 1 0.000000047 -0.000000431 0.000000213 42 1 -0.000000455 0.000000686 -0.000000279 43 1 -0.000000006 0.000000700 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001316 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000073 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 85 DE= 5.46D-12 DEPred=-2.39D-12 R=-2.28D+00 Trust test=-2.28D+00 RLast= 4.63D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00032 0.00116 0.00572 0.00616 0.01016 Eigenvalues --- 0.01139 0.01327 0.01472 0.01583 0.01764 Eigenvalues --- 0.01796 0.01832 0.01908 0.02021 0.02058 Eigenvalues --- 0.02062 0.02095 0.02123 0.02130 0.02160 Eigenvalues --- 0.02167 0.02171 0.02196 0.02203 0.02295 Eigenvalues --- 0.02356 0.02387 0.02452 0.02461 0.02545 Eigenvalues --- 0.02596 0.03993 0.04646 0.05373 0.05527 Eigenvalues --- 0.05738 0.05907 0.06554 0.07199 0.07324 Eigenvalues --- 0.08110 0.08336 0.09116 0.12541 0.13192 Eigenvalues --- 0.14583 0.15417 0.15839 0.15854 0.15972 Eigenvalues --- 0.16001 0.16006 0.16011 0.16017 0.16133 Eigenvalues --- 0.16284 0.16465 0.19157 0.20535 0.22033 Eigenvalues --- 0.22961 0.23010 0.23216 0.23524 0.23774 Eigenvalues --- 0.23946 0.24248 0.24663 0.24884 0.24962 Eigenvalues --- 0.25056 0.25336 0.25756 0.25935 0.26052 Eigenvalues --- 0.27011 0.30384 0.32301 0.33451 0.34305 Eigenvalues --- 0.34370 0.34908 0.35017 0.35270 0.35290 Eigenvalues --- 0.35318 0.35388 0.35411 0.35577 0.35748 Eigenvalues --- 0.35897 0.36016 0.36056 0.36919 0.40143 Eigenvalues --- 0.40621 0.41207 0.41651 0.42134 0.42356 Eigenvalues --- 0.43103 0.43993 0.44769 0.44970 0.45490 Eigenvalues --- 0.45873 0.46512 0.46643 0.46891 0.48587 Eigenvalues --- 0.49337 0.51351 0.51851 0.52267 0.53085 Eigenvalues --- 0.54015 0.54104 0.55028 0.56507 0.57492 Eigenvalues --- 0.60185 0.66645 1.26252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.10292640D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49070 0.50930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 -0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 0.00000 -0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 -0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 -0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 -0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R21 2.95638 0.00000 -0.00000 0.00000 0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 -0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 -0.00000 -0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 0.00000 0.00000 0.00000 0.00000 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3.13810 -0.00000 -0.00000 0.00000 0.00000 3.13810 D60 -0.05677 -0.00000 -0.00000 0.00000 0.00000 -0.05677 D61 0.06503 0.00000 -0.00000 0.00000 0.00000 0.06503 D62 -3.12984 0.00000 -0.00000 0.00000 0.00000 -3.12983 D63 -3.10546 0.00000 0.00000 -0.00000 -0.00000 -3.10546 D64 0.09118 0.00000 0.00000 -0.00000 -0.00000 0.09118 D65 0.09010 -0.00000 -0.00000 -0.00000 -0.00000 0.09010 D66 -2.99644 -0.00000 0.00000 -0.00000 -0.00000 -2.99645 D67 -0.03922 0.00000 0.00000 0.00000 0.00000 -0.03922 D68 3.04468 0.00000 0.00000 0.00000 0.00000 3.04468 D69 3.04017 -0.00000 -0.00000 0.00000 0.00000 3.04017 D70 -0.04410 0.00000 -0.00000 0.00000 0.00000 -0.04410 D71 0.07166 0.00000 -0.00000 -0.00000 -0.00000 0.07165 D72 -3.13024 -0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D73 -3.07123 0.00000 0.00000 -0.00000 -0.00000 -3.07123 D74 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D75 0.00763 -0.00000 0.00000 -0.00000 0.00000 0.00763 D76 3.13342 0.00000 -0.00000 0.00000 0.00000 3.13342 D77 -3.11538 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.169245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184300 5.327271 7.763834 2 9 0 -0.091034 7.405833 1.286553 3 9 0 2.995516 10.136964 4.854865 4 8 0 2.694552 5.903339 5.077581 5 1 0 1.744049 5.734022 5.026045 6 7 0 4.827414 6.201757 1.542029 7 7 0 4.811175 8.212077 2.581786 8 7 0 4.680979 7.209809 3.479017 9 7 0 1.876903 7.709043 8.781206 10 7 0 -0.081235 9.166749 15.977943 11 6 0 4.898792 7.555544 1.439863 12 6 0 4.681046 6.023337 2.841306 13 6 0 4.408451 7.491515 4.862924 14 6 0 2.904462 7.296054 5.174688 15 6 0 2.055706 8.087001 4.125154 16 6 0 1.302614 7.385009 3.180501 17 6 0 0.628572 8.093658 2.194374 18 6 0 0.631419 9.492779 2.165018 19 6 0 1.414018 10.162232 3.082674 20 6 0 2.129837 9.476740 4.024075 21 6 0 2.547304 7.824949 6.503931 22 6 0 2.193382 7.100951 7.629115 23 6 0 1.759432 5.486595 9.392355 24 6 0 1.643064 6.831173 9.767297 25 6 0 1.278259 7.310259 11.107855 26 6 0 1.209653 6.440068 12.204934 27 6 0 0.859419 6.913494 13.460347 28 6 0 0.573995 8.275060 13.633229 29 6 0 0.644029 9.155325 12.543766 30 6 0 0.994685 8.671409 11.293327 31 6 0 0.212738 8.767196 14.926263 32 1 0 5.026491 8.072739 0.498838 33 1 0 4.572978 5.083887 3.362229 34 1 0 1.278182 6.302152 3.151685 35 1 0 -0.021728 10.001307 1.456103 36 1 0 2.557236 8.902123 6.630343 37 1 0 1.596438 4.609767 10.005160 38 1 0 1.441187 5.386058 12.090981 39 1 0 0.809272 6.238512 14.308282 40 1 0 0.422380 10.208185 12.684359 41 1 0 1.051798 9.341844 10.442577 42 1 0 4.706659 8.519541 5.056610 43 1 0 4.980611 6.812674 5.499979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173056 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250149 0.000000 5 H 2.802634 4.488461 4.580543 0.966840 0.000000 6 N 6.816277 5.070128 5.460457 4.139841 4.675926 7 N 6.486617 5.134133 3.488365 4.004916 4.639226 8 N 5.304433 5.255229 3.647188 2.864989 3.632740 9 N 2.608136 7.754646 4.749974 4.200709 4.244949 10 N 9.345898 14.796549 11.581476 11.712076 11.621503 11 C 7.233691 4.994425 4.684915 4.563052 5.111853 12 C 5.563230 5.205891 4.880304 2.993573 3.671885 13 C 4.248068 5.748316 2.999142 2.346451 3.196002 14 C 3.331428 4.909444 2.860306 1.411788 1.951563 15 C 4.568658 3.623553 2.370247 2.466499 2.538748 16 C 5.100842 2.351538 3.639048 2.780602 2.515284 17 C 6.410310 1.347248 4.105574 4.168771 3.851043 18 C 7.149101 2.376759 3.638572 5.061978 4.853007 19 C 6.773732 3.617868 2.375381 4.874176 4.847129 20 C 5.586310 4.088393 1.369492 3.768020 3.893677 21 C 2.820909 5.861529 2.875018 2.397653 2.683532 22 C 1.778812 6.748304 4.190139 2.862826 2.974285 23 C 1.690555 8.532979 6.613823 4.434569 4.373342 24 C 2.562913 8.675272 6.073662 4.894889 4.867588 25 C 3.991945 9.916757 7.073834 6.352127 6.299992 26 C 4.680985 11.037913 8.419019 7.300148 7.233293 27 C 6.059841 12.220762 9.434405 8.640538 8.562195 28 C 6.762569 12.395089 9.294629 9.128030 9.050388 29 C 6.314601 11.416037 8.100143 8.397856 8.332557 30 C 5.005573 10.144752 6.899635 7.013362 6.961940 31 C 8.186606 13.710845 10.538177 10.552612 10.467061 32 H 8.270176 5.220567 5.230761 5.577555 6.061322 33 H 5.013895 5.608286 5.499994 2.672530 3.345713 34 H 4.800350 2.563510 4.533856 2.423681 2.013213 35 H 8.154793 2.601929 4.546840 6.106277 5.837138 36 H 3.768746 6.148846 2.206637 3.379738 3.643064 37 H 2.425683 9.310191 7.683286 5.211547 5.106597 38 H 4.390885 11.097876 8.794795 7.143268 7.079981 39 H 6.749138 13.104908 10.456801 9.427220 9.342818 40 H 7.151171 11.748479 8.241789 9.030921 8.967425 41 H 4.957320 9.427989 5.969320 6.580664 6.544800 42 H 4.886916 6.202542 2.363212 3.300534 4.066585 43 H 3.892405 6.620149 3.925262 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961351 6.877194 6.018744 0.000000 10 N 15.533242 14.293498 13.517819 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451615 12 C 1.319613 2.207911 1.346993 6.781389 14.322415 13 C 3.587108 2.425898 1.438342 4.670010 12.104022 14 C 4.253404 3.346311 2.457388 3.772719 11.363282 15 C 4.231908 3.160734 2.842361 4.674788 12.092186 16 C 4.063113 3.654108 3.396050 5.639388 12.994774 17 C 4.651357 4.202176 4.342061 6.715103 13.843486 18 C 5.368921 4.391385 4.830889 6.964689 13.835139 19 C 5.450708 3.949009 4.421191 6.221388 13.019782 20 C 4.915587 3.296839 3.456066 5.081242 12.160587 21 C 5.696852 4.545129 3.752475 2.376732 9.923031 22 C 6.693227 5.793356 4.839763 1.340615 8.896309 23 C 8.458817 7.945139 6.817072 2.307937 7.765407 24 C 8.842584 7.973418 6.993909 1.340788 6.855672 25 C 10.263055 9.273005 8.353907 2.435302 5.386328 26 C 11.262439 10.426694 9.422539 3.711797 4.830815 27 C 12.581648 11.646707 10.692010 4.854125 3.507174 28 C 12.984116 11.836049 11.005003 5.055697 2.592704 29 C 12.135176 10.839551 10.111957 4.215278 3.509944 30 C 10.764608 9.521949 8.762903 2.831114 4.832038 31 C 14.387996 13.184835 12.386689 6.453747 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336719 33 H 2.151163 3.232863 2.131864 6.597391 14.053031 34 H 3.898476 4.056432 3.536950 5.833465 13.212374 35 H 6.161018 5.274985 5.830960 7.906732 14.545923 36 H 6.191658 4.684786 4.159936 2.551961 9.716438 37 H 9.197730 8.855374 7.672363 3.343985 7.697714 38 H 11.109108 10.477022 9.380205 4.067028 5.632039 39 H 13.383723 12.546748 11.541513 5.818150 3.486450 40 H 12.633578 11.194103 10.576589 4.857566 3.490832 41 H 10.165391 8.786428 8.136811 2.471233 5.652848 42 H 4.211767 2.496038 2.050575 4.747320 11.942291 43 H 4.007750 3.240816 2.081294 4.604664 11.872307 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946691 3.577623 2.536596 1.564450 0.000000 16 C 3.998924 3.658279 3.533852 2.559416 1.397250 17 C 4.369626 4.596444 4.665964 3.833813 2.400972 18 C 4.742278 5.375303 5.054674 4.364681 2.801239 19 C 4.651591 5.278465 4.389607 3.848756 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443137 22 C 6.769988 5.502076 3.565233 2.562794 3.642663 23 C 8.796491 7.193063 5.617184 4.730110 5.881606 24 C 8.970543 7.606003 5.668889 4.785320 5.794925 25 C 10.326592 9.031664 6.987856 6.152008 7.068653 26 C 11.434194 9.995087 8.077312 7.282132 8.289212 27 C 12.697275 11.320832 9.319089 8.542873 9.484411 28 C 12.957614 11.764511 9.603919 8.828162 9.624673 29 C 11.998291 10.965610 8.714040 7.929045 8.602743 30 C 10.657296 9.593654 7.375366 6.555652 7.269800 31 C 14.328649 13.173485 10.977348 10.222663 10.978303 32 H 1.081353 3.131539 4.445789 5.193248 4.687850 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196444 3.428346 3.760520 2.779419 2.176665 35 H 5.494864 6.313408 6.126335 5.450583 3.886404 36 H 5.851260 5.211025 2.922428 2.195212 2.681777 37 H 9.640927 7.926777 6.531041 5.679835 6.846646 38 H 11.406490 9.821369 8.092121 7.322865 8.433689 39 H 13.566686 12.104895 10.185230 9.430310 10.424327 40 H 12.390055 11.512379 9.189337 8.428309 8.968119 41 H 9.951839 9.053356 6.769296 5.947123 6.518611 42 H 3.747941 3.337553 1.087787 2.181463 2.842930 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781178 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576029 4.725042 5.027767 4.295606 3.008717 22 C 4.545803 5.741996 6.165788 5.536153 4.317954 23 C 6.511512 7.738640 8.340044 7.860850 6.699021 24 C 6.618800 7.744174 8.118019 7.472122 6.341969 25 C 7.927743 8.971396 9.228008 8.517964 7.456457 26 C 9.074246 10.162840 10.509678 9.854537 8.774655 27 C 10.300193 11.329970 11.588320 10.888433 9.860396 28 C 10.515826 11.440423 11.532823 10.750873 9.808186 29 C 9.551884 10.403715 10.384241 9.545628 8.654251 30 C 8.219950 9.124624 9.172384 8.355430 7.401293 31 C 11.876918 12.756471 12.788711 11.985816 11.092178 32 H 4.640210 4.713488 4.910125 4.908376 4.773796 33 H 4.002932 5.097151 6.033866 5.987217 5.069925 34 H 1.083516 2.132588 3.401752 3.863086 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972042 4.904200 4.898651 3.934562 2.702866 37 H 7.373213 8.607128 9.286706 8.876033 7.729510 38 H 9.132998 10.292437 10.772447 10.196184 9.070991 39 H 11.197560 12.256467 12.573017 11.906955 10.862547 40 H 9.953313 10.702968 10.545712 9.652866 8.857253 41 H 7.525281 8.352840 8.289601 7.414338 6.509802 42 H 4.049008 5.000456 5.090784 4.175685 2.936387 43 H 4.385796 5.613215 6.100853 5.457425 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429706 0.000000 24 C 3.529136 2.224287 1.400718 0.000000 25 C 4.803280 3.603178 2.549552 1.469592 0.000000 26 C 6.017362 4.726797 3.020259 2.506568 1.401971 27 C 7.216054 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212083 4.262998 2.793626 29 C 6.470856 5.547499 4.963375 3.756133 2.422470 30 C 5.105431 4.162890 3.787026 2.477020 1.402691 31 C 8.790546 7.742589 6.616550 5.692885 4.223534 32 H 6.501454 7.733805 9.821225 9.944516 11.277493 33 H 4.635414 5.285578 6.666381 7.256879 8.706700 34 H 3.894501 4.639295 6.312107 6.646753 8.019783 35 H 6.067704 7.171113 9.302648 9.049709 10.103862 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234591 2.934251 38 H 6.195709 4.838894 2.719185 2.743832 2.166940 39 H 8.151407 6.875379 5.063055 4.654783 3.407539 40 H 6.956494 6.192483 5.909179 4.626395 3.408206 41 H 4.477772 3.773643 4.057912 2.666283 2.149701 42 H 2.690727 3.866102 6.056698 5.867434 7.059310 43 H 2.820213 3.519228 5.223511 5.417524 6.738195 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794165 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420409 13.664152 13.870035 12.863058 11.538407 33 H 9.557437 10.913751 11.474706 10.784891 9.411524 34 H 9.054559 10.335261 10.688827 9.836358 8.484107 35 H 11.390176 12.426298 12.313295 11.139803 9.978612 36 H 6.241295 7.313424 7.305263 6.220374 4.923231 37 H 2.887665 4.217662 5.257627 5.292797 4.303302 38 H 1.085140 2.132294 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225072 9.381015 9.523502 8.542055 7.259370 43 H 7.701648 8.964477 9.365180 8.597029 7.273608 31 32 33 34 35 31 C 0.000000 32 H 15.225146 0.000000 33 H 12.895942 4.163883 0.000000 34 H 12.076932 4.921625 3.519116 0.000000 35 H 13.528607 5.488192 6.994688 4.271828 0.000000 36 H 8.621900 6.661866 5.415045 4.527350 5.884898 37 H 6.589089 10.683052 7.294732 7.066511 10.235895 38 H 4.580393 12.427809 9.278498 8.987592 11.685088 39 H 2.670579 14.555070 11.632485 11.166628 13.417440 40 H 2.673300 13.200185 11.418756 10.337377 11.238940 41 H 4.597573 10.783634 8.981104 7.902410 9.074363 42 H 10.847429 4.590774 3.833081 4.505553 6.125106 43 H 10.742793 5.157643 2.779360 4.413966 7.179395 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589904 2.231003 0.000000 39 H 8.312698 4.667901 2.458134 0.000000 40 H 6.550917 6.316549 4.964168 4.306403 0.000000 41 H 4.122235 4.783358 4.303150 4.963180 2.484411 42 H 2.691287 7.031925 8.364473 10.294958 8.910058 43 H 3.393563 6.049966 7.616040 9.762988 9.160910 41 42 43 41 H 0.000000 42 H 6.560704 0.000000 43 H 6.801584 1.784663 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): 0.3397148 0.0578699 0.0550342 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 2815.7464086582 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7015767253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3122 2962. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2298 377. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000607 -0.000000022 -0.000000040 2 9 -0.000000712 -0.000000236 0.000000271 3 9 -0.000000845 0.000000287 0.000000012 4 8 0.000000165 0.000000216 -0.000000158 5 1 0.000000139 -0.000000000 -0.000000054 6 7 -0.000000381 0.000000898 -0.000000461 7 7 -0.000000689 0.000000837 -0.000000301 8 7 -0.000000410 0.000000714 -0.000000398 9 7 0.000000233 -0.000000221 0.000000057 10 7 0.000000848 -0.000000990 0.000000356 11 6 -0.000000749 0.000000890 -0.000000370 12 6 -0.000000168 0.000000808 -0.000000363 13 6 -0.000000271 0.000000613 -0.000000249 14 6 -0.000000149 0.000000302 -0.000000160 15 6 -0.000000432 -0.000000037 0.000000147 16 6 -0.000000444 0.000000008 0.000000092 17 6 -0.000000752 -0.000000128 0.000000228 18 6 -0.000001091 -0.000000184 0.000000268 19 6 -0.000001088 0.000000275 0.000000232 20 6 -0.000000762 0.000000136 0.000000138 21 6 -0.000000125 0.000000074 -0.000000001 22 6 0.000000201 -0.000000014 0.000000002 23 6 0.000000811 -0.000000184 -0.000000133 24 6 0.000000550 -0.000000262 0.000000020 25 6 0.000000629 -0.000000412 0.000000083 26 6 0.000000978 -0.000000480 0.000000015 27 6 0.000001030 -0.000000661 0.000000129 28 6 0.000000750 -0.000000740 0.000000192 29 6 0.000000392 -0.000000612 0.000000260 30 6 0.000000347 -0.000000543 0.000000191 31 6 0.000000771 -0.000000824 0.000000422 32 1 -0.000000961 0.000000984 -0.000000363 33 1 0.000000087 0.000000730 -0.000000446 34 1 -0.000000221 -0.000000015 0.000000044 35 1 -0.000001304 -0.000000191 0.000000408 36 1 -0.000000323 0.000000099 0.000000015 37 1 0.000001087 -0.000000262 -0.000000107 38 1 0.000001182 -0.000000424 -0.000000011 39 1 0.000001285 -0.000000697 0.000000121 40 1 0.000000166 -0.000000690 0.000000375 41 1 0.000000066 -0.000000437 0.000000253 42 1 -0.000000447 0.000000679 -0.000000289 43 1 0.000000001 0.000000715 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001304 RMS 0.000000518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000028 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 86 DE= 1.46D-11 DEPred=-4.17D-12 R=-3.49D+00 Trust test=-3.49D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00019 0.00244 0.00559 0.00600 0.01020 Eigenvalues --- 0.01239 0.01309 0.01460 0.01584 0.01792 Eigenvalues --- 0.01803 0.01833 0.01852 0.02008 0.02056 Eigenvalues --- 0.02062 0.02098 0.02123 0.02129 0.02166 Eigenvalues --- 0.02168 0.02171 0.02196 0.02202 0.02280 Eigenvalues --- 0.02355 0.02393 0.02443 0.02458 0.02535 Eigenvalues --- 0.02579 0.03992 0.04650 0.05395 0.05481 Eigenvalues --- 0.05751 0.05967 0.06557 0.07188 0.07301 Eigenvalues --- 0.08140 0.08336 0.09155 0.12100 0.12971 Eigenvalues --- 0.14240 0.15543 0.15787 0.15878 0.15969 Eigenvalues --- 0.15985 0.16005 0.16009 0.16016 0.16139 Eigenvalues --- 0.16283 0.16482 0.18865 0.20957 0.22015 Eigenvalues --- 0.22394 0.22997 0.23102 0.23509 0.23768 Eigenvalues --- 0.23966 0.24276 0.24658 0.24783 0.24942 Eigenvalues --- 0.25051 0.25347 0.25575 0.25898 0.26047 Eigenvalues --- 0.27056 0.30354 0.32550 0.33178 0.34139 Eigenvalues --- 0.34485 0.34783 0.35007 0.35122 0.35296 Eigenvalues --- 0.35299 0.35341 0.35390 0.35517 0.35661 Eigenvalues --- 0.35833 0.35990 0.36061 0.36704 0.39737 Eigenvalues --- 0.40538 0.41184 0.41456 0.42124 0.42315 Eigenvalues --- 0.42357 0.43723 0.44900 0.44943 0.45472 Eigenvalues --- 0.45874 0.46513 0.46674 0.46909 0.48634 Eigenvalues --- 0.49256 0.51329 0.51634 0.52235 0.52800 Eigenvalues --- 0.53861 0.54018 0.54353 0.56466 0.57075 Eigenvalues --- 0.60262 0.66883 1.25953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-8.83559879D-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: 1.09258 -0.09258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 -0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 -0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 -0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 -0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 -0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 -0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 -0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R25 2.62459 0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 0.00000 -0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 -0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 -0.00000 0.00000 0.00000 2.05951 R30 2.58315 0.00000 -0.00000 0.00000 0.00000 2.58315 R31 2.61539 -0.00000 0.00000 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-0.01040 D95 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D98 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 0.00000 0.00000 0.00220 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 0.00000 -0.00000 0.00000 0.00000 -0.00155 D103 0.00132 0.00000 -0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13860 0.00000 -0.00000 0.00000 0.00000 -3.13860 D106 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.283661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184309 5.327268 7.763834 2 9 0 -0.091076 7.405831 1.286608 3 9 0 2.995545 10.136958 4.854862 4 8 0 2.694582 5.903334 5.077583 5 1 0 1.744080 5.734014 5.026048 6 7 0 4.827404 6.201763 1.542007 7 7 0 4.811170 8.212081 2.581768 8 7 0 4.680987 7.209811 3.478999 9 7 0 1.876927 7.709041 8.781206 10 7 0 -0.081273 9.166757 15.977924 11 6 0 4.898775 7.555550 1.439842 12 6 0 4.681052 6.023340 2.841286 13 6 0 4.408475 7.491513 4.862909 14 6 0 2.904490 7.296048 5.174690 15 6 0 2.055718 8.086996 4.125169 16 6 0 1.302608 7.385005 3.180530 17 6 0 0.628548 8.093656 2.194416 18 6 0 0.631395 9.492777 2.165061 19 6 0 1.414013 10.162230 3.082702 20 6 0 2.129849 9.476736 4.024089 21 6 0 2.547341 7.824944 6.503935 22 6 0 2.193408 7.100947 7.629117 23 6 0 1.759429 5.486595 9.392352 24 6 0 1.643071 6.831173 9.767294 25 6 0 1.278258 7.310261 11.107849 26 6 0 1.209632 6.440069 12.204927 27 6 0 0.859389 6.913497 13.460336 28 6 0 0.573976 8.275065 13.633217 29 6 0 0.644029 9.155331 12.543756 30 6 0 0.994694 8.671413 11.293319 31 6 0 0.212708 8.767203 14.926247 32 1 0 5.026462 8.072747 0.498817 33 1 0 4.572993 5.083889 3.362209 34 1 0 1.278173 6.302148 3.151713 35 1 0 -0.021768 10.001305 1.456160 36 1 0 2.557282 8.902117 6.630348 37 1 0 1.596422 4.609767 10.005155 38 1 0 1.441158 5.386057 12.090975 39 1 0 0.809227 6.238515 14.308270 40 1 0 0.422388 10.208192 12.684347 41 1 0 1.051821 9.341848 10.442571 42 1 0 4.706684 8.519539 5.056594 43 1 0 4.980643 6.812672 5.499956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173023 0.000000 3 F 5.679203 5.451488 0.000000 4 O 2.794312 4.938510 4.250148 0.000000 5 H 2.802627 4.488449 4.580545 0.966840 0.000000 6 N 6.816291 5.070153 5.460446 4.139841 4.675919 7 N 6.486629 5.134150 3.488351 4.004916 4.639220 8 N 5.304450 5.255243 3.647178 2.864988 3.632735 9 N 2.608136 7.754610 4.749976 4.200710 4.244950 10 N 9.345898 14.796477 11.581477 11.712077 11.621499 11 C 7.233702 4.994448 4.684902 4.563052 5.111846 12 C 5.563248 5.205911 4.880295 2.993574 3.671879 13 C 4.248087 5.748324 2.999136 2.346450 3.196001 14 C 3.331430 4.909445 2.860306 1.411788 1.951563 15 C 4.568646 3.623553 2.370247 2.466500 2.538745 16 C 5.100819 2.351538 3.639048 2.780603 2.515274 17 C 6.410282 1.347248 4.105574 4.168772 3.851033 18 C 7.149075 2.376760 3.638572 5.061979 4.853000 19 C 6.773715 3.617869 2.375381 4.874177 4.847126 20 C 5.586300 4.088393 1.369492 3.768020 3.893675 21 C 2.820909 5.861518 2.875020 2.397654 2.683536 22 C 1.778811 6.748277 4.190141 2.862828 2.974286 23 C 1.690555 8.532932 6.613825 4.434570 4.373336 24 C 2.562912 8.675225 6.073664 4.894891 4.867585 25 C 3.991945 9.916702 7.073835 6.352128 6.299988 26 C 4.680985 11.037854 8.419022 7.300150 7.233288 27 C 6.059841 12.220697 9.434408 8.640539 8.562189 28 C 6.762569 12.395024 9.294631 9.128031 9.050384 29 C 6.314601 11.415976 8.100143 8.397857 8.332554 30 C 5.005572 10.144696 6.899635 7.013363 6.961938 31 C 8.186606 13.710776 10.538179 10.552613 10.467057 32 H 8.270185 5.220592 5.230747 5.577554 6.061313 33 H 5.013916 5.608304 5.499987 2.672532 3.345710 34 H 4.800327 2.563509 4.533856 2.423683 2.013200 35 H 8.154762 2.601929 4.546840 6.106277 5.837130 36 H 3.768746 6.148840 2.206640 3.379739 3.643070 37 H 2.425683 9.310138 7.683288 5.211548 5.106588 38 H 4.390885 11.097818 8.794800 7.143270 7.079974 39 H 6.749138 13.104841 10.456805 9.427221 9.342812 40 H 7.151170 11.748418 8.241787 9.030921 8.967424 41 H 4.957319 9.427939 5.969318 6.580664 6.544800 42 H 4.886934 6.202551 2.363204 3.300534 4.066584 43 H 3.892436 6.620157 3.925257 2.496271 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961357 6.877198 6.018753 0.000000 10 N 15.533254 14.293508 13.517836 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940450 15.451624 12 C 1.319613 2.207911 1.346993 6.781398 14.322432 13 C 3.587108 2.425899 1.438342 4.670022 12.104042 14 C 4.253404 3.346310 2.457387 3.772719 11.363282 15 C 4.231911 3.160735 2.842363 4.674773 12.092163 16 C 4.063127 3.654117 3.396060 5.639363 12.994732 17 C 4.651374 4.202189 4.342073 6.715072 13.843428 18 C 5.368934 4.391394 4.830897 6.964657 13.835078 19 C 5.450713 3.949011 4.421193 6.221365 13.019739 20 C 4.915585 3.296835 3.456064 5.081228 12.160564 21 C 5.696852 4.545128 3.752476 2.376732 9.923031 22 C 6.693234 5.793360 4.839771 1.340615 8.896309 23 C 8.458832 7.945152 6.817090 2.307937 7.765407 24 C 8.842595 7.973427 6.993923 1.340788 6.855672 25 C 10.263067 9.273015 8.353922 2.435302 5.386328 26 C 11.262456 10.426710 9.422559 3.711797 4.830815 27 C 12.581664 11.646722 10.692030 4.854125 3.507175 28 C 12.984128 11.836059 11.005020 5.055697 2.592704 29 C 12.135183 10.839556 10.111968 4.215278 3.509944 30 C 10.764614 9.521953 8.762913 2.831114 4.832038 31 C 14.388008 13.184846 12.386706 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336724 33 H 2.151163 3.232863 2.131864 6.597403 14.053052 34 H 3.898495 4.056445 3.536963 5.833442 13.212334 35 H 6.161035 5.274997 5.830970 7.906694 14.545846 36 H 6.191654 4.684780 4.159932 2.551961 9.716438 37 H 9.197748 8.855390 7.672385 3.343985 7.697713 38 H 11.109129 10.477041 9.380229 4.067028 5.632039 39 H 13.383743 12.546767 11.541537 5.818150 3.486450 40 H 12.633582 11.194104 10.576597 4.857566 3.490832 41 H 10.165392 8.786427 8.136816 2.471232 5.652848 42 H 4.211767 2.496039 2.050575 4.747333 11.942314 43 H 4.007749 3.240816 2.081294 4.604686 11.872343 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548349 0.000000 15 C 3.946693 3.577626 2.536597 1.564451 0.000000 16 C 3.998937 3.658292 3.533858 2.559417 1.397250 17 C 4.369643 4.596459 4.665971 3.833813 2.400972 18 C 4.742291 5.375313 5.054679 4.364682 2.801239 19 C 4.651595 5.278469 4.389610 3.848758 2.409382 20 C 4.246909 4.453493 3.136378 2.584444 1.395381 21 C 5.589888 4.605811 2.503590 1.474509 2.443131 22 C 6.769993 5.502085 3.565245 2.562794 3.642651 23 C 8.796504 7.193083 5.617205 4.730112 5.881589 24 C 8.970551 7.606018 5.668907 4.785321 5.794907 25 C 10.326600 9.031680 6.987874 6.152008 7.068634 26 C 11.434208 9.995108 8.077336 7.282133 8.289193 27 C 12.697289 11.320853 9.319113 8.542875 9.484390 28 C 12.957622 11.764528 9.603939 8.828162 9.624651 29 C 11.998294 10.965621 8.714055 7.929044 8.602721 30 C 10.657298 9.593664 7.375381 6.555652 7.269780 31 C 14.328658 13.173502 10.977368 10.222663 10.978281 32 H 1.081353 3.131539 4.445789 5.193247 4.687851 33 H 3.148132 1.079632 2.841799 3.310988 3.992171 34 H 4.196460 3.428364 3.760528 2.779421 2.176666 35 H 5.494882 6.313421 6.126340 5.450584 3.886404 36 H 5.851255 5.211022 2.922424 2.195211 2.681774 37 H 9.640942 7.926799 6.531064 5.679836 6.846628 38 H 11.406508 9.821394 8.092147 7.322868 8.433672 39 H 13.566703 12.104919 10.185256 9.430312 10.424307 40 H 12.390054 11.512387 9.189349 8.428307 8.968098 41 H 9.951836 9.053361 6.769305 5.947121 6.518591 42 H 3.747942 3.337553 1.087787 2.181463 2.842932 43 H 4.128328 2.789503 1.092717 2.156354 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576021 4.725032 5.027758 4.295600 3.008713 22 C 4.545783 5.741972 6.165765 5.536136 4.317944 23 C 6.511481 7.738601 8.340006 7.860825 6.699006 24 C 6.618770 7.744134 8.117979 7.472094 6.341953 25 C 7.927709 8.971350 9.227962 8.517931 7.456439 26 C 9.074210 10.162792 10.509629 9.854504 8.774637 27 C 10.300154 11.329918 11.588267 10.888396 9.860377 28 C 10.515787 11.440370 11.532768 10.750834 9.808165 29 C 9.551847 10.403665 10.384187 9.545589 8.654230 30 C 8.219915 9.124578 9.172335 8.355394 7.401273 31 C 11.876878 12.756415 12.788653 11.985775 11.092156 32 H 4.640222 4.713505 4.910139 4.908379 4.773792 33 H 4.002944 5.097164 6.033875 5.987222 5.069925 34 H 1.083516 2.132588 3.401752 3.863088 3.400647 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972038 4.904194 4.898644 3.934558 2.702864 37 H 7.373180 8.607085 9.286665 8.876006 7.729494 38 H 9.132963 10.292391 10.772401 10.196153 9.070975 39 H 11.197521 12.256413 12.572963 11.906918 10.862528 40 H 9.953276 10.702917 10.545658 9.652825 8.857230 41 H 7.525248 8.352796 8.289555 7.414303 6.509781 42 H 4.049014 5.000463 5.090789 4.175688 2.936388 43 H 4.385801 5.613221 6.100857 5.457428 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017363 4.726797 3.020259 2.506568 1.401971 27 C 7.216054 5.984802 4.403932 3.776174 2.422203 28 C 7.411035 6.328533 5.212083 4.262998 2.793626 29 C 6.470855 5.547499 4.963375 3.756133 2.422470 30 C 5.105431 4.162890 3.787026 2.477020 1.402691 31 C 8.790546 7.742589 6.616550 5.692885 4.223534 32 H 6.501452 7.733807 9.821234 9.944522 11.277499 33 H 4.635417 5.285590 6.666404 7.256898 8.706719 34 H 3.894494 4.639276 6.312076 6.646723 8.019750 35 H 6.067693 7.171086 9.302602 9.049662 10.103805 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934251 38 H 6.195710 4.838894 2.719185 2.743833 2.166940 39 H 8.151408 6.875379 5.063055 4.654783 3.407539 40 H 6.956493 6.192482 5.909179 4.626395 3.408206 41 H 4.477771 3.773643 4.057912 2.666283 2.149701 42 H 2.690729 3.866114 6.056720 5.867453 7.059331 43 H 2.820218 3.519248 5.223547 5.417555 6.738228 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410661 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420420 13.664162 13.870040 12.863058 11.538406 33 H 9.557462 10.913776 11.474727 10.784907 9.411539 34 H 9.054524 10.335223 10.688789 9.836323 8.484075 35 H 11.390115 12.426232 12.313225 11.139737 9.978552 36 H 6.241295 7.313425 7.305263 6.220373 4.923231 37 H 2.887665 4.217662 5.257627 5.292797 4.303302 38 H 1.085140 2.132294 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225097 9.381041 9.523524 8.542072 7.259385 43 H 7.701687 8.964516 9.365215 8.597057 7.273635 31 32 33 34 35 31 C 0.000000 32 H 15.225151 0.000000 33 H 12.895963 4.163882 0.000000 34 H 12.076894 4.921640 3.519134 0.000000 35 H 13.528534 5.488211 6.994700 4.271827 0.000000 36 H 8.621900 6.661860 5.415044 4.527346 5.884890 37 H 6.589088 10.683064 7.294759 7.066477 10.235845 38 H 4.580393 12.427824 9.278526 8.987557 11.685031 39 H 2.670579 14.555084 11.632513 11.166590 13.417372 40 H 2.673300 13.200180 11.418768 10.337343 11.238873 41 H 4.597573 10.783628 8.981113 7.902380 9.074307 42 H 10.847452 4.590775 3.833081 4.505561 6.125113 43 H 10.742828 5.157643 2.779358 4.413974 7.179400 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589905 2.231004 0.000000 39 H 8.312699 4.667901 2.458134 0.000000 40 H 6.550916 6.316549 4.964168 4.306403 0.000000 41 H 4.122234 4.783358 4.303150 4.963180 2.484411 42 H 2.691282 7.031949 8.364501 10.294987 8.910071 43 H 3.393560 6.050005 7.616082 9.763030 9.160935 41 42 43 41 H 0.000000 42 H 6.560713 0.000000 43 H 6.801604 1.784663 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): 0.3397132 0.0578701 0.0550343 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 2815.7467249816 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7018930780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000012 -0.000007 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2882 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2580 1766. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000633 0.000000018 -0.000000107 2 9 -0.000000677 -0.000000205 0.000000270 3 9 -0.000000938 0.000000251 -0.000000044 4 8 0.000000288 0.000000214 -0.000000133 5 1 0.000000069 0.000000019 -0.000000049 6 7 -0.000000358 0.000000891 -0.000000432 7 7 -0.000000703 0.000000872 -0.000000352 8 7 -0.000000340 0.000000707 -0.000000389 9 7 0.000000225 -0.000000195 0.000000007 10 7 0.000000874 -0.000001002 0.000000339 11 6 -0.000000760 0.000000939 -0.000000314 12 6 -0.000000227 0.000000756 -0.000000373 13 6 -0.000000282 0.000000603 -0.000000253 14 6 -0.000000286 0.000000334 -0.000000120 15 6 -0.000000494 -0.000000011 0.000000028 16 6 -0.000000448 0.000000030 0.000000113 17 6 -0.000000741 0.000000054 0.000000289 18 6 -0.000001049 -0.000000222 0.000000313 19 6 -0.000001172 0.000000018 0.000000156 20 6 -0.000000679 0.000000225 0.000000180 21 6 -0.000000091 -0.000000004 0.000000000 22 6 0.000000205 0.000000035 -0.000000084 23 6 0.000000814 -0.000000238 -0.000000095 24 6 0.000000513 -0.000000245 0.000000072 25 6 0.000000642 -0.000000412 0.000000084 26 6 0.000000946 -0.000000463 0.000000071 27 6 0.000001028 -0.000000575 0.000000119 28 6 0.000000763 -0.000000738 0.000000196 29 6 0.000000374 -0.000000677 0.000000333 30 6 0.000000341 -0.000000519 0.000000206 31 6 0.000000762 -0.000000831 0.000000387 32 1 -0.000000946 0.000000981 -0.000000370 33 1 0.000000089 0.000000702 -0.000000441 34 1 -0.000000210 -0.000000011 0.000000020 35 1 -0.000001258 -0.000000192 0.000000418 36 1 -0.000000322 0.000000104 0.000000027 37 1 0.000001104 -0.000000322 -0.000000050 38 1 0.000001200 -0.000000465 -0.000000022 39 1 0.000001294 -0.000000698 0.000000123 40 1 0.000000172 -0.000000693 0.000000372 41 1 0.000000071 -0.000000425 0.000000223 42 1 -0.000000455 0.000000695 -0.000000281 43 1 0.000000028 0.000000697 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001294 RMS 0.000000519 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 0.000000032 Search for a local minimum. Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 87 DE= -4.50D-11 DEPred=-2.28D-12 R= 1.97D+01 Trust test= 1.97D+01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00037 0.00192 0.00569 0.00612 0.00938 Eigenvalues --- 0.01253 0.01325 0.01521 0.01580 0.01776 Eigenvalues --- 0.01805 0.01832 0.01910 0.01947 0.02032 Eigenvalues --- 0.02058 0.02062 0.02123 0.02128 0.02166 Eigenvalues --- 0.02167 0.02171 0.02196 0.02201 0.02283 Eigenvalues --- 0.02354 0.02390 0.02453 0.02464 0.02522 Eigenvalues --- 0.02558 0.04008 0.04643 0.05180 0.05490 Eigenvalues --- 0.05745 0.06133 0.06491 0.07039 0.07322 Eigenvalues --- 0.08151 0.08335 0.09267 0.12105 0.12978 Eigenvalues --- 0.14324 0.15593 0.15758 0.15855 0.15964 Eigenvalues --- 0.15988 0.16006 0.16009 0.16017 0.16130 Eigenvalues --- 0.16285 0.16458 0.18781 0.20601 0.22003 Eigenvalues --- 0.22718 0.22996 0.23294 0.23500 0.23765 Eigenvalues --- 0.23958 0.24365 0.24666 0.24830 0.24931 Eigenvalues --- 0.25053 0.25353 0.25487 0.25888 0.26016 Eigenvalues --- 0.26940 0.30411 0.32233 0.33443 0.34282 Eigenvalues --- 0.34413 0.34884 0.35054 0.35235 0.35295 Eigenvalues --- 0.35310 0.35390 0.35392 0.35626 0.35789 Eigenvalues --- 0.35973 0.35986 0.36393 0.37317 0.39491 Eigenvalues --- 0.40602 0.41208 0.41312 0.42050 0.42316 Eigenvalues --- 0.42413 0.43674 0.44926 0.44963 0.45466 Eigenvalues --- 0.45928 0.46515 0.46723 0.46909 0.48750 Eigenvalues --- 0.49250 0.51164 0.51586 0.52209 0.53034 Eigenvalues --- 0.53732 0.54038 0.54222 0.56507 0.56671 Eigenvalues --- 0.60227 0.66500 1.25987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.75905411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.73341030D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 -0.00000 0.00000 0.00000 0.00000 2.53340 R14 2.53372 0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R39 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 0.00000 0.00000 0.00000 0.00000 2.61898 R45 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 0.00000 0.00000 0.00000 0.00000 1.78693 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A6 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 -0.00000 0.00000 -0.00000 -0.00000 2.24983 A8 1.95651 0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 A12 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 -0.00000 0.00000 -0.00000 -0.00000 1.91777 A18 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90507 -0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 -0.00000 0.00000 -0.00001 -0.00001 1.95144 A26 1.86712 0.00000 0.00000 0.00001 0.00001 1.86713 A27 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A28 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A29 2.07149 -0.00000 0.00000 0.00000 0.00000 2.07149 A30 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A31 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A32 2.07156 -0.00000 0.00000 0.00000 0.00000 2.07156 A33 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A34 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A35 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A37 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 A38 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A39 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A40 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 A41 2.10255 -0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11943 0.00000 0.00000 -0.00000 -0.00000 2.11943 A43 2.22333 0.00000 0.00000 -0.00000 -0.00000 2.22333 A44 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A45 2.01210 -0.00000 0.00000 0.00000 0.00000 2.01210 A46 1.96708 -0.00000 0.00000 0.00000 0.00000 1.96708 A47 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 A48 2.11970 0.00000 0.00000 -0.00000 -0.00000 2.11970 A49 1.94895 -0.00000 0.00000 -0.00000 -0.00000 1.94895 A50 2.10252 0.00000 0.00000 0.00000 0.00000 2.10253 A51 2.23157 0.00000 0.00000 -0.00000 -0.00000 2.23157 A52 2.00110 -0.00000 0.00000 0.00000 0.00000 2.00110 A53 2.09524 -0.00000 0.00000 0.00000 0.00000 2.09524 A54 2.18674 0.00000 0.00000 -0.00000 -0.00000 2.18674 A55 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08168 -0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10471 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A59 2.10629 -0.00000 0.00000 -0.00000 -0.00000 2.10629 A60 2.07211 0.00000 0.00000 0.00000 0.00000 2.07211 A61 2.08825 0.00000 0.00000 -0.00000 -0.00000 2.08825 A62 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A64 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A65 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A68 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 -0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D2 3.07904 -0.00000 0.00000 -0.00001 -0.00001 3.07903 D3 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12418 0.00000 0.00000 -0.00000 -0.00000 3.12417 D5 -2.87970 -0.00000 0.00000 -0.00002 -0.00002 -2.87972 D6 -0.81820 -0.00000 0.00000 -0.00002 -0.00002 -0.81822 D7 1.28150 0.00000 0.00000 -0.00001 -0.00001 1.28149 D8 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0.00000 0.00000 0.01235 D27 -3.07622 0.00000 0.00000 0.00001 0.00001 -3.07621 D28 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D29 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D30 1.20772 -0.00000 0.00000 -0.00000 -0.00000 1.20772 D31 -0.88532 -0.00000 0.00000 0.00000 0.00000 -0.88532 D32 -2.94760 -0.00000 0.00000 -0.00001 -0.00001 -2.94760 D33 -2.99460 0.00000 0.00000 -0.00000 -0.00000 -2.99460 D34 1.19554 0.00000 0.00000 0.00000 0.00000 1.19554 D35 -0.86673 -0.00000 0.00000 -0.00001 -0.00001 -0.86674 D36 -0.89469 0.00000 0.00000 -0.00000 -0.00000 -0.89469 D37 -2.98774 0.00000 0.00000 0.00000 0.00000 -2.98774 D38 1.23317 -0.00000 0.00000 -0.00001 -0.00001 1.23317 D39 -0.08496 -0.00000 0.00000 -0.00001 -0.00001 -0.08497 D40 -3.11751 0.00000 0.00000 -0.00001 -0.00001 -3.11752 D41 1.93043 -0.00000 0.00000 -0.00001 -0.00001 1.93041 D42 -1.10213 0.00000 0.00000 -0.00001 -0.00001 -1.10214 D43 -2.23833 -0.00000 0.00000 -0.00001 -0.00001 -2.23834 D44 1.01230 -0.00000 0.00000 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-3.12983 D63 -3.10546 0.00000 0.00000 0.00000 0.00000 -3.10546 D64 0.09118 0.00000 0.00000 -0.00000 -0.00000 0.09118 D65 0.09010 0.00000 0.00000 -0.00000 -0.00000 0.09010 D66 -2.99644 -0.00000 0.00000 -0.00001 -0.00001 -2.99645 D67 -0.03922 0.00000 0.00000 0.00000 0.00000 -0.03922 D68 3.04467 0.00000 0.00000 0.00001 0.00001 3.04468 D69 3.04017 0.00000 0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 -0.00000 0.00000 -0.00000 -0.00000 -0.04410 D71 0.07166 0.00000 0.00000 -0.00001 -0.00001 0.07165 D72 -3.13023 -0.00000 0.00000 -0.00001 -0.00001 -3.13025 D73 -3.07123 0.00000 0.00000 0.00000 0.00000 -3.07123 D74 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D75 0.00763 0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13342 0.00000 0.00000 -0.00000 -0.00000 3.13342 D77 -3.11538 -0.00000 0.00000 0.00000 0.00000 -3.11537 D78 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D79 -2.98344 0.00000 0.00000 0.00004 0.00004 -2.98340 D80 0.15597 0.00000 0.00000 0.00004 0.00004 0.15601 D81 0.17475 0.00000 0.00000 0.00004 0.00004 0.17479 D82 -2.96903 -0.00000 0.00000 0.00004 0.00004 -2.96899 D83 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D84 0.01647 -0.00000 0.00000 0.00000 0.00000 0.01647 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12294 0.00000 0.00000 0.00000 0.00000 -3.12293 D87 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D89 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00514 D90 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D91 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D92 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D93 3.12665 -0.00000 0.00000 -0.00000 -0.00000 3.12665 D94 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D95 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 0.00000 0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-8.587970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184287 5.327272 7.763832 2 9 0 -0.091020 7.405857 1.286533 3 9 0 2.995523 10.136965 4.854870 4 8 0 2.694531 5.903341 5.077578 5 1 0 1.744027 5.734030 5.026044 6 7 0 4.827409 6.201743 1.542036 7 7 0 4.811182 8.212064 2.581793 8 7 0 4.680974 7.209796 3.479023 9 7 0 1.876898 7.709045 8.781206 10 7 0 -0.081230 9.166741 15.977948 11 6 0 4.898798 7.555529 1.439870 12 6 0 4.681035 6.023324 2.841313 13 6 0 4.408443 7.491504 4.862929 14 6 0 2.904450 7.296054 5.174687 15 6 0 2.055706 8.087007 4.125149 16 6 0 1.302616 7.385021 3.180490 17 6 0 0.628584 8.093677 2.194361 18 6 0 0.631439 9.492798 2.165006 19 6 0 1.414036 10.162245 3.082669 20 6 0 2.129845 9.476747 4.024074 21 6 0 2.547294 7.824950 6.503930 22 6 0 2.193373 7.100952 7.629114 23 6 0 1.759426 5.486597 9.392355 24 6 0 1.643062 6.831175 9.767297 25 6 0 1.278260 7.310260 11.107856 26 6 0 1.209706 6.440076 12.204944 27 6 0 0.859474 6.913500 13.460358 28 6 0 0.573999 8.275057 13.633232 29 6 0 0.643982 9.155315 12.543761 30 6 0 0.994638 8.671400 11.293320 31 6 0 0.212743 8.767190 14.926267 32 1 0 5.026505 8.072723 0.498846 33 1 0 4.572957 5.083875 3.362236 34 1 0 1.278179 6.302164 3.151671 35 1 0 -0.021699 10.001330 1.456087 36 1 0 2.557229 8.902124 6.630343 37 1 0 1.596430 4.609769 10.005161 38 1 0 1.441282 5.386075 12.090996 39 1 0 0.809367 6.238525 14.308301 40 1 0 0.422294 10.208167 12.684347 41 1 0 1.051711 9.341830 10.442563 42 1 0 4.706657 8.519529 5.056616 43 1 0 4.980596 6.812659 5.499986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173071 0.000000 3 F 5.679199 5.451488 0.000000 4 O 2.794310 4.938509 4.250149 0.000000 5 H 2.802636 4.488467 4.580543 0.966841 0.000000 6 N 6.816270 5.070119 5.460462 4.139839 4.675929 7 N 6.486611 5.134126 3.488372 4.004916 4.639230 8 N 5.304426 5.255224 3.647193 2.864988 3.632743 9 N 2.608137 7.754660 4.749972 4.200708 4.244948 10 N 9.345896 14.796570 11.581477 11.712075 11.621500 11 C 7.233685 4.994416 4.684921 4.563051 5.111857 12 C 5.563221 5.205885 4.880308 2.993572 3.671887 13 C 4.248060 5.748314 2.999145 2.346451 3.196003 14 C 3.331427 4.909444 2.860306 1.411788 1.951562 15 C 4.568663 3.623553 2.370247 2.466499 2.538750 16 C 5.100853 2.351538 3.639048 2.780602 2.515289 17 C 6.410322 1.347248 4.105573 4.168771 3.851048 18 C 7.149112 2.376759 3.638572 5.061978 4.853011 19 C 6.773739 3.617868 2.375381 4.874176 4.847132 20 C 5.586314 4.088393 1.369492 3.768020 3.893678 21 C 2.820908 5.861533 2.875016 2.397653 2.683530 22 C 1.778811 6.748315 4.190138 2.862826 2.974284 23 C 1.690555 8.532998 6.613821 4.434569 4.373344 24 C 2.562912 8.675290 6.073660 4.894888 4.867587 25 C 3.991944 9.916777 7.073831 6.352126 6.299991 26 C 4.680984 11.037949 8.419010 7.300147 7.233299 27 C 6.059840 12.220797 9.434398 8.640536 8.562199 28 C 6.762567 12.395110 9.294629 9.128029 9.050385 29 C 6.314599 11.416042 8.100150 8.397855 8.332548 30 C 5.005571 10.144754 6.899642 7.013361 6.961931 31 C 8.186605 13.710866 10.538178 10.552611 10.467059 32 H 8.270171 5.220557 5.230768 5.577554 6.061325 33 H 5.013885 5.608281 5.499997 2.672528 3.345715 34 H 4.800362 2.563510 4.533856 2.423681 2.013222 35 H 8.154805 2.601929 4.546840 6.106277 5.837142 36 H 3.768746 6.148849 2.206635 3.379738 3.643060 37 H 2.425684 9.310213 7.683284 5.211548 5.106600 38 H 4.390884 11.097923 8.794779 7.143265 7.079992 39 H 6.749137 13.104953 10.456791 9.427218 9.342826 40 H 7.151169 11.748472 8.241802 9.030921 8.967413 41 H 4.957318 9.427975 5.969335 6.580663 6.544784 42 H 4.886908 6.202539 2.363214 3.300534 4.066585 43 H 3.892392 6.620148 3.925264 2.496273 3.444335 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961347 6.877192 6.018740 0.000000 10 N 15.533238 14.293497 13.517816 7.599489 0.000000 11 C 1.359511 1.320115 2.079693 7.940445 15.451614 12 C 1.319613 2.207911 1.346993 6.781384 14.322409 13 C 3.587108 2.425898 1.438342 4.670005 12.104017 14 C 4.253403 3.346311 2.457388 3.772718 11.363283 15 C 4.231907 3.160734 2.842361 4.674793 12.092194 16 C 4.063107 3.654103 3.396046 5.639398 12.994786 17 C 4.651351 4.202172 4.342058 6.715114 13.843503 18 C 5.368919 4.391383 4.830887 6.964700 13.835157 19 C 5.450710 3.949011 4.421192 6.221396 13.019795 20 C 4.915588 3.296842 3.456068 5.081246 12.160595 21 C 5.696851 4.545129 3.752474 2.376731 9.923032 22 C 6.693224 5.793354 4.839759 1.340615 8.896309 23 C 8.458810 7.945133 6.817063 2.307938 7.765404 24 C 8.842577 7.973413 6.993902 1.340787 6.855671 25 C 10.263049 9.273000 8.353900 2.435302 5.386328 26 C 11.262424 10.426678 9.422519 3.711793 4.830815 27 C 12.581634 11.646692 10.691993 4.854123 3.507174 28 C 12.984111 11.836046 11.004998 5.055697 2.592705 29 C 12.135180 10.839561 10.111964 4.215281 3.509944 30 C 10.764612 9.521959 8.762910 2.831118 4.832038 31 C 14.387992 13.184834 12.386685 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868471 16.336720 33 H 2.151163 3.232863 2.131865 6.597385 14.053023 34 H 3.898467 4.056426 3.536944 5.833476 13.212387 35 H 6.161014 5.274981 5.830958 7.906745 14.545946 36 H 6.191658 4.684788 4.159937 2.551960 9.716440 37 H 9.197722 8.855368 7.672355 3.343985 7.697708 38 H 11.109083 10.476993 9.380173 4.067021 5.632040 39 H 13.383704 12.546727 11.541489 5.818146 3.486450 40 H 12.633589 11.194122 10.576605 4.857571 3.490832 41 H 10.165403 8.786450 8.136830 2.471240 5.652848 42 H 4.211767 2.496039 2.050575 4.747314 11.942287 43 H 4.007749 3.240815 2.081293 4.604655 11.872298 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946691 3.577622 2.536595 1.564450 0.000000 16 C 3.998919 3.658274 3.533850 2.559416 1.397250 17 C 4.369621 4.596441 4.665962 3.833812 2.400972 18 C 4.742276 5.375301 5.054673 4.364682 2.801240 19 C 4.651593 5.278466 4.389608 3.848757 2.409381 20 C 4.246915 4.453496 3.136379 2.584443 1.395381 21 C 5.589889 4.605808 2.503587 1.474509 2.443139 22 C 6.769986 5.502071 3.565228 2.562793 3.642668 23 C 8.796485 7.193054 5.617175 4.730110 5.881613 24 C 8.970538 7.605995 5.668880 4.785319 5.794931 25 C 10.326587 9.031656 6.987848 6.152007 7.068660 26 C 11.434180 9.995069 8.077290 7.282127 8.289221 27 C 12.697263 11.320816 9.319070 8.542870 9.484420 28 C 12.957611 11.764504 9.603913 8.828161 9.624680 29 C 11.998298 10.965612 8.714047 7.929049 8.602747 30 C 10.657303 9.593657 7.375375 6.555656 7.269804 31 C 14.328648 13.173479 10.977343 10.222663 10.978311 32 H 1.081353 3.131539 4.445789 5.193248 4.687849 33 H 3.148132 1.079632 2.841799 3.310986 3.992167 34 H 4.196435 3.428338 3.760517 2.779419 2.176665 35 H 5.494861 6.313406 6.126333 5.450584 3.886404 36 H 5.851262 5.211025 2.922429 2.195212 2.681778 37 H 9.640921 7.926768 6.531031 5.679834 6.846653 38 H 11.406465 9.821340 8.092085 7.322855 8.433699 39 H 13.566667 12.104872 10.185203 9.430304 10.424338 40 H 12.390070 11.512389 9.189354 8.428315 8.968122 41 H 9.951856 9.053368 6.769319 5.947130 6.518612 42 H 3.747942 3.337554 1.087787 2.181463 2.842929 43 H 4.128328 2.789504 1.092717 2.156356 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434011 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576033 4.725045 5.027771 4.295608 3.008718 22 C 4.545811 5.742004 6.165796 5.536159 4.317958 23 C 6.511525 7.738656 8.340058 7.860860 6.699026 24 C 6.618812 7.744188 8.118032 7.472131 6.341974 25 C 7.927756 8.971411 9.228023 8.517974 7.456463 26 C 9.074267 10.162868 10.509703 9.854553 8.774661 27 C 10.300213 11.329997 11.588346 10.888449 9.860403 28 C 10.515839 11.440440 11.532840 10.750885 9.808193 29 C 9.551888 10.403720 10.384248 9.545635 8.654258 30 C 8.219953 9.124627 9.172389 8.355436 7.401298 31 C 11.876931 12.756488 12.788729 11.985830 11.092185 32 H 4.640205 4.713483 4.910123 4.908378 4.773799 33 H 4.002928 5.097148 6.033865 5.987218 5.069926 34 H 1.083516 2.132589 3.401753 3.863087 3.400646 35 H 3.401831 2.146406 1.089845 2.175545 3.391001 36 H 3.972044 4.904202 4.898653 3.934563 2.702867 37 H 7.373227 8.607145 9.286722 8.876044 7.729515 38 H 9.133024 10.292472 10.772479 10.196201 9.070995 39 H 11.197585 12.256501 12.573049 11.906974 10.862554 40 H 9.953312 10.702964 10.545712 9.652870 8.857260 41 H 7.525274 8.352830 8.289594 7.414338 6.509807 42 H 4.049006 5.000453 5.090782 4.175684 2.936387 43 H 4.385794 5.613214 6.100852 5.457426 4.171626 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803279 3.603177 2.549551 1.469592 0.000000 26 C 6.017357 4.726793 3.020260 2.506567 1.401971 27 C 7.216050 5.984800 4.403932 3.776174 2.422203 28 C 7.411035 6.328533 5.212081 4.262997 2.793625 29 C 6.470860 5.547501 4.963372 3.756133 2.422469 30 C 5.105436 4.162893 3.787023 2.477020 1.402691 31 C 8.790547 7.742589 6.616548 5.692885 4.223534 32 H 6.501455 7.733803 9.821220 9.944512 11.277491 33 H 4.635412 5.285572 6.666370 7.256870 8.706690 34 H 3.894505 4.639303 6.312122 6.646766 8.019796 35 H 6.067708 7.171123 9.302665 9.049726 10.103881 36 H 1.084611 2.091448 4.464418 3.868464 4.921170 37 H 4.847695 3.493985 1.082093 2.234591 2.934249 38 H 6.195699 4.838888 2.719188 2.743830 2.166940 39 H 8.151401 6.875375 5.063055 4.654782 3.407539 40 H 6.956501 6.192486 5.909175 4.626395 3.408206 41 H 4.477781 3.773648 4.057908 2.666284 2.149701 42 H 2.690725 3.866097 6.056689 5.867425 7.059302 43 H 2.820211 3.519221 5.223496 5.417511 6.738182 26 27 28 29 30 26 C 0.000000 27 C 1.386671 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420396 13.664141 13.870035 12.863067 11.538416 33 H 9.557418 10.913733 11.474697 10.784891 9.411525 34 H 9.054582 10.335283 10.688840 9.836362 8.484110 35 H 11.390208 12.426331 12.313316 11.139811 9.978618 36 H 6.241288 7.313420 7.305264 6.220380 4.923239 37 H 2.887668 4.217662 5.257623 5.292790 4.303296 38 H 1.085141 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398026 2.148502 1.084675 42 H 8.225046 9.380993 9.523496 8.542066 7.259382 43 H 7.701616 8.964449 9.365169 8.597035 7.273616 31 32 33 34 35 31 C 0.000000 32 H 15.225147 0.000000 33 H 12.895934 4.163882 0.000000 34 H 12.076946 4.921617 3.519109 0.000000 35 H 13.528630 5.488187 6.994686 4.271829 0.000000 36 H 8.621902 6.661868 5.415044 4.527352 5.884901 37 H 6.589084 10.683047 7.294721 7.066527 10.235914 38 H 4.580394 12.427786 9.278469 8.987622 11.685127 39 H 2.670579 14.555054 11.632462 11.166656 13.417481 40 H 2.673299 13.200202 11.418762 10.337374 11.238939 41 H 4.597573 10.783651 8.981113 7.902402 9.074355 42 H 10.847424 4.590774 3.833082 4.505550 6.125104 43 H 10.742783 5.157642 2.779360 4.413964 7.179394 36 37 38 39 40 36 H 0.000000 37 H 5.544081 0.000000 38 H 6.589892 2.231015 0.000000 39 H 8.312690 4.667904 2.458135 0.000000 40 H 6.550929 6.316541 4.964169 4.306403 0.000000 41 H 4.122251 4.783350 4.303149 4.963181 2.484412 42 H 2.691288 7.031915 8.364431 10.294927 8.910081 43 H 3.393563 6.049951 7.615990 9.762950 9.160930 41 42 43 41 H 0.000000 42 H 6.560734 0.000000 43 H 6.801611 1.784663 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): 0.3397154 0.0578699 0.0550341 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 2815.7463408653 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7015089081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000052 0.000031 -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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1925. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2056 651. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1925. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2529 1321. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000607 -0.000000166 -0.000000098 2 9 -0.000000677 -0.000000211 0.000000343 3 9 -0.000000735 0.000000332 0.000000120 4 8 -0.000000119 0.000000063 -0.000000152 5 1 0.000000359 0.000000016 -0.000000082 6 7 -0.000000355 0.000000884 -0.000000448 7 7 -0.000000622 0.000000750 -0.000000360 8 7 -0.000000480 0.000000778 -0.000000297 9 7 0.000000232 -0.000000091 -0.000000056 10 7 0.000000832 -0.000000953 0.000000447 11 6 -0.000000775 0.000000945 -0.000000425 12 6 -0.000000139 0.000000806 -0.000000485 13 6 -0.000000332 0.000000533 -0.000000314 14 6 0.000000010 0.000000558 -0.000000099 15 6 -0.000000392 0.000000032 0.000000197 16 6 -0.000000403 0.000000111 0.000000093 17 6 -0.000000824 -0.000000317 0.000000051 18 6 -0.000001030 0.000000041 0.000000325 19 6 -0.000000982 -0.000000011 0.000000368 20 6 -0.000001020 0.000000138 -0.000000086 21 6 -0.000000148 0.000000139 -0.000000211 22 6 0.000000214 0.000000021 0.000000021 23 6 0.000000836 -0.000000209 -0.000000112 24 6 0.000000548 -0.000000299 0.000000202 25 6 0.000000572 -0.000000400 0.000000143 26 6 0.000001000 -0.000000539 -0.000000018 27 6 0.000000988 -0.000000651 0.000000249 28 6 0.000000740 -0.000000725 0.000000297 29 6 0.000000399 -0.000000551 0.000000265 30 6 0.000000367 -0.000000550 0.000000171 31 6 0.000000797 -0.000000902 0.000000243 32 1 -0.000000974 0.000000981 -0.000000340 33 1 0.000000096 0.000000781 -0.000000419 34 1 -0.000000243 -0.000000001 0.000000107 35 1 -0.000001300 -0.000000260 0.000000437 36 1 -0.000000342 0.000000111 -0.000000005 37 1 0.000001060 -0.000000317 -0.000000083 38 1 0.000001164 -0.000000414 -0.000000009 39 1 0.000001281 -0.000000679 0.000000088 40 1 0.000000179 -0.000000712 0.000000369 41 1 0.000000071 -0.000000441 0.000000242 42 1 -0.000000431 0.000000642 -0.000000328 43 1 -0.000000027 0.000000735 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001300 RMS 0.000000522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000047 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 88 DE= 1.05D-11 DEPred=-8.59D-12 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00027 0.00265 0.00565 0.00594 0.01029 Eigenvalues --- 0.01257 0.01326 0.01520 0.01584 0.01791 Eigenvalues --- 0.01812 0.01835 0.01901 0.01995 0.02036 Eigenvalues --- 0.02059 0.02062 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02170 0.02196 0.02201 0.02290 Eigenvalues --- 0.02367 0.02389 0.02453 0.02464 0.02504 Eigenvalues --- 0.02554 0.04033 0.04645 0.05239 0.05499 Eigenvalues --- 0.05745 0.06140 0.06491 0.06958 0.07331 Eigenvalues --- 0.08149 0.08335 0.09246 0.12616 0.13170 Eigenvalues --- 0.14807 0.15443 0.15795 0.15856 0.15968 Eigenvalues --- 0.15991 0.16006 0.16009 0.16017 0.16115 Eigenvalues --- 0.16283 0.16459 0.18953 0.20600 0.22017 Eigenvalues --- 0.22917 0.22994 0.23397 0.23558 0.23764 Eigenvalues --- 0.23949 0.24364 0.24698 0.24875 0.24933 Eigenvalues --- 0.25057 0.25347 0.25699 0.25909 0.26020 Eigenvalues --- 0.26911 0.30423 0.32238 0.33487 0.34330 Eigenvalues --- 0.34404 0.34897 0.35066 0.35263 0.35296 Eigenvalues --- 0.35318 0.35387 0.35408 0.35626 0.35788 Eigenvalues --- 0.35982 0.35999 0.36416 0.37405 0.39953 Eigenvalues --- 0.40764 0.41215 0.41514 0.42148 0.42350 Eigenvalues --- 0.43002 0.43726 0.44897 0.45005 0.45480 Eigenvalues --- 0.45926 0.46522 0.46751 0.46906 0.48629 Eigenvalues --- 0.49273 0.51311 0.51650 0.52230 0.53099 Eigenvalues --- 0.53961 0.54031 0.54450 0.56333 0.56691 Eigenvalues --- 0.60246 0.66556 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.86776184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31509 0.68491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 -0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 -0.00000 -0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 -0.00000 -0.00000 0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 -0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53340 0.00000 -0.00000 0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04346 -0.00000 -0.00000 0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 -0.00000 0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 -0.00000 -0.00000 0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 0.00000 2.64042 R24 2.63689 -0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 -0.00000 0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 0.00000 -0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 -0.00000 -0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 0.00000 0.00000 -0.00000 0.00000 2.61539 R32 2.04962 0.00000 0.00000 -0.00000 0.00000 2.04962 R33 2.64697 0.00000 -0.00000 0.00000 0.00000 2.64697 R34 2.04486 0.00000 -0.00000 0.00000 -0.00000 2.04486 R35 2.77713 0.00000 0.00000 -0.00000 0.00000 2.77713 R36 2.64934 0.00000 0.00000 -0.00000 0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 0.00000 2.65070 R38 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 -0.00000 -0.00000 0.00000 -0.00000 2.05062 R40 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 -0.00000 -0.00000 -0.00000 -0.00000 2.05025 R42 2.65013 0.00000 0.00000 -0.00000 0.00000 2.65013 R43 2.70214 -0.00000 -0.00000 0.00000 -0.00000 2.70214 R44 2.61898 0.00000 -0.00000 0.00000 0.00000 2.61898 R45 2.05051 -0.00000 -0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 -0.00000 -0.00000 0.00000 -0.00000 2.04974 A1 1.55106 0.00000 -0.00000 0.00000 -0.00000 1.55106 A2 1.89927 0.00000 0.00000 -0.00000 0.00000 1.89927 A3 1.78693 -0.00000 -0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91656 -0.00000 -0.00000 0.00000 -0.00000 1.91656 A6 2.10803 0.00000 0.00000 -0.00000 0.00000 2.10803 A7 2.24983 0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 -0.00000 -0.00000 0.00000 -0.00000 2.01169 A10 2.15061 0.00000 0.00000 -0.00000 0.00000 2.15061 A11 2.12085 0.00000 -0.00000 0.00000 0.00000 2.12085 A12 1.92522 0.00000 0.00000 -0.00000 0.00000 1.92522 A13 2.21908 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 -0.00000 -0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 0.00000 -0.00000 0.00000 -0.00000 1.93163 A16 1.88018 -0.00000 -0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 0.00000 0.00000 -0.00000 0.00000 1.92809 A19 1.88893 -0.00000 -0.00000 0.00000 -0.00000 1.88893 A20 1.91746 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 -0.00000 0.00000 -0.00000 0.00000 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3.13810 0.00000 0.00000 -0.00000 0.00000 3.13810 D60 -0.05677 -0.00000 -0.00000 0.00000 -0.00000 -0.05677 D61 0.06503 -0.00000 0.00000 -0.00000 -0.00000 0.06503 D62 -3.12983 -0.00000 -0.00000 -0.00000 -0.00000 -3.12984 D63 -3.10546 -0.00000 -0.00000 0.00000 0.00000 -3.10546 D64 0.09118 0.00000 0.00000 -0.00000 0.00000 0.09118 D65 0.09010 0.00000 0.00000 -0.00000 0.00000 0.09010 D66 -2.99645 0.00000 0.00000 -0.00000 0.00000 -2.99644 D67 -0.03922 -0.00000 -0.00000 0.00000 -0.00000 -0.03922 D68 3.04468 -0.00000 -0.00000 0.00000 -0.00000 3.04468 D69 3.04017 -0.00000 0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 -0.00000 0.00000 -0.00000 -0.00000 -0.04410 D71 0.07165 -0.00000 0.00001 -0.00000 0.00000 0.07165 D72 -3.13025 0.00000 0.00001 -0.00000 0.00000 -3.13024 D73 -3.07123 -0.00000 -0.00000 -0.00000 -0.00000 -3.07123 D74 0.01006 -0.00000 0.00000 -0.00000 0.00000 0.01006 D75 0.00763 0.00000 -0.00000 0.00000 -0.00000 0.00763 D76 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13342 D77 -3.11537 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-0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D96 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D98 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D101 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D104 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D106 0.00101 0.00000 -0.00000 0.00000 -0.00000 0.00101 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 0.000027 0.000004 NO Predicted change in Energy=-9.522561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184297 5.327270 7.763833 2 9 0 -0.091042 7.405838 1.286563 3 9 0 2.995526 10.136962 4.854865 4 8 0 2.694555 5.903338 5.077581 5 1 0 1.744052 5.734021 5.026043 6 7 0 4.827412 6.201756 1.542024 7 7 0 4.811177 8.212076 2.581784 8 7 0 4.680980 7.209806 3.479014 9 7 0 1.876908 7.709043 8.781206 10 7 0 -0.081241 9.166750 15.977939 11 6 0 4.898791 7.555543 1.439859 12 6 0 4.681045 6.023335 2.841302 13 6 0 4.408456 7.491511 4.862921 14 6 0 2.904467 7.296052 5.174688 15 6 0 2.055709 8.087000 4.125157 16 6 0 1.302613 7.385011 3.180506 17 6 0 0.628568 8.093662 2.194383 18 6 0 0.631416 9.492783 2.165028 19 6 0 1.414020 10.162235 3.082681 20 6 0 2.129842 9.476740 4.024079 21 6 0 2.547311 7.824948 6.503931 22 6 0 2.193386 7.100950 7.629115 23 6 0 1.759428 5.486596 9.392354 24 6 0 1.643064 6.831173 9.767296 25 6 0 1.278258 7.310260 11.107853 26 6 0 1.209660 6.440070 12.204934 27 6 0 0.859425 6.913497 13.460347 28 6 0 0.573991 8.275061 13.633227 29 6 0 0.644017 9.155324 12.543762 30 6 0 0.994676 8.671408 11.293323 31 6 0 0.212732 8.767197 14.926260 32 1 0 5.026490 8.072738 0.498835 33 1 0 4.572977 5.083885 3.362225 34 1 0 1.278179 6.302153 3.151689 35 1 0 -0.021734 10.001311 1.456116 36 1 0 2.557247 8.902121 6.630344 37 1 0 1.596429 4.609768 10.005158 38 1 0 1.441203 5.386062 12.090983 39 1 0 0.809284 6.238517 14.308284 40 1 0 0.422361 10.208182 12.684353 41 1 0 1.051782 9.341841 10.442571 42 1 0 4.706666 8.519537 5.056607 43 1 0 4.980616 6.812669 5.499975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173049 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802634 4.488457 4.580543 0.966840 0.000000 6 N 6.816281 5.070134 5.460454 4.139842 4.675924 7 N 6.486620 5.134138 3.488363 4.004917 4.639225 8 N 5.304437 5.255232 3.647186 2.864989 3.632738 9 N 2.608136 7.754639 4.749974 4.200709 4.244951 10 N 9.345898 14.796534 11.581476 11.712076 11.621504 11 C 7.233694 4.994432 4.684912 4.563053 5.111852 12 C 5.563234 5.205895 4.880301 2.993574 3.671883 13 C 4.248072 5.748318 2.999141 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568655 3.623553 2.370247 2.466499 2.538747 16 C 5.100838 2.351538 3.639048 2.780602 2.515281 17 C 6.410304 1.347248 4.105574 4.168771 3.851040 18 C 7.149095 2.376759 3.638572 5.061978 4.853005 19 C 6.773728 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861526 2.875018 2.397654 2.683533 22 C 1.778812 6.748299 4.190139 2.862826 2.974286 23 C 1.690555 8.532969 6.613823 4.434569 4.373342 24 C 2.562913 8.675263 6.073662 4.894890 4.867589 25 C 3.991945 9.916746 7.073833 6.352127 6.299993 26 C 4.680985 11.037906 8.419017 7.300148 7.233295 27 C 6.059841 12.220752 9.434404 8.640538 8.562196 28 C 6.762568 12.395076 9.294629 9.128030 9.050388 29 C 6.314600 11.416021 8.100145 8.397856 8.332556 30 C 5.005572 10.144737 6.899637 7.013362 6.961939 31 C 8.186606 13.710831 10.538178 10.552612 10.467062 32 H 8.270179 5.220575 5.230758 5.577556 6.061321 33 H 5.013899 5.608289 5.499992 2.672530 3.345711 34 H 4.800346 2.563509 4.533856 2.423682 2.013210 35 H 8.154785 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148845 2.206637 3.379739 3.643065 37 H 2.425683 9.310181 7.683285 5.211548 5.106597 38 H 4.390885 11.097871 8.794792 7.143268 7.079983 39 H 6.749138 13.104901 10.456799 9.427220 9.342821 40 H 7.151170 11.748460 8.241792 9.030921 8.967424 41 H 4.957319 9.427971 5.969324 6.580664 6.544798 42 H 4.886920 6.202545 2.363210 3.300534 4.066585 43 H 3.892411 6.620151 3.925261 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533245 14.293500 13.517823 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451617 12 C 1.319613 2.207911 1.346993 6.781390 14.322419 13 C 3.587108 2.425899 1.438342 4.670012 12.104025 14 C 4.253404 3.346311 2.457387 3.772719 11.363282 15 C 4.231909 3.160735 2.842361 4.674785 12.092182 16 C 4.063117 3.654111 3.396052 5.639383 12.994766 17 C 4.651362 4.202181 4.342064 6.715097 13.843474 18 C 5.368926 4.391389 4.830891 6.964682 13.835126 19 C 5.450712 3.949012 4.421192 6.221382 13.019773 20 C 4.915587 3.296839 3.456066 5.081239 12.160583 21 C 5.696852 4.545129 3.752475 2.376732 9.923031 22 C 6.693229 5.793357 4.839764 1.340615 8.896309 23 C 8.458821 7.945142 6.817075 2.307937 7.765406 24 C 8.842586 7.973419 6.993911 1.340788 6.855672 25 C 10.263058 9.273006 8.353909 2.435302 5.386328 26 C 11.262441 10.426694 9.422539 3.711796 4.830815 27 C 12.581649 11.646707 10.692011 4.854125 3.507174 28 C 12.984119 11.836051 11.005006 5.055697 2.592704 29 C 12.135180 10.839555 10.111962 4.215279 3.509944 30 C 10.764612 9.521952 8.762907 2.831115 4.832038 31 C 14.387999 13.184837 12.386692 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336721 33 H 2.151163 3.232863 2.131864 6.597393 14.053035 34 H 3.898481 4.056436 3.536953 5.833461 13.212366 35 H 6.161024 5.274990 5.830964 7.906723 14.545906 36 H 6.191657 4.684784 4.159935 2.551961 9.716439 37 H 9.197734 8.855378 7.672368 3.343985 7.697712 38 H 11.109108 10.477020 9.380203 4.067026 5.632039 39 H 13.383724 12.546748 11.541513 5.818149 3.486450 40 H 12.633582 11.194108 10.576595 4.857568 3.490832 41 H 10.165395 8.786433 8.136817 2.471235 5.652848 42 H 4.211767 2.496038 2.050575 4.747322 11.942296 43 H 4.007750 3.240816 2.081294 4.604668 11.872314 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946693 3.577623 2.536596 1.564450 0.000000 16 C 3.998928 3.658282 3.533854 2.559416 1.397250 17 C 4.369632 4.596448 4.665966 3.833813 2.400972 18 C 4.742284 5.375306 5.054676 4.364681 2.801240 19 C 4.651595 5.278467 4.389609 3.848757 2.409382 20 C 4.246913 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443136 22 C 6.769990 5.502078 3.565235 2.562794 3.642660 23 C 8.796494 7.193067 5.617188 4.730111 5.881602 24 C 8.970545 7.606006 5.668892 4.785321 5.794921 25 C 10.326593 9.031667 6.987859 6.152008 7.068649 26 C 11.434195 9.995089 8.077313 7.282131 8.289209 27 C 12.697276 11.320834 9.319091 8.542873 9.484407 28 C 12.957615 11.764514 9.603922 8.828162 9.624668 29 C 11.998294 10.965614 8.714045 7.929046 8.602738 30 C 10.657298 9.593658 7.375372 6.555653 7.269795 31 C 14.328651 13.173489 10.977352 10.222663 10.978299 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196449 3.428350 3.760522 2.779420 2.176665 35 H 5.494872 6.313412 6.126337 5.450583 3.886404 36 H 5.851259 5.211024 2.922427 2.195211 2.681776 37 H 9.640930 7.926782 6.531045 5.679835 6.846642 38 H 11.406489 9.821369 8.092119 7.322863 8.433686 39 H 13.566686 12.104896 10.185230 9.430309 10.424324 40 H 12.390059 11.512384 9.189344 8.428310 8.968114 41 H 9.951842 9.053361 6.769304 5.947124 6.518606 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008716 22 C 4.545799 5.741990 6.165782 5.536149 4.317952 23 C 6.511506 7.738632 8.340035 7.860844 6.699018 24 C 6.618794 7.744165 8.118010 7.472115 6.341965 25 C 7.927737 8.971387 9.227998 8.517956 7.456453 26 C 9.074241 10.162833 10.509669 9.854531 8.774651 27 C 10.300187 11.329962 11.588310 10.888426 9.860392 28 C 10.515818 11.440412 11.532811 10.750864 9.808182 29 C 9.551875 10.403702 10.384227 9.545618 8.654247 30 C 8.219941 9.124612 9.172371 8.355420 7.401289 31 C 11.876910 12.756460 12.788699 11.985807 11.092174 32 H 4.640214 4.713495 4.910132 4.908380 4.773797 33 H 4.002934 5.097153 6.033868 5.987219 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904199 4.898649 3.934561 2.702866 37 H 7.373207 8.607119 9.286697 8.876027 7.729506 38 H 9.132995 10.292432 10.772441 10.196179 9.070987 39 H 11.197555 12.256460 12.573009 11.906948 10.862543 40 H 9.953303 10.702953 10.545696 9.652854 8.857248 41 H 7.525270 8.352825 8.289585 7.414327 6.509797 42 H 4.049010 5.000458 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224287 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017361 4.726796 3.020260 2.506568 1.401971 27 C 7.216053 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470857 5.547500 4.963375 3.756133 2.422470 30 C 5.105433 4.162891 3.787025 2.477020 1.402691 31 C 8.790547 7.742589 6.616550 5.692885 4.223534 32 H 6.501454 7.733805 9.821227 9.944517 11.277495 33 H 4.635414 5.285580 6.666385 7.256883 8.706703 34 H 3.894500 4.639291 6.312102 6.646748 8.019777 35 H 6.067701 7.171107 9.302637 9.049698 10.103849 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934250 38 H 6.195707 4.838892 2.719186 2.743832 2.166940 39 H 8.151406 6.875378 5.063055 4.654782 3.407539 40 H 6.956496 6.192483 5.909178 4.626395 3.408206 41 H 4.477774 3.773644 4.057911 2.666283 2.149701 42 H 2.690727 3.866104 6.056702 5.867437 7.059313 43 H 2.820214 3.519232 5.223518 5.417530 6.738201 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420409 13.664152 13.870037 12.863060 11.538410 33 H 9.557440 10.913754 11.474710 10.784895 9.411529 34 H 9.054555 10.335256 10.688820 9.836350 8.484099 35 H 11.390165 12.426286 12.313279 11.139785 9.978595 36 H 6.241293 7.313423 7.305263 6.220375 4.923233 37 H 2.887665 4.217662 5.257626 5.292795 4.303300 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225072 9.381016 9.523506 8.542062 7.259377 43 H 7.701651 8.964480 9.365186 8.597038 7.273617 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895946 4.163883 0.000000 34 H 12.076925 4.921630 3.519119 0.000000 35 H 13.528591 5.488201 6.994691 4.271828 0.000000 36 H 8.621900 6.661865 5.415044 4.527349 5.884896 37 H 6.589087 10.683055 7.294738 7.066505 10.235884 38 H 4.580394 12.427808 9.278499 8.987590 11.685080 39 H 2.670579 14.555070 11.632487 11.166625 13.417430 40 H 2.673300 13.200188 11.418761 10.337367 11.238920 41 H 4.597573 10.783637 8.981109 7.902400 9.074344 42 H 10.847433 4.590774 3.833081 4.505555 6.125109 43 H 10.742800 5.157643 2.779360 4.413968 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589901 2.231007 0.000000 39 H 8.312696 4.667902 2.458134 0.000000 40 H 6.550920 6.316547 4.964169 4.306403 0.000000 41 H 4.122239 4.783356 4.303150 4.963180 2.484412 42 H 2.691286 7.031929 8.364470 10.294958 8.910067 43 H 3.393562 6.049973 7.616038 9.762990 9.160922 41 42 43 41 H 0.000000 42 H 6.560714 0.000000 43 H 6.801597 1.784663 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): 0.3397144 0.0578700 0.0550342 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 2815.7464350150 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016030908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000033 -0.000020 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3373 2676. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1926 45. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000639 -0.000000016 -0.000000151 2 9 -0.000000723 -0.000000230 0.000000270 3 9 -0.000000897 0.000000262 -0.000000029 4 8 0.000000150 0.000000270 -0.000000145 5 1 0.000000160 -0.000000001 -0.000000039 6 7 -0.000000437 0.000000871 -0.000000424 7 7 -0.000000742 0.000000827 -0.000000296 8 7 -0.000000374 0.000000743 -0.000000367 9 7 0.000000205 -0.000000190 0.000000056 10 7 0.000000842 -0.000000986 0.000000374 11 6 -0.000000677 0.000000910 -0.000000370 12 6 -0.000000169 0.000000793 -0.000000377 13 6 -0.000000227 0.000000649 -0.000000318 14 6 -0.000000165 0.000000121 -0.000000090 15 6 -0.000000522 0.000000234 -0.000000019 16 6 -0.000000456 -0.000000034 0.000000105 17 6 -0.000000722 -0.000000086 0.000000272 18 6 -0.000001066 -0.000000121 0.000000291 19 6 -0.000001086 0.000000049 0.000000233 20 6 -0.000000747 0.000000137 0.000000186 21 6 -0.000000095 0.000000116 -0.000000011 22 6 0.000000200 -0.000000054 -0.000000002 23 6 0.000000802 -0.000000205 -0.000000030 24 6 0.000000573 -0.000000258 -0.000000012 25 6 0.000000630 -0.000000422 0.000000080 26 6 0.000000963 -0.000000485 0.000000093 27 6 0.000001040 -0.000000647 0.000000116 28 6 0.000000733 -0.000000699 0.000000233 29 6 0.000000390 -0.000000656 0.000000278 30 6 0.000000321 -0.000000470 0.000000233 31 6 0.000000806 -0.000000858 0.000000326 32 1 -0.000000961 0.000000986 -0.000000361 33 1 0.000000098 0.000000729 -0.000000464 34 1 -0.000000202 -0.000000011 0.000000036 35 1 -0.000001269 -0.000000196 0.000000406 36 1 -0.000000330 0.000000103 0.000000014 37 1 0.000001083 -0.000000288 -0.000000090 38 1 0.000001188 -0.000000437 -0.000000019 39 1 0.000001293 -0.000000695 0.000000110 40 1 0.000000165 -0.000000699 0.000000364 41 1 0.000000064 -0.000000440 0.000000240 42 1 -0.000000457 0.000000675 -0.000000281 43 1 -0.000000019 0.000000711 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000517 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 0.000000016 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 89 DE= 2.50D-11 DEPred=-9.52D-12 R=-2.63D+00 Trust test=-2.63D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 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 0 Eigenvalues --- 0.00040 0.00209 0.00555 0.00570 0.01059 Eigenvalues --- 0.01285 0.01342 0.01513 0.01584 0.01793 Eigenvalues --- 0.01809 0.01835 0.01896 0.02021 0.02049 Eigenvalues --- 0.02062 0.02063 0.02123 0.02128 0.02166 Eigenvalues --- 0.02167 0.02170 0.02195 0.02201 0.02293 Eigenvalues --- 0.02365 0.02392 0.02449 0.02463 0.02500 Eigenvalues --- 0.02564 0.04028 0.04646 0.05374 0.05509 Eigenvalues --- 0.05746 0.06122 0.06472 0.07207 0.07325 Eigenvalues --- 0.08141 0.08336 0.09240 0.12646 0.13203 Eigenvalues --- 0.14898 0.15569 0.15844 0.15846 0.15967 Eigenvalues --- 0.15994 0.16006 0.16009 0.16016 0.16126 Eigenvalues --- 0.16284 0.16477 0.19248 0.20988 0.22018 Eigenvalues --- 0.22950 0.22991 0.23406 0.23593 0.23769 Eigenvalues --- 0.23949 0.24356 0.24696 0.24883 0.24937 Eigenvalues --- 0.25057 0.25356 0.25817 0.25977 0.26024 Eigenvalues --- 0.26979 0.30421 0.32202 0.33505 0.34338 Eigenvalues --- 0.34408 0.34898 0.35076 0.35266 0.35297 Eigenvalues --- 0.35319 0.35387 0.35415 0.35624 0.35792 Eigenvalues --- 0.35981 0.36007 0.36382 0.37433 0.40156 Eigenvalues --- 0.40722 0.41185 0.41568 0.42119 0.42357 Eigenvalues --- 0.43296 0.43780 0.44866 0.44993 0.45479 Eigenvalues --- 0.45890 0.46515 0.46695 0.46902 0.48572 Eigenvalues --- 0.49274 0.51356 0.51722 0.52244 0.53108 Eigenvalues --- 0.53900 0.54075 0.54486 0.56301 0.56832 Eigenvalues --- 0.60226 0.66514 1.26211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.96732652D-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: 0.55024 0.44976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 -0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 0.00000 0.00000 -0.00000 0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 0.00000 -0.00000 0.00000 1.82706 R6 2.66789 -0.00000 -0.00000 0.00000 -0.00000 2.66789 R7 2.56910 0.00000 -0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 -0.00000 -0.00000 0.00000 0.00000 2.49371 R9 2.55394 -0.00000 -0.00000 0.00000 -0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 -0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 -0.00000 -0.00000 0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04346 0.00000 0.00000 -0.00000 0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 0.00000 2.04021 R18 2.92596 0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R24 2.63689 -0.00000 -0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 0.00000 -0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 -0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 0.00000 0.00000 -0.00000 0.00000 2.58315 R31 2.61539 -0.00000 -0.00000 0.00000 0.00000 2.61539 R32 2.04962 -0.00000 -0.00000 0.00000 0.00000 2.04962 R33 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 -0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 -0.00000 -0.00000 0.00000 -0.00000 2.77713 R36 2.64934 0.00000 -0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 0.00000 -0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 -0.00000 -0.00000 0.00000 -0.00000 2.62043 R39 2.05062 0.00000 0.00000 -0.00000 0.00000 2.05062 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 0.00000 0.00000 -0.00000 0.00000 2.05025 R42 2.65013 -0.00000 -0.00000 0.00000 0.00000 2.65013 R43 2.70214 -0.00000 0.00000 -0.00000 0.00000 2.70214 R44 2.61898 -0.00000 -0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 -0.00000 0.00000 -0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 -0.00000 0.00000 2.04974 A1 1.55106 -0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 0.00000 -0.00000 0.00000 0.00000 1.89927 A3 1.78693 0.00000 0.00000 -0.00000 0.00000 1.78693 A4 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0.00000 0.00000 0.07750 D59 3.13810 -0.00000 -0.00000 0.00000 0.00000 3.13810 D60 -0.05677 0.00000 0.00000 -0.00000 -0.00000 -0.05677 D61 0.06503 0.00000 0.00000 0.00000 0.00000 0.06503 D62 -3.12984 0.00000 0.00000 -0.00000 0.00000 -3.12984 D63 -3.10546 0.00000 -0.00000 0.00000 0.00000 -3.10546 D64 0.09118 -0.00000 -0.00000 0.00000 0.00000 0.09118 D65 0.09010 -0.00000 -0.00000 0.00000 0.00000 0.09010 D66 -2.99644 -0.00000 -0.00000 0.00000 0.00000 -2.99644 D67 -0.03922 0.00000 0.00000 -0.00000 -0.00000 -0.03922 D68 3.04468 0.00000 0.00000 -0.00000 -0.00000 3.04468 D69 3.04017 -0.00000 0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 0.00000 0.00000 -0.00000 -0.00000 -0.04410 D71 0.07165 0.00000 -0.00000 0.00000 0.00000 0.07166 D72 -3.13024 0.00000 -0.00000 0.00001 0.00000 -3.13024 D73 -3.07123 0.00000 0.00000 0.00000 0.00000 -3.07123 D74 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D75 0.00763 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13342 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.035491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184297 5.327269 7.763833 2 9 0 -0.091052 7.405848 1.286576 3 9 0 2.995541 10.136960 4.854865 4 8 0 2.694558 5.903336 5.077580 5 1 0 1.744054 5.734022 5.026045 6 7 0 4.827404 6.201753 1.542018 7 7 0 4.811177 8.212071 2.581780 8 7 0 4.680981 7.209801 3.479009 9 7 0 1.876915 7.709043 8.781206 10 7 0 -0.081256 9.166750 15.977934 11 6 0 4.898786 7.555540 1.439854 12 6 0 4.681041 6.023330 2.841296 13 6 0 4.408462 7.491506 4.862918 14 6 0 2.904473 7.296050 5.174689 15 6 0 2.055714 8.087001 4.125161 16 6 0 1.302611 7.385015 3.180513 17 6 0 0.628564 8.093669 2.194393 18 6 0 0.631417 9.492790 2.165039 19 6 0 1.414027 10.162239 3.082689 20 6 0 2.129851 9.476741 4.024083 21 6 0 2.547322 7.824946 6.503933 22 6 0 2.193393 7.100949 7.629116 23 6 0 1.759426 5.486596 9.392353 24 6 0 1.643067 6.831174 9.767296 25 6 0 1.278259 7.310261 11.107852 26 6 0 1.209675 6.440074 12.204936 27 6 0 0.859437 6.913501 13.460348 28 6 0 0.573985 8.275062 13.633223 29 6 0 0.643997 9.155322 12.543755 30 6 0 0.994658 8.671405 11.293317 31 6 0 0.212722 8.767197 14.926255 32 1 0 5.026483 8.072736 0.498830 33 1 0 4.572972 5.083881 3.362218 34 1 0 1.278173 6.302157 3.151695 35 1 0 -0.021735 10.001321 1.456131 36 1 0 2.557261 8.902119 6.630346 37 1 0 1.596422 4.609768 10.005157 38 1 0 1.441233 5.386069 12.090988 39 1 0 0.809307 6.238523 14.308288 40 1 0 0.422326 10.208178 12.684343 41 1 0 1.051753 9.341837 10.442563 42 1 0 4.706675 8.519530 5.056604 43 1 0 4.980622 6.812661 5.499968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173044 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488456 4.580544 0.966840 0.000000 6 N 6.816283 5.070138 5.460451 4.139841 4.675923 7 N 6.486621 5.134141 3.488359 4.004917 4.639224 8 N 5.304439 5.255235 3.647183 2.864989 3.632738 9 N 2.608136 7.754630 4.749974 4.200709 4.244949 10 N 9.345897 14.796515 11.581478 11.712076 11.621500 11 C 7.233695 4.994435 4.684909 4.563053 5.111851 12 C 5.563237 5.205899 4.880299 2.993574 3.671882 13 C 4.248075 5.748320 2.999139 2.346451 3.196002 14 C 3.331429 4.909445 2.860306 1.411788 1.951563 15 C 4.568653 3.623553 2.370247 2.466499 2.538747 16 C 5.100834 2.351538 3.639048 2.780602 2.515280 17 C 6.410299 1.347248 4.105573 4.168772 3.851039 18 C 7.149091 2.376759 3.638572 5.061979 4.853004 19 C 6.773725 3.617869 2.375381 4.874177 4.847128 20 C 5.586306 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861524 2.875018 2.397654 2.683534 22 C 1.778811 6.748293 4.190140 2.862827 2.974285 23 C 1.690555 8.532961 6.613823 4.434570 4.373341 24 C 2.562912 8.675253 6.073663 4.894890 4.867587 25 C 3.991945 9.916733 7.073834 6.352127 6.299990 26 C 4.680985 11.037898 8.419016 7.300149 7.233295 27 C 6.059841 12.220743 9.434403 8.640538 8.562196 28 C 6.762568 12.395059 9.294631 9.128030 9.050385 29 C 6.314600 11.415999 8.100148 8.397856 8.332550 30 C 5.005571 10.144716 6.899641 7.013362 6.961934 31 C 8.186605 13.710813 10.538180 10.552612 10.467058 32 H 8.270180 5.220579 5.230754 5.577555 6.061319 33 H 5.013903 5.608292 5.499990 2.672530 3.345711 34 H 4.800342 2.563509 4.533856 2.423683 2.013208 35 H 8.154780 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148843 2.206638 3.379739 3.643066 37 H 2.425683 9.310171 7.683286 5.211548 5.106594 38 H 4.390885 11.097870 8.794788 7.143268 7.079986 39 H 6.749138 13.104894 10.456798 9.427220 9.342821 40 H 7.151169 11.748433 8.241797 9.030921 8.967417 41 H 4.957318 9.427945 5.969330 6.580663 6.544790 42 H 4.886922 6.202547 2.363208 3.300534 4.066585 43 H 3.892416 6.620153 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877196 6.018748 0.000000 10 N 15.533248 14.293504 13.517828 7.599489 0.000000 11 C 1.359511 1.320115 2.079694 7.940448 15.451620 12 C 1.319613 2.207911 1.346993 6.781392 14.322423 13 C 3.587108 2.425899 1.438342 4.670015 12.104032 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231909 3.160735 2.842361 4.674781 12.092176 16 C 4.063119 3.654113 3.396054 5.639377 12.994754 17 C 4.651364 4.202183 4.342066 6.715089 13.843459 18 C 5.368928 4.391390 4.830893 6.964674 13.835110 19 C 5.450711 3.949011 4.421192 6.221377 13.019762 20 C 4.915586 3.296838 3.456065 5.081235 12.160577 21 C 5.696852 4.545128 3.752475 2.376732 9.923032 22 C 6.693230 5.793358 4.839766 1.340615 8.896309 23 C 8.458823 7.945144 6.817079 2.307937 7.765405 24 C 8.842588 7.973421 6.993914 1.340788 6.855672 25 C 10.263060 9.273008 8.353913 2.435302 5.386328 26 C 11.262441 10.426693 9.422540 3.711795 4.830815 27 C 12.581651 11.646707 10.692012 4.854124 3.507174 28 C 12.984122 11.836054 11.005011 5.055697 2.592705 29 C 12.135184 10.839561 10.111969 4.215280 3.509944 30 C 10.764615 9.521958 8.762915 2.831116 4.832038 31 C 14.388002 13.184841 12.386698 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336723 33 H 2.151163 3.232863 2.131864 6.597396 14.053041 34 H 3.898484 4.056438 3.536955 5.833456 13.212355 35 H 6.161026 5.274992 5.830965 7.906714 14.545886 36 H 6.191656 4.684783 4.159934 2.551961 9.716440 37 H 9.197738 8.855381 7.672372 3.343985 7.697710 38 H 11.109107 10.477016 9.380200 4.067024 5.632039 39 H 13.383725 12.546746 11.541513 5.818148 3.486450 40 H 12.633588 11.194116 10.576605 4.857569 3.490832 41 H 10.165400 8.786441 8.136827 2.471237 5.652848 42 H 4.211767 2.496038 2.050575 4.747325 11.942304 43 H 4.007749 3.240816 2.081294 4.604674 11.872325 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998930 3.658284 3.533855 2.559416 1.397250 17 C 4.369634 4.596450 4.665967 3.833813 2.400972 18 C 4.742285 5.375308 5.054677 4.364682 2.801239 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589888 4.605810 2.503589 1.474509 2.443134 22 C 6.769990 5.502079 3.565238 2.562794 3.642658 23 C 8.796496 7.193071 5.617191 4.730111 5.881599 24 C 8.970546 7.606009 5.668895 4.785320 5.794917 25 C 10.326595 9.031670 6.987863 6.152008 7.068645 26 C 11.434194 9.995090 8.077313 7.282130 8.289205 27 C 12.697276 11.320836 9.319092 8.542872 9.484403 28 C 12.957618 11.764519 9.603928 8.828162 9.624663 29 C 11.998298 10.965620 8.714055 7.929047 8.602731 30 C 10.657302 9.593663 7.375382 6.555654 7.269789 31 C 14.328654 13.173493 10.977358 10.222663 10.978293 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196451 3.428353 3.760524 2.779420 2.176666 35 H 5.494874 6.313414 6.126338 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681775 37 H 9.640933 7.926786 6.531050 5.679836 6.846638 38 H 11.406486 9.821368 8.092114 7.322861 8.433684 39 H 13.566685 12.104897 10.185229 9.430308 10.424321 40 H 12.390064 11.512392 9.189357 8.428312 8.968107 41 H 9.951848 9.053368 6.769318 5.947126 6.518598 42 H 3.747941 3.337553 1.087787 2.181463 2.842932 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725037 5.027762 4.295603 3.008715 22 C 4.545795 5.741985 6.165777 5.536145 4.317950 23 C 6.511500 7.738625 8.340028 7.860840 6.699015 24 C 6.618788 7.744157 8.118001 7.472109 6.341962 25 C 7.927729 8.971376 9.227987 8.517949 7.456449 26 C 9.074236 10.162827 10.509662 9.854525 8.774647 27 C 10.300181 11.329953 11.588302 10.888419 9.860388 28 C 10.515808 11.440399 11.532797 10.750855 9.808177 29 C 9.551862 10.403684 10.384209 9.545606 8.654241 30 C 8.219928 9.124595 9.172354 8.355409 7.401283 31 C 11.876900 12.756445 12.788684 11.985797 11.092168 32 H 4.640216 4.713497 4.910133 4.908379 4.773795 33 H 4.002936 5.097156 6.033869 5.987219 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400647 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972040 4.904197 4.898647 3.934559 2.702865 37 H 7.373200 8.607111 9.286689 8.876022 7.729503 38 H 9.132993 10.292430 10.772438 10.196175 9.070984 39 H 11.197551 12.256455 12.573002 11.906943 10.862539 40 H 9.953287 10.702931 10.545675 9.652841 8.857242 41 H 7.525254 8.352803 8.289564 7.414314 6.509791 42 H 4.049011 5.000460 5.090787 4.175687 2.936388 43 H 4.385798 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017359 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212081 4.262997 2.793625 29 C 6.470858 5.547500 4.963373 3.756133 2.422469 30 C 5.105434 4.162892 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733806 9.821229 9.944518 11.277495 33 H 4.635415 5.285583 6.666390 7.256886 8.706707 34 H 3.894498 4.639288 6.312096 6.646742 8.019769 35 H 6.067698 7.171101 9.302629 9.049688 10.103836 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934250 38 H 6.195703 4.838890 2.719188 2.743831 2.166940 39 H 8.151404 6.875377 5.063056 4.654782 3.407539 40 H 6.956498 6.192485 5.909177 4.626395 3.408206 41 H 4.477778 3.773646 4.057909 2.666283 2.149701 42 H 2.690727 3.866106 6.056706 5.867440 7.059318 43 H 2.820216 3.519237 5.223525 5.417536 6.738209 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420408 13.664152 13.870038 12.863064 11.538412 33 H 9.557442 10.913757 11.474715 10.784902 9.411535 34 H 9.054551 10.335250 10.688810 9.836337 8.484086 35 H 11.390156 12.426275 12.313262 11.139763 9.978575 36 H 6.241291 7.313422 7.305264 6.220378 4.923236 37 H 2.887667 4.217662 5.257624 5.292793 4.303298 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878250 3.398026 2.148502 1.084675 42 H 8.225071 9.381017 9.523512 8.542073 7.259388 43 H 7.701653 8.964484 9.365196 8.597053 7.273632 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895952 4.163883 0.000000 34 H 12.076915 4.921632 3.519122 0.000000 35 H 13.528573 5.488203 6.994693 4.271827 0.000000 36 H 8.621901 6.661863 5.415044 4.527348 5.884893 37 H 6.589086 10.683058 7.294743 7.066499 10.235874 38 H 4.580394 12.427804 9.278499 8.987589 11.685076 39 H 2.670579 14.555069 11.632490 11.166622 13.417422 40 H 2.673300 13.200193 11.418769 10.337351 11.238893 41 H 4.597573 10.783641 8.981117 7.902384 9.074319 42 H 10.847441 4.590774 3.833081 4.505557 6.125110 43 H 10.742810 5.157643 2.779359 4.413970 7.179398 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589897 2.231012 0.000000 39 H 8.312694 4.667903 2.458134 0.000000 40 H 6.550925 6.316544 4.964169 4.306403 0.000000 41 H 4.122245 4.783352 4.303150 4.963181 2.484412 42 H 2.691285 7.031934 8.364463 10.294956 8.910082 43 H 3.393562 6.049981 7.616034 9.762991 9.160940 41 42 43 41 H 0.000000 42 H 6.560731 0.000000 43 H 6.801616 1.784663 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): 0.3397141 0.0578700 0.0550343 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 2815.7465771298 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017452001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000012 0.000007 -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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2636 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2543 365. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 -0.000000047 -0.000000101 2 9 -0.000000699 -0.000000209 0.000000295 3 9 -0.000000830 0.000000325 0.000000057 4 8 0.000000160 0.000000229 -0.000000150 5 1 0.000000163 0.000000000 -0.000000040 6 7 -0.000000390 0.000000882 -0.000000429 7 7 -0.000000720 0.000000814 -0.000000313 8 7 -0.000000346 0.000000766 -0.000000354 9 7 0.000000233 -0.000000145 0.000000060 10 7 0.000000851 -0.000000982 0.000000384 11 6 -0.000000722 0.000000908 -0.000000362 12 6 -0.000000199 0.000000785 -0.000000419 13 6 -0.000000252 0.000000603 -0.000000325 14 6 -0.000000178 0.000000285 -0.000000125 15 6 -0.000000495 0.000000109 0.000000017 16 6 -0.000000434 0.000000014 0.000000119 17 6 -0.000000743 -0.000000092 0.000000229 18 6 -0.000001069 -0.000000103 0.000000310 19 6 -0.000001106 0.000000024 0.000000215 20 6 -0.000000829 0.000000099 0.000000076 21 6 -0.000000101 0.000000107 -0.000000054 22 6 0.000000193 -0.000000044 -0.000000037 23 6 0.000000807 -0.000000234 -0.000000054 24 6 0.000000534 -0.000000277 0.000000017 25 6 0.000000620 -0.000000425 0.000000117 26 6 0.000000961 -0.000000497 0.000000067 27 6 0.000001013 -0.000000616 0.000000144 28 6 0.000000733 -0.000000710 0.000000269 29 6 0.000000390 -0.000000648 0.000000305 30 6 0.000000341 -0.000000491 0.000000206 31 6 0.000000801 -0.000000874 0.000000284 32 1 -0.000000958 0.000000985 -0.000000354 33 1 0.000000100 0.000000727 -0.000000449 34 1 -0.000000207 0.000000006 0.000000051 35 1 -0.000001260 -0.000000215 0.000000417 36 1 -0.000000338 0.000000105 0.000000021 37 1 0.000001094 -0.000000283 -0.000000081 38 1 0.000001187 -0.000000434 -0.000000023 39 1 0.000001288 -0.000000692 0.000000106 40 1 0.000000178 -0.000000697 0.000000367 41 1 0.000000076 -0.000000436 0.000000236 42 1 -0.000000462 0.000000667 -0.000000289 43 1 -0.000000007 0.000000710 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000009 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 90 DE= -4.09D-11 DEPred=-2.04D-12 R= 2.01D+01 Trust test= 2.01D+01 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -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 0 Eigenvalues --- 0.00032 0.00253 0.00566 0.00583 0.01065 Eigenvalues --- 0.01288 0.01333 0.01521 0.01585 0.01794 Eigenvalues --- 0.01808 0.01833 0.01906 0.02022 0.02058 Eigenvalues --- 0.02062 0.02077 0.02123 0.02128 0.02166 Eigenvalues --- 0.02167 0.02172 0.02196 0.02201 0.02292 Eigenvalues --- 0.02367 0.02395 0.02449 0.02463 0.02504 Eigenvalues --- 0.02571 0.04020 0.04654 0.05390 0.05524 Eigenvalues --- 0.05750 0.06164 0.06493 0.07215 0.07327 Eigenvalues --- 0.08143 0.08336 0.09259 0.12645 0.13201 Eigenvalues --- 0.14915 0.15615 0.15833 0.15863 0.15967 Eigenvalues --- 0.15992 0.16006 0.16009 0.16015 0.16141 Eigenvalues --- 0.16284 0.16495 0.19094 0.21094 0.22019 Eigenvalues --- 0.22955 0.22992 0.23406 0.23606 0.23771 Eigenvalues --- 0.23954 0.24358 0.24709 0.24869 0.24936 Eigenvalues --- 0.25054 0.25357 0.25813 0.25979 0.26039 Eigenvalues --- 0.27028 0.30459 0.32325 0.33508 0.34332 Eigenvalues --- 0.34442 0.34895 0.35081 0.35266 0.35299 Eigenvalues --- 0.35319 0.35387 0.35415 0.35626 0.35792 Eigenvalues --- 0.35984 0.36009 0.36400 0.37352 0.40141 Eigenvalues --- 0.40724 0.41159 0.41564 0.42096 0.42357 Eigenvalues --- 0.43283 0.43739 0.44876 0.45033 0.45468 Eigenvalues --- 0.45863 0.46516 0.46720 0.46913 0.48575 Eigenvalues --- 0.49282 0.51352 0.51707 0.52250 0.53023 Eigenvalues --- 0.53804 0.54046 0.54442 0.56339 0.56910 Eigenvalues --- 0.60261 0.66633 1.26199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.10617990D-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: 0.70029 0.29971 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 -0.00000 -0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 -0.00000 -0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 -0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 0.00000 2.66789 R7 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 -0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 -0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 -0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 -0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 0.00000 -0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 -0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 -0.00000 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-3.00813 D58 0.07750 -0.00000 -0.00000 -0.00000 -0.00000 0.07750 D59 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D60 -0.05677 -0.00000 0.00000 0.00000 0.00000 -0.05677 D61 0.06503 -0.00000 -0.00000 -0.00000 -0.00000 0.06503 D62 -3.12984 0.00000 -0.00000 0.00000 0.00000 -3.12984 D63 -3.10546 0.00000 -0.00000 -0.00000 -0.00000 -3.10546 D64 0.09118 -0.00000 -0.00000 -0.00000 -0.00000 0.09118 D65 0.09010 -0.00000 -0.00000 -0.00000 -0.00000 0.09010 D66 -2.99644 -0.00000 -0.00000 -0.00000 -0.00000 -2.99644 D67 -0.03922 0.00000 0.00000 0.00000 0.00000 -0.03922 D68 3.04468 0.00000 0.00000 0.00000 0.00000 3.04468 D69 3.04017 0.00000 0.00000 0.00000 0.00000 3.04017 D70 -0.04410 -0.00000 0.00000 0.00000 0.00000 -0.04410 D71 0.07166 -0.00000 -0.00000 -0.00000 -0.00000 0.07166 D72 -3.13024 -0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D73 -3.07123 -0.00000 -0.00000 0.00000 -0.00000 -3.07123 D74 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D75 0.00763 0.00000 -0.00000 -0.00000 -0.00000 0.00763 D76 3.13342 0.00000 0.00000 0.00000 0.00000 3.13342 D77 -3.11538 -0.00000 -0.00000 -0.00000 -0.00000 -3.11538 D78 0.01041 0.00000 -0.00000 0.00000 0.00000 0.01041 D79 -2.98341 -0.00000 -0.00000 0.00000 -0.00000 -2.98342 D80 0.15599 -0.00000 -0.00000 0.00000 -0.00000 0.15599 D81 0.17478 -0.00000 -0.00001 -0.00000 -0.00001 0.17477 D82 -2.96900 -0.00000 -0.00001 -0.00000 -0.00001 -2.96901 D83 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D84 0.01647 -0.00000 -0.00000 -0.00000 -0.00000 0.01647 D85 0.00549 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D86 -3.12294 0.00000 -0.00000 0.00000 -0.00000 -3.12294 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D89 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D90 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D91 -0.00203 -0.00000 -0.00000 0.00000 0.00000 -0.00203 D92 -3.13909 0.00000 -0.00000 0.00000 0.00000 -3.13909 D93 3.12665 -0.00000 0.00000 -0.00000 0.00000 3.12665 D94 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D95 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D97 3.13523 -0.00000 0.00000 -0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D102 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D106 0.00101 0.00000 -0.00000 0.00000 -0.00000 0.00101 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 0.000006 0.000004 NO Predicted change in Energy=-4.073011D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184296 5.327270 7.763833 2 9 0 -0.091043 7.405845 1.286565 3 9 0 2.995532 10.136961 4.854866 4 8 0 2.694553 5.903337 5.077580 5 1 0 1.744049 5.734023 5.026044 6 7 0 4.827408 6.201753 1.542024 7 7 0 4.811178 8.212072 2.581784 8 7 0 4.680980 7.209803 3.479013 9 7 0 1.876909 7.709043 8.781206 10 7 0 -0.081245 9.166749 15.977938 11 6 0 4.898790 7.555540 1.439859 12 6 0 4.681042 6.023331 2.841301 13 6 0 4.408457 7.491508 4.862921 14 6 0 2.904467 7.296051 5.174689 15 6 0 2.055711 8.087002 4.125158 16 6 0 1.302613 7.385014 3.180507 17 6 0 0.628569 8.093667 2.194384 18 6 0 0.631420 9.492788 2.165029 19 6 0 1.414026 10.162238 3.082682 20 6 0 2.129846 9.476742 4.024080 21 6 0 2.547313 7.824947 6.503932 22 6 0 2.193387 7.100950 7.629115 23 6 0 1.759427 5.486596 9.392354 24 6 0 1.643065 6.831174 9.767296 25 6 0 1.278258 7.310260 11.107853 26 6 0 1.209673 6.440073 12.204937 27 6 0 0.859438 6.913499 13.460349 28 6 0 0.573990 8.275061 13.633226 29 6 0 0.644003 9.155322 12.543759 30 6 0 0.994662 8.671406 11.293320 31 6 0 0.212730 8.767196 14.926259 32 1 0 5.026489 8.072735 0.498834 33 1 0 4.572972 5.083882 3.362223 34 1 0 1.278176 6.302157 3.151689 35 1 0 -0.021729 10.001318 1.456118 36 1 0 2.557250 8.902121 6.630345 37 1 0 1.596426 4.609768 10.005158 38 1 0 1.441228 5.386067 12.090987 39 1 0 0.809307 6.238521 14.308288 40 1 0 0.422336 10.208178 12.684348 41 1 0 1.051758 9.341838 10.442567 42 1 0 4.706668 8.519533 5.056607 43 1 0 4.980616 6.812664 5.499974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173050 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802634 4.488458 4.580543 0.966840 0.000000 6 N 6.816280 5.070134 5.460454 4.139841 4.675924 7 N 6.486619 5.134138 3.488362 4.004917 4.639225 8 N 5.304436 5.255232 3.647186 2.864989 3.632739 9 N 2.608136 7.754638 4.749974 4.200709 4.244950 10 N 9.345897 14.796532 11.581477 11.712076 11.621502 11 C 7.233693 4.994431 4.684912 4.563053 5.111852 12 C 5.563233 5.205896 4.880301 2.993574 3.671883 13 C 4.248071 5.748318 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568655 3.623553 2.370247 2.466499 2.538747 16 C 5.100838 2.351538 3.639048 2.780602 2.515282 17 C 6.410305 1.347248 4.105573 4.168771 3.851041 18 C 7.149096 2.376759 3.638572 5.061978 4.853005 19 C 6.773729 3.617869 2.375381 4.874177 4.847128 20 C 5.586308 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861526 2.875018 2.397653 2.683533 22 C 1.778811 6.748298 4.190139 2.862826 2.974286 23 C 1.690555 8.532970 6.613823 4.434569 4.373342 24 C 2.562912 8.675263 6.073662 4.894889 4.867588 25 C 3.991945 9.916745 7.073833 6.352127 6.299991 26 C 4.680985 11.037909 8.419015 7.300148 7.233296 27 C 6.059840 12.220755 9.434402 8.640538 8.562197 28 C 6.762568 12.395074 9.294630 9.128030 9.050387 29 C 6.314600 11.416015 8.100147 8.397856 8.332553 30 C 5.005571 10.144730 6.899639 7.013362 6.961936 31 C 8.186605 13.710829 10.538179 10.552611 10.467060 32 H 8.270178 5.220575 5.230758 5.577556 6.061321 33 H 5.013899 5.608290 5.499992 2.672530 3.345711 34 H 4.800347 2.563509 4.533856 2.423682 2.013211 35 H 8.154786 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148844 2.206637 3.379738 3.643065 37 H 2.425683 9.310181 7.683285 5.211548 5.106596 38 H 4.390885 11.097878 8.794789 7.143267 7.079986 39 H 6.749138 13.104906 10.456797 9.427219 9.342822 40 H 7.151170 11.748451 8.241796 9.030921 8.967419 41 H 4.957318 9.427960 5.969328 6.580664 6.544793 42 H 4.886919 6.202545 2.363210 3.300534 4.066585 43 H 3.892411 6.620151 3.925261 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533245 14.293501 13.517824 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451618 12 C 1.319613 2.207911 1.346993 6.781390 14.322419 13 C 3.587108 2.425899 1.438342 4.670012 12.104027 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231909 3.160735 2.842361 4.674784 12.092181 16 C 4.063117 3.654111 3.396052 5.639383 12.994764 17 C 4.651362 4.202180 4.342064 6.715096 13.843472 18 C 5.368926 4.391389 4.830891 6.964681 13.835124 19 C 5.450711 3.949012 4.421192 6.221382 13.019772 20 C 4.915587 3.296839 3.456066 5.081239 12.160582 21 C 5.696852 4.545129 3.752475 2.376732 9.923031 22 C 6.693229 5.793357 4.839764 1.340615 8.896309 23 C 8.458820 7.945141 6.817075 2.307937 7.765406 24 C 8.842586 7.973419 6.993911 1.340788 6.855672 25 C 10.263057 9.273006 8.353910 2.435302 5.386328 26 C 11.262438 10.426691 9.422537 3.711795 4.830815 27 C 12.581648 11.646705 10.692009 4.854124 3.507174 28 C 12.984119 11.836051 11.005007 5.055697 2.592704 29 C 12.135182 10.839558 10.111965 4.215280 3.509944 30 C 10.764613 9.521956 8.762911 2.831116 4.832038 31 C 14.387999 13.184838 12.386693 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336722 33 H 2.151163 3.232863 2.131864 6.597393 14.053035 34 H 3.898481 4.056436 3.536953 5.833461 13.212365 35 H 6.161023 5.274990 5.830963 7.906723 14.545904 36 H 6.191657 4.684784 4.159935 2.551961 9.716439 37 H 9.197734 8.855378 7.672368 3.343985 7.697711 38 H 11.109104 10.477014 9.380197 4.067024 5.632039 39 H 13.383721 12.546744 11.541509 5.818148 3.486450 40 H 12.633586 11.194113 10.576601 4.857569 3.490832 41 H 10.165399 8.786439 8.136824 2.471237 5.652848 42 H 4.211767 2.496038 2.050575 4.747322 11.942298 43 H 4.007749 3.240815 2.081294 4.604669 11.872316 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998928 3.658282 3.533854 2.559416 1.397250 17 C 4.369632 4.596448 4.665966 3.833813 2.400972 18 C 4.742283 5.375306 5.054676 4.364681 2.801240 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443136 22 C 6.769989 5.502078 3.565235 2.562794 3.642660 23 C 8.796494 7.193067 5.617187 4.730111 5.881603 24 C 8.970544 7.606006 5.668892 4.785320 5.794921 25 C 10.326593 9.031667 6.987859 6.152008 7.068649 26 C 11.434192 9.995086 8.077310 7.282130 8.289209 27 C 12.697274 11.320832 9.319088 8.542872 9.484407 28 C 12.957616 11.764515 9.603923 8.828162 9.624668 29 C 11.998296 10.965616 8.714050 7.929047 8.602737 30 C 10.657301 9.593660 7.375377 6.555654 7.269794 31 C 14.328652 13.173489 10.977353 10.222663 10.978298 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196448 3.428350 3.760522 2.779420 2.176666 35 H 5.494871 6.313412 6.126336 5.450583 3.886404 36 H 5.851259 5.211024 2.922427 2.195211 2.681776 37 H 9.640930 7.926782 6.531045 5.679835 6.846642 38 H 11.406484 9.821364 8.092112 7.322861 8.433687 39 H 13.566683 12.104893 10.185225 9.430308 10.424325 40 H 12.390063 11.512388 9.189351 8.428312 8.968112 41 H 9.951847 9.053365 6.769312 5.947126 6.518603 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008716 22 C 4.545799 5.741990 6.165782 5.536149 4.317952 23 C 6.511506 7.738632 8.340036 7.860845 6.699018 24 C 6.618794 7.744165 8.118009 7.472115 6.341965 25 C 7.927736 8.971386 9.227997 8.517956 7.456453 26 C 9.074243 10.162836 10.509671 9.854532 8.774651 27 C 10.300189 11.329964 11.588312 10.888427 9.860392 28 C 10.515817 11.440411 11.532810 10.750864 9.808181 29 C 9.551871 10.403697 10.384222 9.545616 8.654246 30 C 8.219937 9.124607 9.172366 8.355418 7.401288 31 C 11.876909 12.756458 12.788697 11.985807 11.092173 32 H 4.640214 4.713495 4.910132 4.908379 4.773796 33 H 4.002934 5.097154 6.033868 5.987219 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904198 4.898648 3.934560 2.702865 37 H 7.373207 8.607119 9.286697 8.876027 7.729506 38 H 9.132998 10.292438 10.772446 10.196181 9.070987 39 H 11.197558 12.256464 12.573012 11.906950 10.862543 40 H 9.953297 10.702945 10.545689 9.652851 8.857247 41 H 7.525264 8.352816 8.289578 7.414323 6.509796 42 H 4.049010 5.000458 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017360 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470858 5.547500 4.963374 3.756133 2.422470 30 C 5.105434 4.162892 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821227 9.944517 11.277494 33 H 4.635414 5.285580 6.666385 7.256882 8.706703 34 H 3.894500 4.639291 6.312102 6.646748 8.019777 35 H 6.067701 7.171107 9.302638 9.049698 10.103848 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934250 38 H 6.195704 4.838891 2.719187 2.743831 2.166940 39 H 8.151404 6.875377 5.063055 4.654782 3.407539 40 H 6.956498 6.192484 5.909177 4.626395 3.408206 41 H 4.477777 3.773646 4.057910 2.666283 2.149701 42 H 2.690727 3.866104 6.056702 5.867437 7.059314 43 H 2.820214 3.519233 5.223517 5.417530 6.738202 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420407 13.664151 13.870037 12.863063 11.538412 33 H 9.557438 10.913752 11.474710 10.784898 9.411531 34 H 9.054557 10.335258 10.688818 9.836346 8.484095 35 H 11.390168 12.426289 12.313278 11.139780 9.978590 36 H 6.241292 7.313422 7.305263 6.220377 4.923235 37 H 2.887666 4.217662 5.257625 5.292793 4.303298 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225068 9.381013 9.523507 8.542068 7.259383 43 H 7.701646 8.964477 9.365188 8.597044 7.273624 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895947 4.163883 0.000000 34 H 12.076924 4.921630 3.519119 0.000000 35 H 13.528589 5.488200 6.994691 4.271828 0.000000 36 H 8.621901 6.661865 5.415044 4.527349 5.884895 37 H 6.589086 10.683055 7.294738 7.066506 10.235884 38 H 4.580394 12.427803 9.278494 8.987594 11.685086 39 H 2.670579 14.555067 11.632485 11.166628 13.417434 40 H 2.673300 13.200192 11.418765 10.337361 11.238911 41 H 4.597573 10.783641 8.981113 7.902393 9.074335 42 H 10.847435 4.590774 3.833081 4.505555 6.125108 43 H 10.742801 5.157643 2.779359 4.413968 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589898 2.231011 0.000000 39 H 8.312694 4.667903 2.458134 0.000000 40 H 6.550923 6.316545 4.964169 4.306403 0.000000 41 H 4.122244 4.783353 4.303150 4.963180 2.484412 42 H 2.691286 7.031929 8.364461 10.294952 8.910076 43 H 3.393562 6.049973 7.616029 9.762984 9.160931 41 42 43 41 H 0.000000 42 H 6.560725 0.000000 43 H 6.801607 1.784663 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): 0.3397144 0.0578700 0.0550342 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 2815.7464679121 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016359817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3256. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1762 1263. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3256. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 940 572. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 -0.000000058 -0.000000109 2 9 -0.000000708 -0.000000216 0.000000299 3 9 -0.000000771 0.000000352 0.000000075 4 8 0.000000137 0.000000232 -0.000000158 5 1 0.000000160 -0.000000011 -0.000000044 6 7 -0.000000407 0.000000897 -0.000000422 7 7 -0.000000705 0.000000843 -0.000000359 8 7 -0.000000368 0.000000776 -0.000000335 9 7 0.000000223 -0.000000172 0.000000040 10 7 0.000000849 -0.000000991 0.000000354 11 6 -0.000000725 0.000000898 -0.000000342 12 6 -0.000000173 0.000000741 -0.000000456 13 6 -0.000000282 0.000000621 -0.000000258 14 6 -0.000000147 0.000000306 -0.000000126 15 6 -0.000000484 0.000000031 0.000000035 16 6 -0.000000433 0.000000042 0.000000125 17 6 -0.000000718 -0.000000079 0.000000251 18 6 -0.000001071 -0.000000149 0.000000296 19 6 -0.000001131 0.000000131 0.000000166 20 6 -0.000000869 0.000000026 0.000000085 21 6 -0.000000098 0.000000100 -0.000000074 22 6 0.000000205 -0.000000008 -0.000000001 23 6 0.000000803 -0.000000226 -0.000000058 24 6 0.000000565 -0.000000258 0.000000006 25 6 0.000000618 -0.000000435 0.000000131 26 6 0.000000975 -0.000000488 0.000000027 27 6 0.000001043 -0.000000717 0.000000111 28 6 0.000000742 -0.000000722 0.000000212 29 6 0.000000394 -0.000000591 0.000000231 30 6 0.000000345 -0.000000517 0.000000180 31 6 0.000000761 -0.000000809 0.000000461 32 1 -0.000000965 0.000000983 -0.000000350 33 1 0.000000096 0.000000729 -0.000000444 34 1 -0.000000210 -0.000000001 0.000000052 35 1 -0.000001267 -0.000000212 0.000000435 36 1 -0.000000333 0.000000094 0.000000023 37 1 0.000001081 -0.000000281 -0.000000091 38 1 0.000001186 -0.000000421 -0.000000012 39 1 0.000001286 -0.000000698 0.000000131 40 1 0.000000161 -0.000000682 0.000000377 41 1 0.000000067 -0.000000436 0.000000244 42 1 -0.000000449 0.000000667 -0.000000294 43 1 -0.000000002 0.000000708 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000021 Search for a local minimum. Step number 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 91 Trust test= 0.00D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -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 0 Eigenvalues --- 0.00037 0.00241 0.00568 0.00614 0.01061 Eigenvalues --- 0.01281 0.01342 0.01517 0.01587 0.01793 Eigenvalues --- 0.01806 0.01834 0.01900 0.02021 0.02055 Eigenvalues --- 0.02062 0.02072 0.02123 0.02128 0.02166 Eigenvalues --- 0.02166 0.02171 0.02195 0.02201 0.02294 Eigenvalues --- 0.02368 0.02397 0.02453 0.02463 0.02509 Eigenvalues --- 0.02575 0.04003 0.04660 0.05388 0.05529 Eigenvalues --- 0.05750 0.06135 0.06509 0.07182 0.07326 Eigenvalues --- 0.08142 0.08336 0.09251 0.12631 0.13213 Eigenvalues --- 0.14841 0.15606 0.15835 0.15849 0.15966 Eigenvalues --- 0.15994 0.16006 0.16010 0.16016 0.16140 Eigenvalues --- 0.16286 0.16487 0.19186 0.21041 0.22017 Eigenvalues --- 0.22942 0.22989 0.23409 0.23594 0.23769 Eigenvalues --- 0.23947 0.24341 0.24695 0.24881 0.24934 Eigenvalues --- 0.25057 0.25356 0.25809 0.25972 0.26027 Eigenvalues --- 0.27017 0.30470 0.32348 0.33515 0.34332 Eigenvalues --- 0.34430 0.34894 0.35078 0.35265 0.35297 Eigenvalues --- 0.35318 0.35388 0.35415 0.35625 0.35789 Eigenvalues --- 0.35982 0.36010 0.36372 0.37355 0.40135 Eigenvalues --- 0.40724 0.41184 0.41556 0.42086 0.42358 Eigenvalues --- 0.43272 0.43706 0.44888 0.44973 0.45468 Eigenvalues --- 0.45875 0.46516 0.46721 0.46903 0.48584 Eigenvalues --- 0.49273 0.51337 0.51670 0.52249 0.53039 Eigenvalues --- 0.53778 0.54052 0.54389 0.56374 0.56972 Eigenvalues --- 0.60234 0.66518 1.26201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-5.32628476D-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= 3.73702122D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 -0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 -0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 -0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 -0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R32 2.04962 -0.00000 0.00000 0.00000 0.00000 2.04962 R33 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 -0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65013 0.00000 0.00000 0.00000 0.00000 2.65014 R43 2.70214 0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 0.00000 0.00000 0.00000 0.00000 2.61898 R45 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 -0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A3 1.78693 0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A7 2.24983 -0.00000 0.00000 -0.00000 -0.00000 2.24983 A8 1.95651 -0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 -0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 -0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 -0.00000 0.00000 -0.00000 -0.00000 1.93163 A16 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 0.00000 0.00000 -0.00000 -0.00000 1.91777 A18 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A19 1.88893 0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 -0.00000 0.00000 0.00000 0.00000 1.82875 A22 1.95189 -0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A24 1.90507 0.00000 0.00000 0.00000 0.00000 1.90507 A25 1.95144 0.00000 0.00000 0.00000 0.00000 1.95144 A26 1.86713 -0.00000 0.00000 -0.00000 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2.09261 A64 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A65 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A68 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00679 -0.00000 0.00000 0.00000 0.00000 -0.00679 D2 3.07904 0.00000 0.00000 0.00000 0.00000 3.07904 D3 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D4 3.12417 -0.00000 0.00000 -0.00001 -0.00001 3.12417 D5 -2.87971 0.00000 0.00000 0.00000 0.00000 -2.87971 D6 -0.81821 0.00000 0.00000 0.00000 0.00000 -0.81821 D7 1.28149 -0.00000 0.00000 -0.00000 -0.00000 1.28149 D8 0.00389 -0.00000 0.00000 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0.00000 0.00000 -3.10546 D64 0.09118 -0.00000 0.00000 0.00000 0.00000 0.09118 D65 0.09010 0.00000 0.00000 0.00000 0.00000 0.09010 D66 -2.99644 0.00000 0.00000 0.00000 0.00000 -2.99644 D67 -0.03922 -0.00000 0.00000 -0.00000 -0.00000 -0.03922 D68 3.04468 -0.00000 0.00000 -0.00000 -0.00000 3.04468 D69 3.04017 -0.00000 0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 0.00000 0.00000 0.00000 0.00000 -0.04410 D71 0.07166 0.00000 0.00000 0.00001 0.00001 0.07166 D72 -3.13024 0.00000 0.00000 0.00001 0.00001 -3.13024 D73 -3.07123 -0.00000 0.00000 0.00000 0.00000 -3.07123 D74 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D75 0.00763 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13341 D77 -3.11538 0.00000 0.00000 0.00001 0.00001 -3.11537 D78 0.01041 -0.00000 0.00000 0.00000 0.00000 0.01041 D79 -2.98342 0.00000 0.00000 0.00005 0.00005 -2.98337 D80 0.15599 0.00000 0.00000 0.00005 0.00005 0.15604 D81 0.17477 0.00000 0.00000 0.00005 0.00005 0.17482 D82 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-0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.283628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184291 5.327268 7.763833 2 9 0 -0.091067 7.405871 1.286594 3 9 0 2.995570 10.136955 4.854867 4 8 0 2.694555 5.903334 5.077579 5 1 0 1.744051 5.734026 5.026045 6 7 0 4.827391 6.201744 1.542010 7 7 0 4.811182 8.212060 2.581776 8 7 0 4.680982 7.209789 3.479003 9 7 0 1.876924 7.709043 8.781206 10 7 0 -0.081275 9.166749 15.977928 11 6 0 4.898782 7.555531 1.439848 12 6 0 4.681032 6.023320 2.841287 13 6 0 4.408469 7.491492 4.862913 14 6 0 2.904480 7.296046 5.174689 15 6 0 2.055722 8.087005 4.125166 16 6 0 1.302608 7.385025 3.180522 17 6 0 0.628561 8.093686 2.194406 18 6 0 0.631424 9.492807 2.165054 19 6 0 1.414046 10.162249 3.082700 20 6 0 2.129870 9.476744 4.024089 21 6 0 2.547335 7.824943 6.503934 22 6 0 2.193399 7.100948 7.629116 23 6 0 1.759420 5.486596 9.392352 24 6 0 1.643069 6.831175 9.767295 25 6 0 1.278259 7.310263 11.107850 26 6 0 1.209718 6.440084 12.204943 27 6 0 0.859475 6.913510 13.460354 28 6 0 0.573976 8.275062 13.633219 29 6 0 0.643946 9.155315 12.543742 30 6 0 0.994613 8.671399 11.293305 31 6 0 0.212707 8.767197 14.926250 32 1 0 5.026479 8.072728 0.498825 33 1 0 4.572958 5.083869 3.362208 34 1 0 1.278161 6.302168 3.151703 35 1 0 -0.021729 10.001344 1.456151 36 1 0 2.557283 8.902116 6.630348 37 1 0 1.596404 4.609770 10.005155 38 1 0 1.441316 5.386087 12.091002 39 1 0 0.809380 6.238538 14.308301 40 1 0 0.422239 10.208164 12.684322 41 1 0 1.051675 9.341824 10.442544 42 1 0 4.706690 8.519514 5.056601 43 1 0 4.980627 6.812642 5.499961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173038 0.000000 3 F 5.679202 5.451488 0.000000 4 O 2.794312 4.938510 4.250148 0.000000 5 H 2.802631 4.488454 4.580544 0.966840 0.000000 6 N 6.816287 5.070147 5.460446 4.139842 4.675923 7 N 6.486624 5.134148 3.488353 4.004917 4.639224 8 N 5.304443 5.255240 3.647179 2.864989 3.632737 9 N 2.608137 7.754619 4.749975 4.200710 4.244948 10 N 9.345895 14.796489 11.581483 11.712075 11.621494 11 C 7.233698 4.994444 4.684903 4.563053 5.111851 12 C 5.563241 5.205905 4.880295 2.993574 3.671882 13 C 4.248078 5.748323 2.999137 2.346450 3.196002 14 C 3.331429 4.909445 2.860305 1.411788 1.951563 15 C 4.568651 3.623553 2.370247 2.466499 2.538746 16 C 5.100830 2.351538 3.639048 2.780603 2.515279 17 C 6.410294 1.347248 4.105573 4.168772 3.851038 18 C 7.149086 2.376759 3.638572 5.061979 4.853004 19 C 6.773723 3.617869 2.375381 4.874177 4.847128 20 C 5.586304 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861520 2.875019 2.397654 2.683534 22 C 1.778812 6.748285 4.190141 2.862827 2.974284 23 C 1.690555 8.532950 6.613824 4.434570 4.373339 24 C 2.562912 8.675240 6.073663 4.894890 4.867585 25 C 3.991944 9.916717 7.073836 6.352127 6.299987 26 C 4.680985 11.037896 8.419011 7.300148 7.233299 27 C 6.059840 12.220736 9.434400 8.640538 8.562197 28 C 6.762566 12.395037 9.294635 9.128030 9.050380 29 C 6.314598 11.415962 8.100158 8.397855 8.332540 30 C 5.005569 10.144680 6.899650 7.013361 6.961922 31 C 8.186604 13.710788 10.538184 10.552611 10.467053 32 H 8.270182 5.220589 5.230748 5.577556 6.061319 33 H 5.013908 5.608297 5.499987 2.672530 3.345710 34 H 4.800338 2.563509 4.533856 2.423684 2.013206 35 H 8.154775 2.601929 4.546840 6.106278 5.837133 36 H 3.768746 6.148839 2.206639 3.379739 3.643066 37 H 2.425684 9.310159 7.683287 5.211550 5.106593 38 H 4.390885 11.097881 8.794777 7.143266 7.079995 39 H 6.749138 13.104897 10.456792 9.427220 9.342827 40 H 7.151167 11.748385 8.241813 9.030920 8.967402 41 H 4.957315 9.427895 5.969347 6.580663 6.544773 42 H 4.886925 6.202550 2.363206 3.300534 4.066585 43 H 3.892421 6.620155 3.925258 2.496271 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961355 6.877197 6.018750 0.000000 10 N 15.533254 14.293511 13.517836 7.599490 0.000000 11 C 1.359511 1.320115 2.079694 7.940449 15.451626 12 C 1.319613 2.207911 1.346993 6.781395 14.322431 13 C 3.587108 2.425899 1.438342 4.670018 12.104042 14 C 4.253404 3.346310 2.457387 3.772719 11.363284 15 C 4.231909 3.160736 2.842362 4.674777 12.092170 16 C 4.063123 3.654117 3.396057 5.639370 12.994740 17 C 4.651370 4.202188 4.342070 6.715080 13.843439 18 C 5.368931 4.391394 4.830895 6.964665 13.835091 19 C 5.450711 3.949012 4.421193 6.221370 13.019750 20 C 4.915584 3.296836 3.456064 5.081232 12.160572 21 C 5.696852 4.545128 3.752475 2.376732 9.923033 22 C 6.693232 5.793359 4.839768 1.340615 8.896310 23 C 8.458828 7.945147 6.817083 2.307938 7.765403 24 C 8.842591 7.973423 6.993917 1.340788 6.855671 25 C 10.263063 9.273011 8.353917 2.435303 5.386328 26 C 11.262439 10.426687 9.422534 3.711792 4.830815 27 C 12.581649 11.646703 10.692009 4.854122 3.507175 28 C 12.984126 11.836059 11.005018 5.055698 2.592705 29 C 12.135193 10.839574 10.111985 4.215283 3.509944 30 C 10.764625 9.521971 8.762930 2.831120 4.832038 31 C 14.388007 13.184847 12.386705 6.453749 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336727 33 H 2.151163 3.232863 2.131864 6.597400 14.053049 34 H 3.898491 4.056444 3.536961 5.833449 13.212340 35 H 6.161030 5.274997 5.830968 7.906703 14.545861 36 H 6.191655 4.684782 4.159933 2.551960 9.716443 37 H 9.197744 8.855386 7.672378 3.343985 7.697705 38 H 11.109097 10.476999 9.380184 4.067017 5.632040 39 H 13.383720 12.546737 11.541504 5.818145 3.486450 40 H 12.633602 11.194137 10.576627 4.857574 3.490832 41 H 10.165414 8.786464 8.136851 2.471245 5.652849 42 H 4.211767 2.496038 2.050575 4.747328 11.942315 43 H 4.007749 3.240816 2.081294 4.604680 11.872340 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946693 3.577624 2.536597 1.564450 0.000000 16 C 3.998935 3.658288 3.533857 2.559417 1.397250 17 C 4.369640 4.596454 4.665970 3.833813 2.400972 18 C 4.742289 5.375310 5.054678 4.364682 2.801239 19 C 4.651594 5.278467 4.389610 3.848757 2.409382 20 C 4.246909 4.453492 3.136378 2.584443 1.395382 21 C 5.589888 4.605810 2.503589 1.474509 2.443132 22 C 6.769991 5.502082 3.565241 2.562794 3.642655 23 C 8.796499 7.193076 5.617196 4.730111 5.881596 24 C 8.970548 7.606013 5.668899 4.785320 5.794913 25 C 10.326597 9.031675 6.987868 6.152008 7.068639 26 C 11.434189 9.995087 8.077306 7.282126 8.289203 27 C 12.697273 11.320835 9.319089 8.542870 9.484400 28 C 12.957622 11.764525 9.603936 8.828162 9.624657 29 C 11.998308 10.965632 8.714074 7.929051 8.602722 30 C 10.657313 9.593676 7.375401 6.555658 7.269779 31 C 14.328659 13.173500 10.977367 10.222665 10.978287 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196458 3.428359 3.760527 2.779421 2.176666 35 H 5.494879 6.313417 6.126340 5.450583 3.886404 36 H 5.851256 5.211023 2.922427 2.195211 2.681774 37 H 9.640938 7.926793 6.531055 5.679837 6.846635 38 H 11.406473 9.821357 8.092095 7.322853 8.433683 39 H 13.566678 12.104892 10.185219 9.430304 10.424320 40 H 12.390081 11.512410 9.189384 8.428318 8.968096 41 H 9.951865 9.053387 6.769348 5.947133 6.518585 42 H 3.747941 3.337553 1.087787 2.181463 2.842933 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576023 4.725034 5.027759 4.295601 3.008713 22 C 4.545789 5.741979 6.165771 5.536141 4.317947 23 C 6.511493 7.738616 8.340020 7.860835 6.699012 24 C 6.618779 7.744146 8.117991 7.472102 6.341958 25 C 7.927718 8.971363 9.227974 8.517940 7.456444 26 C 9.074234 10.162824 10.509659 9.854521 8.774643 27 C 10.300177 11.329948 11.588295 10.888414 9.860384 28 C 10.515795 11.440381 11.532780 10.750844 9.808172 29 C 9.551840 10.403656 10.384182 9.545590 8.654235 30 C 8.219907 9.124566 9.172327 8.355393 7.401277 31 C 11.876886 12.756426 12.788665 11.985786 11.092164 32 H 4.640221 4.713504 4.910138 4.908379 4.773793 33 H 4.002938 5.097158 6.033871 5.987219 5.069923 34 H 1.083516 2.132588 3.401752 3.863088 3.400647 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972037 4.904193 4.898643 3.934557 2.702863 37 H 7.373193 8.607101 9.286680 8.876016 7.729501 38 H 9.132998 10.292438 10.772443 10.196175 9.070980 39 H 11.197552 12.256456 12.573002 11.906941 10.862536 40 H 9.953260 10.702893 10.545639 9.652820 8.857236 41 H 7.525224 8.352763 8.289527 7.414292 6.509783 42 H 4.049014 5.000462 5.090789 4.175688 2.936388 43 H 4.385800 5.613220 6.100856 5.457428 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017355 4.726792 3.020262 2.506567 1.401971 27 C 7.216049 5.984799 4.403933 3.776173 2.422203 28 C 7.411036 6.328533 5.212079 4.262997 2.793625 29 C 6.470863 5.547502 4.963370 3.756133 2.422469 30 C 5.105439 4.162894 3.787020 2.477020 1.402691 31 C 8.790548 7.742589 6.616546 5.692885 4.223533 32 H 6.501453 7.733806 9.821231 9.944519 11.277497 33 H 4.635416 5.285586 6.666396 7.256891 8.706713 34 H 3.894496 4.639282 6.312089 6.646733 8.019759 35 H 6.067694 7.171094 9.302619 9.049676 10.103820 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934248 38 H 6.195694 4.838884 2.719192 2.743829 2.166940 39 H 8.151399 6.875374 5.063057 4.654782 3.407539 40 H 6.956506 6.192488 5.909172 4.626395 3.408206 41 H 4.477787 3.773651 4.057904 2.666284 2.149701 42 H 2.690728 3.866109 6.056710 5.867444 7.059323 43 H 2.820217 3.519242 5.223532 5.417543 6.738218 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429910 2.452131 3.717370 32 H 12.420403 13.664148 13.870041 12.863073 11.538421 33 H 9.557441 10.913757 11.474722 10.784915 9.411548 34 H 9.054550 10.335247 10.688796 9.836314 8.484064 35 H 11.390152 12.426268 12.313241 11.139729 9.978542 36 H 6.241286 7.313418 7.305265 6.220386 4.923244 37 H 2.887670 4.217662 5.257620 5.292785 4.303291 38 H 1.085141 2.132296 3.387756 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413008 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225062 9.381011 9.523521 8.542097 7.259412 43 H 7.701646 8.964482 9.365209 8.597080 7.273660 31 32 33 34 35 31 C 0.000000 32 H 15.225153 0.000000 33 H 12.895959 4.163883 0.000000 34 H 12.076900 4.921639 3.519127 0.000000 35 H 13.528549 5.488209 6.994695 4.271827 0.000000 36 H 8.621904 6.661861 5.415044 4.527346 5.884889 37 H 6.589081 10.683062 7.294751 7.066492 10.235863 38 H 4.580395 12.427792 9.278490 8.987597 11.685082 39 H 2.670579 14.555061 11.632486 11.166624 13.417421 40 H 2.673299 13.200207 11.418786 10.337322 11.238848 41 H 4.597574 10.783656 8.981135 7.902352 9.074272 42 H 10.847451 4.590774 3.833081 4.505560 6.125112 43 H 10.742824 5.157643 2.779359 4.413972 7.179399 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589885 2.231026 0.000000 39 H 8.312687 4.667907 2.458136 0.000000 40 H 6.550937 6.316534 4.964169 4.306403 0.000000 41 H 4.122261 4.783343 4.303149 4.963181 2.484412 42 H 2.691285 7.031939 8.364439 10.294942 8.910117 43 H 3.393564 6.049991 7.616010 9.762979 9.160978 41 42 43 41 H 0.000000 42 H 6.560771 0.000000 43 H 6.801658 1.784663 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): 0.3397137 0.0578701 0.0550343 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 2815.7466388993 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7018069624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000036 0.000021 -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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1157. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2320 24. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2578 1766. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 6 cycles NFock= 6 Conv=0.87D-09 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000027 -0.000000123 2 9 -0.000000705 -0.000000221 0.000000279 3 9 -0.000000914 0.000000259 -0.000000015 4 8 0.000000156 0.000000189 -0.000000166 5 1 0.000000172 0.000000014 -0.000000039 6 7 -0.000000403 0.000000888 -0.000000423 7 7 -0.000000718 0.000000813 -0.000000304 8 7 -0.000000358 0.000000739 -0.000000360 9 7 0.000000223 -0.000000151 0.000000051 10 7 0.000000845 -0.000000976 0.000000403 11 6 -0.000000716 0.000000909 -0.000000375 12 6 -0.000000191 0.000000805 -0.000000400 13 6 -0.000000232 0.000000598 -0.000000332 14 6 -0.000000212 0.000000289 -0.000000112 15 6 -0.000000481 0.000000153 0.000000044 16 6 -0.000000454 -0.000000019 0.000000096 17 6 -0.000000750 -0.000000124 0.000000224 18 6 -0.000001070 -0.000000081 0.000000301 19 6 -0.000001045 -0.000000030 0.000000308 20 6 -0.000000759 0.000000222 0.000000101 21 6 -0.000000105 0.000000104 -0.000000025 22 6 0.000000205 -0.000000046 -0.000000070 23 6 0.000000805 -0.000000223 -0.000000067 24 6 0.000000537 -0.000000268 0.000000060 25 6 0.000000618 -0.000000402 0.000000085 26 6 0.000000949 -0.000000487 0.000000110 27 6 0.000000995 -0.000000547 0.000000163 28 6 0.000000735 -0.000000708 0.000000279 29 6 0.000000393 -0.000000695 0.000000347 30 6 0.000000328 -0.000000476 0.000000243 31 6 0.000000834 -0.000000916 0.000000170 32 1 -0.000000956 0.000000985 -0.000000357 33 1 0.000000103 0.000000731 -0.000000451 34 1 -0.000000205 -0.000000006 0.000000045 35 1 -0.000001277 -0.000000203 0.000000396 36 1 -0.000000338 0.000000108 0.000000021 37 1 0.000001096 -0.000000305 -0.000000069 38 1 0.000001189 -0.000000451 -0.000000021 39 1 0.000001291 -0.000000687 0.000000087 40 1 0.000000183 -0.000000713 0.000000359 41 1 0.000000079 -0.000000436 0.000000235 42 1 -0.000000465 0.000000679 -0.000000286 43 1 -0.000000017 0.000000715 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001291 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000020 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 92 DE= -3.37D-11 DEPred=-3.28D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -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 0 Eigenvalues --- 0.00034 0.00249 0.00567 0.00611 0.01064 Eigenvalues --- 0.01289 0.01344 0.01525 0.01586 0.01794 Eigenvalues --- 0.01812 0.01834 0.01903 0.02023 0.02055 Eigenvalues --- 0.02062 0.02075 0.02123 0.02128 0.02166 Eigenvalues --- 0.02167 0.02173 0.02195 0.02201 0.02294 Eigenvalues --- 0.02368 0.02395 0.02454 0.02464 0.02509 Eigenvalues --- 0.02575 0.04007 0.04666 0.05395 0.05534 Eigenvalues --- 0.05752 0.06168 0.06527 0.07169 0.07324 Eigenvalues --- 0.08150 0.08336 0.09262 0.12636 0.13209 Eigenvalues --- 0.14879 0.15634 0.15835 0.15859 0.15966 Eigenvalues --- 0.15994 0.16006 0.16010 0.16016 0.16143 Eigenvalues --- 0.16286 0.16482 0.19220 0.21149 0.22019 Eigenvalues --- 0.22957 0.22991 0.23418 0.23605 0.23769 Eigenvalues --- 0.23948 0.24354 0.24702 0.24875 0.24935 Eigenvalues --- 0.25058 0.25360 0.25814 0.25976 0.26025 Eigenvalues --- 0.27012 0.30485 0.32418 0.33515 0.34330 Eigenvalues --- 0.34443 0.34894 0.35086 0.35266 0.35298 Eigenvalues --- 0.35319 0.35388 0.35415 0.35626 0.35792 Eigenvalues --- 0.35983 0.36010 0.36386 0.37485 0.40133 Eigenvalues --- 0.40735 0.41212 0.41572 0.42096 0.42358 Eigenvalues --- 0.43278 0.43704 0.44902 0.44997 0.45470 Eigenvalues --- 0.45883 0.46518 0.46735 0.46904 0.48590 Eigenvalues --- 0.49273 0.51339 0.51720 0.52250 0.53037 Eigenvalues --- 0.53782 0.54047 0.54399 0.56406 0.57039 Eigenvalues --- 0.60254 0.66582 1.26203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.49782180D-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= 3.41086807D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 0.00000 0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 -0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R39 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R42 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65013 R43 2.70214 -0.00000 0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 -0.00000 0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 0.00000 0.00000 0.00000 0.00000 1.78693 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91656 0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 0.00000 0.00000 -0.00000 -0.00000 2.24983 A8 1.95651 0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 -0.00000 0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 A12 1.92522 0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 -0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 -0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 -0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 -0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90507 -0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 -0.00000 0.00000 -0.00000 -0.00000 1.95144 A26 1.86712 0.00000 0.00000 0.00000 0.00000 1.86713 A27 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A28 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A29 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A30 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A31 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A32 2.07156 -0.00000 0.00000 0.00000 0.00000 2.07156 A33 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A34 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A35 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A36 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A37 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 A38 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A39 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A40 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A43 2.22333 0.00000 0.00000 -0.00000 -0.00000 2.22333 A44 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A45 2.01210 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2.09261 A64 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A65 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A66 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A67 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A68 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A69 2.10295 -0.00000 0.00000 -0.00000 -0.00000 2.10295 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A72 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D2 3.07904 -0.00000 0.00000 0.00000 0.00000 3.07904 D3 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12417 0.00000 0.00000 0.00001 0.00001 3.12418 D5 -2.87971 -0.00000 0.00000 -0.00000 -0.00000 -2.87971 D6 -0.81821 -0.00000 0.00000 -0.00000 -0.00000 -0.81821 D7 1.28149 0.00000 0.00000 0.00000 0.00000 1.28149 D8 0.00389 -0.00000 0.00000 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0.01234 D27 -3.07621 0.00000 0.00000 -0.00000 -0.00000 -3.07621 D28 -0.01292 -0.00000 0.00000 0.00000 0.00000 -0.01292 D29 -3.13961 -0.00000 0.00000 -0.00001 -0.00001 -3.13961 D30 1.20773 -0.00000 0.00000 -0.00000 -0.00000 1.20772 D31 -0.88532 0.00000 0.00000 -0.00000 -0.00000 -0.88532 D32 -2.94760 -0.00000 0.00000 -0.00000 -0.00000 -2.94760 D33 -2.99460 0.00000 0.00000 -0.00000 -0.00000 -2.99460 D34 1.19554 0.00000 0.00000 -0.00000 -0.00000 1.19554 D35 -0.86674 -0.00000 0.00000 -0.00000 -0.00000 -0.86674 D36 -0.89469 -0.00000 0.00000 -0.00000 -0.00000 -0.89469 D37 -2.98774 0.00000 0.00000 -0.00000 -0.00000 -2.98774 D38 1.23317 -0.00000 0.00000 -0.00000 -0.00000 1.23317 D39 -0.08496 -0.00000 0.00000 -0.00000 -0.00000 -0.08496 D40 -3.11751 0.00000 0.00000 -0.00000 -0.00000 -3.11752 D41 1.93043 -0.00000 0.00000 -0.00001 -0.00001 1.93042 D42 -1.10213 0.00000 0.00000 -0.00000 -0.00000 -1.10213 D43 -2.23833 -0.00000 0.00000 -0.00001 -0.00001 -2.23834 D44 1.01230 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D106 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.924549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184301 5.327270 7.763834 2 9 0 -0.091042 7.405831 1.286563 3 9 0 2.995521 10.136963 4.854865 4 8 0 2.694559 5.903338 5.077581 5 1 0 1.744056 5.734020 5.026044 6 7 0 4.827413 6.201759 1.542025 7 7 0 4.811175 8.212079 2.581783 8 7 0 4.680981 7.209810 3.479014 9 7 0 1.876907 7.709042 8.781206 10 7 0 -0.081240 9.166751 15.977939 11 6 0 4.898789 7.555546 1.439859 12 6 0 4.681048 6.023338 2.841303 13 6 0 4.408456 7.491515 4.862921 14 6 0 2.904467 7.296053 5.174689 15 6 0 2.055708 8.086999 4.125157 16 6 0 1.302614 7.385007 3.180506 17 6 0 0.628567 8.093657 2.194382 18 6 0 0.631412 9.492778 2.165027 19 6 0 1.414015 10.162232 3.082680 20 6 0 2.129838 9.476739 4.024078 21 6 0 2.547311 7.824948 6.503932 22 6 0 2.193387 7.100950 7.629116 23 6 0 1.759431 5.486595 9.392354 24 6 0 1.643065 6.831173 9.767296 25 6 0 1.278258 7.310259 11.107853 26 6 0 1.209647 6.440068 12.204932 27 6 0 0.859412 6.913495 13.460344 28 6 0 0.573992 8.275061 13.633226 29 6 0 0.644031 9.155327 12.543764 30 6 0 0.994689 8.671410 11.293325 31 6 0 0.212733 8.767198 14.926260 32 1 0 5.026486 8.072741 0.498834 33 1 0 4.572982 5.083888 3.362226 34 1 0 1.278181 6.302150 3.151689 35 1 0 -0.021738 10.001305 1.456115 36 1 0 2.557245 8.902122 6.630344 37 1 0 1.596434 4.609767 10.005159 38 1 0 1.441177 5.386057 12.090979 39 1 0 0.809260 6.238513 14.308279 40 1 0 0.422386 10.208187 12.684357 41 1 0 1.051805 9.341845 10.442576 42 1 0 4.706664 8.519541 5.056607 43 1 0 4.980618 6.812674 5.499975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173049 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802634 4.488458 4.580543 0.966840 0.000000 6 N 6.816280 5.070133 5.460455 4.139841 4.675923 7 N 6.486620 5.134136 3.488363 4.004916 4.639225 8 N 5.304437 5.255232 3.647186 2.864989 3.632738 9 N 2.608136 7.754639 4.749974 4.200709 4.244950 10 N 9.345898 14.796535 11.581474 11.712076 11.621504 11 C 7.233693 4.994430 4.684913 4.563052 5.111851 12 C 5.563234 5.205895 4.880302 2.993573 3.671883 13 C 4.248072 5.748318 2.999141 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568655 3.623553 2.370247 2.466499 2.538747 16 C 5.100838 2.351538 3.639048 2.780602 2.515281 17 C 6.410304 1.347248 4.105573 4.168771 3.851040 18 C 7.149095 2.376759 3.638572 5.061978 4.853005 19 C 6.773728 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861527 2.875018 2.397653 2.683533 22 C 1.778811 6.748299 4.190139 2.862826 2.974286 23 C 1.690555 8.532969 6.613823 4.434569 4.373342 24 C 2.562913 8.675263 6.073662 4.894890 4.867588 25 C 3.991945 9.916746 7.073833 6.352127 6.299993 26 C 4.680985 11.037901 8.419019 7.300149 7.233293 27 C 6.059841 12.220749 9.434405 8.640538 8.562195 28 C 6.762569 12.395077 9.294628 9.128031 9.050389 29 C 6.314601 11.416026 8.100142 8.397856 8.332558 30 C 5.005572 10.144742 6.899634 7.013362 6.961941 31 C 8.186606 13.710832 10.538176 10.552612 10.467062 32 H 8.270178 5.220573 5.230758 5.577555 6.061319 33 H 5.013899 5.608290 5.499993 2.672530 3.345712 34 H 4.800346 2.563509 4.533856 2.423682 2.013210 35 H 8.154786 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148846 2.206637 3.379738 3.643065 37 H 2.425683 9.310180 7.683285 5.211547 5.106596 38 H 4.390885 11.097864 8.794796 7.143269 7.079980 39 H 6.749138 13.104894 10.456801 9.427220 9.342818 40 H 7.151171 11.748468 8.241787 9.030921 8.967427 41 H 4.957319 9.427980 5.969318 6.580664 6.544802 42 H 4.886920 6.202544 2.363210 3.300534 4.066585 43 H 3.892412 6.620151 3.925261 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533244 14.293499 13.517822 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451616 12 C 1.319613 2.207911 1.346993 6.781390 14.322418 13 C 3.587108 2.425899 1.438342 4.670012 12.104025 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231908 3.160735 2.842361 4.674785 12.092182 16 C 4.063116 3.654110 3.396051 5.639383 12.994766 17 C 4.651361 4.202179 4.342064 6.715097 13.843475 18 C 5.368925 4.391388 4.830891 6.964682 13.835126 19 C 5.450711 3.949011 4.421192 6.221383 13.019772 20 C 4.915587 3.296839 3.456066 5.081239 12.160582 21 C 5.696852 4.545129 3.752475 2.376732 9.923031 22 C 6.693229 5.793357 4.839764 1.340615 8.896309 23 C 8.458820 7.945142 6.817075 2.307937 7.765407 24 C 8.842586 7.973420 6.993911 1.340788 6.855672 25 C 10.263057 9.273006 8.353910 2.435302 5.386328 26 C 11.262443 10.426697 9.422543 3.711797 4.830815 27 C 12.581651 11.646709 10.692014 4.854125 3.507174 28 C 12.984118 11.836050 11.005006 5.055697 2.592704 29 C 12.135177 10.839551 10.111959 4.215278 3.509944 30 C 10.764609 9.521949 8.762904 2.831114 4.832038 31 C 14.387998 13.184837 12.386692 6.453747 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336720 33 H 2.151163 3.232863 2.131864 6.597393 14.053034 34 H 3.898480 4.056435 3.536952 5.833462 13.212367 35 H 6.161023 5.274989 5.830963 7.906724 14.545906 36 H 6.191657 4.684784 4.159935 2.551961 9.716437 37 H 9.197733 8.855378 7.672367 3.343985 7.697714 38 H 11.109113 10.477026 9.380210 4.067028 5.632039 39 H 13.383727 12.546752 11.541518 5.818150 3.486450 40 H 12.633578 11.194102 10.576589 4.857566 3.490832 41 H 10.165390 8.786427 8.136811 2.471232 5.652848 42 H 4.211767 2.496038 2.050575 4.747322 11.942294 43 H 4.007749 3.240816 2.081294 4.604668 11.872313 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998927 3.658282 3.533854 2.559416 1.397250 17 C 4.369630 4.596448 4.665966 3.833813 2.400972 18 C 4.742282 5.375306 5.054676 4.364681 2.801239 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443136 22 C 6.769989 5.502078 3.565236 2.562794 3.642660 23 C 8.796494 7.193067 5.617188 4.730111 5.881602 24 C 8.970544 7.606006 5.668892 4.785321 5.794921 25 C 10.326593 9.031667 6.987859 6.152008 7.068649 26 C 11.434197 9.995091 8.077317 7.282132 8.289208 27 C 12.697278 11.320836 9.319094 8.542874 9.484406 28 C 12.957615 11.764514 9.603922 8.828161 9.624668 29 C 11.998291 10.965611 8.714042 7.929045 8.602738 30 C 10.657295 9.593655 7.375368 6.555652 7.269796 31 C 14.328650 13.173488 10.977351 10.222663 10.978299 32 H 1.081353 3.131539 4.445789 5.193248 4.687850 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196447 3.428349 3.760522 2.779420 2.176666 35 H 5.494870 6.313412 6.126336 5.450583 3.886404 36 H 5.851259 5.211024 2.922427 2.195211 2.681777 37 H 9.640930 7.926781 6.531045 5.679835 6.846642 38 H 11.406494 9.821375 8.092127 7.322866 8.433686 39 H 13.566689 12.104900 10.185235 9.430311 10.424323 40 H 12.390054 11.512380 9.189338 8.428308 8.968115 41 H 9.951837 9.053356 6.769296 5.947122 6.518607 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576028 4.725040 5.027765 4.295604 3.008716 22 C 4.545799 5.741990 6.165782 5.536149 4.317952 23 C 6.511505 7.738632 8.340035 7.860844 6.699018 24 C 6.618794 7.744165 8.118010 7.472115 6.341965 25 C 7.927737 8.971387 9.227998 8.517956 7.456453 26 C 9.074239 10.162830 10.509666 9.854529 8.774651 27 C 10.300185 11.329959 11.588308 10.888424 9.860392 28 C 10.515819 11.440413 11.532811 10.750864 9.808181 29 C 9.551877 10.403706 10.384230 9.545619 8.654246 30 C 8.219944 9.124615 9.172374 8.355422 7.401289 31 C 11.876911 12.756460 12.788699 11.985807 11.092173 32 H 4.640213 4.713493 4.910130 4.908379 4.773796 33 H 4.002934 5.097154 6.033868 5.987219 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972042 4.904199 4.898649 3.934561 2.702866 37 H 7.373206 8.607118 9.286697 8.876027 7.729506 38 H 9.132991 10.292427 10.772437 10.196177 9.070988 39 H 11.197552 12.256456 12.573005 11.906946 10.862542 40 H 9.953307 10.702958 10.545701 9.652856 8.857248 41 H 7.525276 8.352832 8.289592 7.414330 6.509798 42 H 4.049009 5.000458 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224287 1.400718 0.000000 25 C 4.803280 3.603178 2.549552 1.469592 0.000000 26 C 6.017362 4.726797 3.020260 2.506568 1.401971 27 C 7.216054 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212083 4.262998 2.793626 29 C 6.470855 5.547499 4.963376 3.756133 2.422470 30 C 5.105431 4.162890 3.787026 2.477020 1.402691 31 C 8.790546 7.742589 6.616550 5.692885 4.223534 32 H 6.501454 7.733805 9.821227 9.944517 11.277494 33 H 4.635414 5.285580 6.666385 7.256883 8.706703 34 H 3.894500 4.639292 6.312102 6.646748 8.019778 35 H 6.067701 7.171107 9.302637 9.049698 10.103849 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934251 38 H 6.195710 4.838894 2.719185 2.743833 2.166941 39 H 8.151407 6.875379 5.063055 4.654783 3.407539 40 H 6.956493 6.192482 5.909180 4.626395 3.408206 41 H 4.477771 3.773643 4.057912 2.666283 2.149701 42 H 2.690727 3.866104 6.056703 5.867437 7.059314 43 H 2.820214 3.519232 5.223518 5.417530 6.738201 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794165 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420411 13.664154 13.870036 12.863057 11.538407 33 H 9.557442 10.913756 11.474710 10.784893 9.411526 34 H 9.054553 10.335254 10.688821 9.836353 8.484102 35 H 11.390162 12.426283 12.313280 11.139789 9.978600 36 H 6.241295 7.313424 7.305262 6.220373 4.923231 37 H 2.887665 4.217662 5.257628 5.292798 4.303302 38 H 1.085140 2.132294 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225077 9.381020 9.523505 8.542057 7.259372 43 H 7.701656 8.964485 9.365186 8.597033 7.273612 31 32 33 34 35 31 C 0.000000 32 H 15.225147 0.000000 33 H 12.895946 4.163883 0.000000 34 H 12.076926 4.921628 3.519119 0.000000 35 H 13.528592 5.488198 6.994691 4.271828 0.000000 36 H 8.621899 6.661865 5.415044 4.527350 5.884897 37 H 6.589089 10.683055 7.294737 7.066505 10.235884 38 H 4.580393 12.427813 9.278504 8.987585 11.685074 39 H 2.670579 14.555073 11.632491 11.166621 13.417425 40 H 2.673300 13.200183 11.418757 10.337372 11.238926 41 H 4.597573 10.783632 8.981105 7.902406 9.074352 42 H 10.847432 4.590774 3.833081 4.505555 6.125108 43 H 10.742799 5.157643 2.779359 4.413968 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589905 2.231003 0.000000 39 H 8.312698 4.667901 2.458134 0.000000 40 H 6.550916 6.316550 4.964168 4.306403 0.000000 41 H 4.122234 4.783358 4.303150 4.963180 2.484411 42 H 2.691286 7.031929 8.364479 10.294964 8.910058 43 H 3.393562 6.049974 7.616049 9.762997 9.160913 41 42 43 41 H 0.000000 42 H 6.560704 0.000000 43 H 6.801586 1.784663 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): 0.3397144 0.0578700 0.0550342 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 2815.7464787221 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016467989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000058 -0.000033 0.000017 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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2057 651. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2527 346. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000633 -0.000000027 -0.000000195 2 9 -0.000000707 -0.000000219 0.000000288 3 9 -0.000000862 0.000000262 -0.000000011 4 8 0.000000090 0.000000209 -0.000000150 5 1 0.000000193 0.000000001 -0.000000045 6 7 -0.000000383 0.000000884 -0.000000440 7 7 -0.000000718 0.000000819 -0.000000311 8 7 -0.000000373 0.000000735 -0.000000368 9 7 0.000000234 -0.000000149 -0.000000044 10 7 0.000000839 -0.000000984 0.000000377 11 6 -0.000000719 0.000000911 -0.000000373 12 6 -0.000000200 0.000000796 -0.000000386 13 6 -0.000000236 0.000000625 -0.000000292 14 6 -0.000000139 0.000000237 -0.000000069 15 6 -0.000000489 0.000000165 0.000000030 16 6 -0.000000451 -0.000000008 0.000000105 17 6 -0.000000734 -0.000000106 0.000000234 18 6 -0.000001019 -0.000000041 0.000000318 19 6 -0.000001097 -0.000000063 0.000000232 20 6 -0.000000830 0.000000201 0.000000123 21 6 -0.000000112 0.000000104 -0.000000039 22 6 0.000000220 -0.000000004 0.000000001 23 6 0.000000807 -0.000000256 -0.000000037 24 6 0.000000558 -0.000000232 0.000000043 25 6 0.000000621 -0.000000400 0.000000106 26 6 0.000000968 -0.000000525 0.000000099 27 6 0.000001032 -0.000000615 0.000000158 28 6 0.000000734 -0.000000706 0.000000252 29 6 0.000000379 -0.000000647 0.000000291 30 6 0.000000322 -0.000000460 0.000000210 31 6 0.000000804 -0.000000865 0.000000314 32 1 -0.000000965 0.000000982 -0.000000355 33 1 0.000000092 0.000000737 -0.000000455 34 1 -0.000000210 -0.000000004 0.000000054 35 1 -0.000001278 -0.000000217 0.000000425 36 1 -0.000000332 0.000000088 0.000000008 37 1 0.000001068 -0.000000331 -0.000000047 38 1 0.000001198 -0.000000449 -0.000000035 39 1 0.000001296 -0.000000699 0.000000102 40 1 0.000000167 -0.000000701 0.000000359 41 1 0.000000062 -0.000000443 0.000000233 42 1 -0.000000448 0.000000674 -0.000000289 43 1 -0.000000016 0.000000721 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001296 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000018 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 93 DE= -7.73D-12 DEPred=-4.92D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -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 0 Eigenvalues --- 0.00043 0.00221 0.00569 0.00609 0.01062 Eigenvalues --- 0.01277 0.01335 0.01518 0.01586 0.01793 Eigenvalues --- 0.01803 0.01833 0.01904 0.02023 0.02055 Eigenvalues --- 0.02062 0.02077 0.02123 0.02128 0.02166 Eigenvalues --- 0.02166 0.02172 0.02195 0.02201 0.02292 Eigenvalues --- 0.02369 0.02397 0.02452 0.02463 0.02514 Eigenvalues --- 0.02578 0.04013 0.04664 0.05392 0.05535 Eigenvalues --- 0.05751 0.06151 0.06524 0.07199 0.07322 Eigenvalues --- 0.08145 0.08336 0.09249 0.12630 0.13206 Eigenvalues --- 0.14891 0.15613 0.15841 0.15851 0.15966 Eigenvalues --- 0.15994 0.16006 0.16010 0.16016 0.16142 Eigenvalues --- 0.16284 0.16483 0.19174 0.21055 0.22020 Eigenvalues --- 0.22968 0.22992 0.23408 0.23596 0.23772 Eigenvalues --- 0.23948 0.24338 0.24698 0.24881 0.24935 Eigenvalues --- 0.25059 0.25359 0.25816 0.25980 0.26022 Eigenvalues --- 0.27007 0.30484 0.32411 0.33512 0.34337 Eigenvalues --- 0.34430 0.34895 0.35079 0.35266 0.35298 Eigenvalues --- 0.35320 0.35388 0.35415 0.35626 0.35797 Eigenvalues --- 0.35979 0.36012 0.36358 0.37373 0.40167 Eigenvalues --- 0.40721 0.41194 0.41571 0.42119 0.42356 Eigenvalues --- 0.43281 0.43697 0.44906 0.45006 0.45471 Eigenvalues --- 0.45901 0.46518 0.46726 0.46907 0.48611 Eigenvalues --- 0.49278 0.51354 0.51802 0.52253 0.53065 Eigenvalues --- 0.53832 0.54052 0.54411 0.56436 0.57073 Eigenvalues --- 0.60246 0.66552 1.26209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-5.66402493D-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: 0.31125 0.68875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 0.00000 -0.00000 0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 -0.00000 0.00000 -0.00000 1.82706 R6 2.66789 0.00000 -0.00000 0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 0.00000 -0.00000 0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 0.00000 0.00000 -0.00000 0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 0.00000 -0.00000 0.00000 2.71807 R13 2.53339 -0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 0.00000 -0.00000 0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 -0.00000 0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 -0.00000 0.00000 -0.00000 2.92596 R19 2.05562 0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 0.00000 -0.00000 0.00000 2.95638 R22 2.78642 -0.00000 -0.00000 0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 0.00000 2.63689 R25 2.62459 -0.00000 -0.00000 0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 0.00000 0.00000 -0.00000 0.00000 2.64454 R28 2.60667 -0.00000 -0.00000 0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 0.00000 -0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 0.00000 -0.00000 0.00000 -0.00000 2.64697 R34 2.04486 0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 0.00000 -0.00000 0.00000 -0.00000 2.77713 R36 2.64934 0.00000 -0.00000 0.00000 -0.00000 2.64934 R37 2.65070 0.00000 -0.00000 0.00000 -0.00000 2.65070 R38 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R39 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R41 2.05025 -0.00000 0.00000 -0.00000 0.00000 2.05025 R42 2.65013 0.00000 0.00000 -0.00000 0.00000 2.65013 R43 2.70214 -0.00000 0.00000 -0.00000 0.00000 2.70214 R44 2.61898 -0.00000 0.00000 -0.00000 0.00000 2.61898 R45 2.05051 -0.00000 0.00000 -0.00000 0.00000 2.05051 R46 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 0.00000 -0.00000 0.00000 -0.00000 1.55106 A2 1.89927 0.00000 0.00000 -0.00000 0.00000 1.89927 A3 1.78693 -0.00000 -0.00000 0.00000 -0.00000 1.78693 A4 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0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D97 3.13523 0.00000 -0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 -0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 -0.00000 0.00000 0.00220 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14147 D102 -0.00155 0.00000 -0.00000 0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 D105 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 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 0.000032 0.000004 NO Predicted change in Energy=-9.320232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184291 5.327270 7.763833 2 9 0 -0.091045 7.405859 1.286566 3 9 0 2.995545 10.136959 4.854867 4 8 0 2.694547 5.903337 5.077579 5 1 0 1.744042 5.734027 5.026044 6 7 0 4.827401 6.201747 1.542022 7 7 0 4.811181 8.212065 2.581784 8 7 0 4.680979 7.209795 3.479012 9 7 0 1.876911 7.709044 8.781206 10 7 0 -0.081252 9.166746 15.977937 11 6 0 4.898790 7.555533 1.439858 12 6 0 4.681035 6.023324 2.841299 13 6 0 4.408457 7.491500 4.862920 14 6 0 2.904467 7.296050 5.174688 15 6 0 2.055714 8.087005 4.125158 16 6 0 1.302612 7.385021 3.180508 17 6 0 0.628571 8.093678 2.194385 18 6 0 0.631429 9.492799 2.165031 19 6 0 1.414038 10.162244 3.082685 20 6 0 2.129856 9.476744 4.024081 21 6 0 2.547315 7.824946 6.503932 22 6 0 2.193387 7.100949 7.629115 23 6 0 1.759423 5.486596 9.392354 24 6 0 1.643065 6.831174 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209703 6.440078 12.204942 27 6 0 0.859465 6.913504 13.460355 28 6 0 0.573987 8.275060 13.633225 29 6 0 0.643972 9.155317 12.543753 30 6 0 0.994634 8.671401 11.293314 31 6 0 0.212725 8.767195 14.926258 32 1 0 5.026491 8.072729 0.498835 33 1 0 4.572961 5.083875 3.362220 34 1 0 1.278170 6.302164 3.151689 35 1 0 -0.021719 10.001332 1.456121 36 1 0 2.557256 8.902120 6.630346 37 1 0 1.596418 4.609769 10.005158 38 1 0 1.441282 5.386078 12.090997 39 1 0 0.809357 6.238530 14.308298 40 1 0 0.422282 10.208168 12.684337 41 1 0 1.051708 9.341829 10.442556 42 1 0 4.706674 8.519523 5.056608 43 1 0 4.980613 6.812653 5.499973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173052 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802634 4.488459 4.580543 0.966840 0.000000 6 N 6.816280 5.070134 5.460453 4.139841 4.675925 7 N 6.486619 5.134139 3.488361 4.004917 4.639226 8 N 5.304436 5.255233 3.647185 2.864989 3.632739 9 N 2.608137 7.754637 4.749974 4.200709 4.244949 10 N 9.345896 14.796527 11.581480 11.712075 11.621499 11 C 7.233693 4.994432 4.684911 4.563053 5.111853 12 C 5.563233 5.205895 4.880300 2.993574 3.671884 13 C 4.248070 5.748318 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860305 1.411788 1.951563 15 C 4.568656 3.623553 2.370247 2.466499 2.538748 16 C 5.100840 2.351538 3.639048 2.780602 2.515282 17 C 6.410306 1.347248 4.105573 4.168772 3.851041 18 C 7.149097 2.376759 3.638572 5.061979 4.853006 19 C 6.773730 3.617869 2.375381 4.874177 4.847129 20 C 5.586308 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861526 2.875018 2.397653 2.683532 22 C 1.778812 6.748298 4.190139 2.862826 2.974285 23 C 1.690555 8.532971 6.613823 4.434569 4.373342 24 C 2.562912 8.675263 6.073662 4.894889 4.867587 25 C 3.991944 9.916744 7.073834 6.352126 6.299990 26 C 4.680985 11.037917 8.419012 7.300148 7.233299 27 C 6.059840 12.220762 9.434400 8.640537 8.562199 28 C 6.762567 12.395071 9.294632 9.128030 9.050384 29 C 6.314599 11.416002 8.100153 8.397855 8.332546 30 C 5.005570 10.144718 6.899645 7.013362 6.961929 31 C 8.186604 13.710825 10.538181 10.552611 10.467057 32 H 8.270178 5.220576 5.230756 5.577556 6.061322 33 H 5.013898 5.608288 5.499991 2.672530 3.345711 34 H 4.800348 2.563509 4.533856 2.423682 2.013212 35 H 8.154788 2.601929 4.546840 6.106277 5.837136 36 H 3.768746 6.148843 2.206637 3.379738 3.643064 37 H 2.425684 9.310183 7.683286 5.211549 5.106597 38 H 4.390885 11.097895 8.794781 7.143266 7.079993 39 H 6.749138 13.104918 10.456793 9.427219 9.342826 40 H 7.151168 11.748431 8.241805 9.030921 8.967411 41 H 4.957317 9.427939 5.969338 6.580663 6.544782 42 H 4.886918 6.202545 2.363210 3.300534 4.066585 43 H 3.892409 6.620151 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533247 14.293503 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451620 12 C 1.319613 2.207911 1.346993 6.781391 14.322421 13 C 3.587108 2.425899 1.438342 4.670012 12.104030 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674784 12.092181 16 C 4.063116 3.654112 3.396052 5.639382 12.994761 17 C 4.651361 4.202181 4.342065 6.715096 13.843469 18 C 5.368924 4.391389 4.830891 6.964681 13.835122 19 C 5.450709 3.949011 4.421192 6.221382 13.019771 20 C 4.915585 3.296838 3.456065 5.081238 12.160583 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839764 1.340615 8.896309 23 C 8.458820 7.945141 6.817074 2.307938 7.765404 24 C 8.842585 7.973419 6.993911 1.340788 6.855671 25 C 10.263057 9.273006 8.353910 2.435303 5.386328 26 C 11.262434 10.426685 9.422530 3.711793 4.830815 27 C 12.581644 11.646700 10.692004 4.854123 3.507174 28 C 12.984120 11.836053 11.005009 5.055697 2.592704 29 C 12.135186 10.839565 10.111973 4.215282 3.509943 30 C 10.764618 9.521963 8.762919 2.831118 4.832038 31 C 14.388000 13.184840 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336723 33 H 2.151163 3.232863 2.131864 6.597394 14.053037 34 H 3.898481 4.056437 3.536953 5.833460 13.212361 35 H 6.161022 5.274990 5.830963 7.906722 14.545901 36 H 6.191657 4.684785 4.159935 2.551960 9.716441 37 H 9.197735 8.855378 7.672368 3.343985 7.697708 38 H 11.109095 10.477001 9.380184 4.067021 5.632040 39 H 13.383716 12.546735 11.541501 5.818146 3.486450 40 H 12.633593 11.194126 10.576613 4.857572 3.490832 41 H 10.165407 8.786453 8.136837 2.471241 5.652848 42 H 4.211767 2.496038 2.050575 4.747322 11.942301 43 H 4.007750 3.240815 2.081294 4.604669 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998928 3.658281 3.533854 2.559416 1.397250 17 C 4.369631 4.596447 4.665966 3.833813 2.400972 18 C 4.742282 5.375305 5.054676 4.364681 2.801239 19 C 4.651593 5.278465 4.389608 3.848757 2.409381 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769989 5.502078 3.565235 2.562794 3.642660 23 C 8.796494 7.193067 5.617186 4.730111 5.881603 24 C 8.970544 7.606006 5.668891 4.785320 5.794921 25 C 10.326593 9.031667 6.987859 6.152008 7.068649 26 C 11.434187 9.995081 8.077302 7.282128 8.289211 27 C 12.697270 11.320829 9.319082 8.542871 9.484409 28 C 12.957617 11.764516 9.603925 8.828162 9.624667 29 C 11.998302 10.965622 8.714059 7.929049 8.602734 30 C 10.657306 9.593666 7.375386 6.555656 7.269791 31 C 14.328653 13.173491 10.977355 10.222664 10.978298 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992167 34 H 4.196449 3.428350 3.760522 2.779420 2.176665 35 H 5.494870 6.313411 6.126337 5.450583 3.886404 36 H 5.851259 5.211024 2.922428 2.195211 2.681776 37 H 9.640931 7.926782 6.531045 5.679836 6.846643 38 H 11.406474 9.821354 8.092096 7.322856 8.433689 39 H 13.566676 12.104886 10.185215 9.430305 10.424327 40 H 12.390072 11.512398 9.189365 8.428315 8.968109 41 H 9.951857 9.053375 6.769329 5.947130 6.518599 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008715 22 C 4.545799 5.741990 6.165782 5.536149 4.317952 23 C 6.511507 7.738634 8.340037 7.860846 6.699019 24 C 6.618794 7.744165 8.118010 7.472116 6.341965 25 C 7.927735 8.971385 9.227997 8.517956 7.456453 26 C 9.074248 10.162842 10.509677 9.854535 8.774652 27 C 10.300192 11.329969 11.588317 10.888430 9.860393 28 C 10.515815 11.440409 11.532808 10.750863 9.808182 29 C 9.551864 10.403688 10.384215 9.545612 8.654246 30 C 8.219930 9.124597 9.172358 8.355414 7.401287 31 C 11.876907 12.756455 12.788695 11.985806 11.092174 32 H 4.640214 4.713495 4.910131 4.908378 4.773795 33 H 4.002933 5.097152 6.033867 5.987217 5.069923 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904197 4.898647 3.934560 2.702865 37 H 7.373208 8.607120 9.286699 8.876029 7.729507 38 H 9.133007 10.292450 10.772456 10.196185 9.070987 39 H 11.197565 12.256474 12.573021 11.906955 10.862544 40 H 9.953287 10.702931 10.545677 9.652845 8.857247 41 H 7.525251 8.352799 8.289563 7.414316 6.509795 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457426 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429706 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017357 4.726794 3.020261 2.506567 1.401971 27 C 7.216050 5.984800 4.403933 3.776174 2.422203 28 C 7.411036 6.328533 5.212080 4.262997 2.793625 29 C 6.470861 5.547501 4.963372 3.756133 2.422469 30 C 5.105437 4.162893 3.787022 2.477020 1.402691 31 C 8.790547 7.742589 6.616547 5.692885 4.223533 32 H 6.501454 7.733805 9.821227 9.944516 11.277494 33 H 4.635414 5.285580 6.666385 7.256882 8.706703 34 H 3.894499 4.639291 6.312103 6.646748 8.019776 35 H 6.067700 7.171107 9.302639 9.049698 10.103848 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234591 2.934249 38 H 6.195699 4.838887 2.719190 2.743830 2.166940 39 H 8.151401 6.875375 5.063056 4.654782 3.407539 40 H 6.956502 6.192486 5.909175 4.626395 3.408206 41 H 4.477783 3.773648 4.057907 2.666283 2.149701 42 H 2.690727 3.866104 6.056700 5.867436 7.059314 43 H 2.820215 3.519232 5.223516 5.417529 6.738202 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420402 13.664147 13.870038 12.863068 11.538417 33 H 9.557433 10.913749 11.474711 10.784903 9.411536 34 H 9.054562 10.335261 10.688816 9.836338 8.484087 35 H 11.390175 12.426295 12.313276 11.139770 9.978580 36 H 6.241288 7.313420 7.305264 6.220382 4.923240 37 H 2.887669 4.217662 5.257622 5.292789 4.303294 38 H 1.085141 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398026 2.148502 1.084675 42 H 8.225058 9.381006 9.523509 8.542079 7.259394 43 H 7.701636 8.964469 9.365190 8.597056 7.273636 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076921 4.921631 3.519118 0.000000 35 H 13.528587 5.488199 6.994689 4.271828 0.000000 36 H 8.621902 6.661864 5.415044 4.527348 5.884894 37 H 6.589083 10.683056 7.294738 7.066507 10.235886 38 H 4.580394 12.427793 9.278485 8.987605 11.685099 39 H 2.670579 14.555060 11.632479 11.166636 13.417445 40 H 2.673299 13.200201 11.418773 10.337349 11.238895 41 H 4.597573 10.783650 8.981122 7.902379 9.074316 42 H 10.847438 4.590774 3.833081 4.505556 6.125109 43 H 10.742805 5.157643 2.779360 4.413968 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589891 2.231019 0.000000 39 H 8.312690 4.667905 2.458135 0.000000 40 H 6.550931 6.316539 4.964169 4.306403 0.000000 41 H 4.122253 4.783348 4.303149 4.963181 2.484412 42 H 2.691287 7.031928 8.364442 10.294939 8.910095 43 H 3.393564 6.049973 7.616008 9.762970 9.160950 41 42 43 41 H 0.000000 42 H 6.560747 0.000000 43 H 6.801629 1.784663 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): 0.3397145 0.0578700 0.0550342 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 2815.7464976500 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016657063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000044 0.000026 -0.000014 Rot= 1.000000 -0.000000 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1900 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2320 24. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000000027 -0.000000114 2 9 -0.000000709 -0.000000226 0.000000282 3 9 -0.000000848 0.000000289 0.000000023 4 8 0.000000130 0.000000223 -0.000000155 5 1 0.000000168 -0.000000001 -0.000000043 6 7 -0.000000394 0.000000871 -0.000000441 7 7 -0.000000720 0.000000810 -0.000000295 8 7 -0.000000386 0.000000745 -0.000000378 9 7 0.000000221 -0.000000144 0.000000003 10 7 0.000000849 -0.000000981 0.000000380 11 6 -0.000000714 0.000000922 -0.000000376 12 6 -0.000000177 0.000000802 -0.000000376 13 6 -0.000000255 0.000000628 -0.000000303 14 6 -0.000000143 0.000000267 -0.000000125 15 6 -0.000000482 0.000000100 0.000000050 16 6 -0.000000433 -0.000000009 0.000000119 17 6 -0.000000739 -0.000000067 0.000000226 18 6 -0.000001050 -0.000000079 0.000000316 19 6 -0.000001117 0.000000004 0.000000202 20 6 -0.000000813 0.000000156 0.000000112 21 6 -0.000000110 0.000000103 -0.000000042 22 6 0.000000207 -0.000000035 -0.000000006 23 6 0.000000813 -0.000000237 -0.000000063 24 6 0.000000555 -0.000000289 0.000000048 25 6 0.000000618 -0.000000420 0.000000101 26 6 0.000000961 -0.000000513 0.000000064 27 6 0.000001010 -0.000000629 0.000000138 28 6 0.000000730 -0.000000700 0.000000264 29 6 0.000000400 -0.000000638 0.000000304 30 6 0.000000344 -0.000000480 0.000000205 31 6 0.000000798 -0.000000866 0.000000309 32 1 -0.000000961 0.000000984 -0.000000360 33 1 0.000000096 0.000000734 -0.000000455 34 1 -0.000000211 -0.000000006 0.000000050 35 1 -0.000001266 -0.000000220 0.000000426 36 1 -0.000000336 0.000000104 0.000000014 37 1 0.000001083 -0.000000287 -0.000000084 38 1 0.000001177 -0.000000433 -0.000000023 39 1 0.000001282 -0.000000702 0.000000107 40 1 0.000000179 -0.000000693 0.000000364 41 1 0.000000077 -0.000000435 0.000000235 42 1 -0.000000456 0.000000664 -0.000000290 43 1 -0.000000009 0.000000712 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000012 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 94 DE= 1.00D-11 DEPred=-9.32D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00028 0.00271 0.00567 0.00614 0.01067 Eigenvalues --- 0.01286 0.01350 0.01526 0.01587 0.01795 Eigenvalues --- 0.01816 0.01834 0.01906 0.02024 0.02057 Eigenvalues --- 0.02062 0.02081 0.02123 0.02128 0.02166 Eigenvalues --- 0.02167 0.02172 0.02195 0.02201 0.02293 Eigenvalues --- 0.02369 0.02396 0.02453 0.02463 0.02513 Eigenvalues --- 0.02579 0.04013 0.04668 0.05396 0.05536 Eigenvalues --- 0.05752 0.06161 0.06529 0.07243 0.07327 Eigenvalues --- 0.08152 0.08336 0.09269 0.12635 0.13216 Eigenvalues --- 0.14880 0.15634 0.15840 0.15865 0.15967 Eigenvalues --- 0.15992 0.16005 0.16010 0.16017 0.16145 Eigenvalues --- 0.16285 0.16488 0.19177 0.21113 0.22021 Eigenvalues --- 0.22969 0.22994 0.23417 0.23614 0.23774 Eigenvalues --- 0.23956 0.24354 0.24712 0.24873 0.24934 Eigenvalues --- 0.25059 0.25364 0.25822 0.25988 0.26021 Eigenvalues --- 0.27014 0.30515 0.32473 0.33512 0.34336 Eigenvalues --- 0.34444 0.34895 0.35088 0.35267 0.35299 Eigenvalues --- 0.35319 0.35388 0.35415 0.35629 0.35803 Eigenvalues --- 0.35980 0.36011 0.36390 0.37423 0.40173 Eigenvalues --- 0.40720 0.41193 0.41587 0.42128 0.42356 Eigenvalues --- 0.43267 0.43707 0.44911 0.45072 0.45474 Eigenvalues --- 0.45915 0.46520 0.46745 0.46916 0.48637 Eigenvalues --- 0.49269 0.51357 0.51857 0.52255 0.53048 Eigenvalues --- 0.53833 0.54056 0.54407 0.56450 0.57069 Eigenvalues --- 0.60277 0.66680 1.26196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.64398773D-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: 0.54290 0.45710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 -0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 -0.00000 0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 -0.00000 0.00000 0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 -0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 -0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 -0.00000 -0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R25 2.62459 0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 0.00000 0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 0.00000 0.00000 0.00000 2.61539 R32 2.04962 0.00000 0.00000 -0.00000 0.00000 2.04962 R33 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 -0.00000 -0.00000 0.00000 -0.00000 2.04486 R35 2.77713 0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R37 2.65070 0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 0.00000 -0.00000 0.00000 -0.00000 2.62043 R39 2.05062 -0.00000 -0.00000 0.00000 -0.00000 2.05062 R40 2.64913 0.00000 -0.00000 0.00000 -0.00000 2.64913 R41 2.05025 0.00000 -0.00000 0.00000 -0.00000 2.05025 R42 2.65013 0.00000 -0.00000 0.00000 -0.00000 2.65013 R43 2.70214 -0.00000 -0.00000 -0.00000 -0.00000 2.70214 R44 2.61898 0.00000 -0.00000 0.00000 -0.00000 2.61898 R45 2.05051 0.00000 -0.00000 -0.00000 -0.00000 2.05051 R46 2.04974 0.00000 -0.00000 0.00000 -0.00000 2.04974 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.89927 0.00000 -0.00000 0.00000 0.00000 1.89927 A3 1.78693 -0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 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0.00000 0.00000 -0.01041 D95 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 -0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D106 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.473050D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184297 5.327270 7.763833 2 9 0 -0.091049 7.405846 1.286572 3 9 0 2.995538 10.136960 4.854866 4 8 0 2.694556 5.903337 5.077580 5 1 0 1.744052 5.734023 5.026044 6 7 0 4.827405 6.201753 1.542020 7 7 0 4.811177 8.212072 2.581781 8 7 0 4.680981 7.209802 3.479010 9 7 0 1.876913 7.709043 8.781206 10 7 0 -0.081252 9.166750 15.977935 11 6 0 4.898787 7.555540 1.439856 12 6 0 4.681041 6.023331 2.841298 13 6 0 4.408460 7.491507 4.862919 14 6 0 2.904471 7.296050 5.174689 15 6 0 2.055713 8.087002 4.125160 16 6 0 1.302612 7.385014 3.180511 17 6 0 0.628566 8.093668 2.194390 18 6 0 0.631418 9.492789 2.165035 19 6 0 1.414027 10.162238 3.082687 20 6 0 2.129849 9.476741 4.024082 21 6 0 2.547319 7.824946 6.503932 22 6 0 2.193391 7.100949 7.629116 23 6 0 1.759427 5.486596 9.392354 24 6 0 1.643066 6.831174 9.767296 25 6 0 1.278259 7.310260 11.107853 26 6 0 1.209674 6.440074 12.204937 27 6 0 0.859437 6.913500 13.460348 28 6 0 0.573987 8.275061 13.633224 29 6 0 0.643999 9.155322 12.543757 30 6 0 0.994660 8.671406 11.293318 31 6 0 0.212724 8.767197 14.926257 32 1 0 5.026484 8.072736 0.498832 33 1 0 4.572972 5.083881 3.362220 34 1 0 1.278174 6.302157 3.151693 35 1 0 -0.021733 10.001320 1.456126 36 1 0 2.557258 8.902120 6.630346 37 1 0 1.596424 4.609768 10.005158 38 1 0 1.441231 5.386068 12.090988 39 1 0 0.809307 6.238522 14.308288 40 1 0 0.422330 10.208178 12.684344 41 1 0 1.051756 9.341837 10.442564 42 1 0 4.706673 8.519531 5.056605 43 1 0 4.980620 6.812662 5.499970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173046 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460452 4.139841 4.675924 7 N 6.486621 5.134139 3.488360 4.004917 4.639225 8 N 5.304438 5.255234 3.647184 2.864989 3.632738 9 N 2.608136 7.754633 4.749974 4.200709 4.244949 10 N 9.345897 14.796521 11.581478 11.712075 11.621500 11 C 7.233694 4.994433 4.684910 4.563053 5.111851 12 C 5.563236 5.205897 4.880300 2.993574 3.671883 13 C 4.248073 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100836 2.351538 3.639048 2.780602 2.515281 17 C 6.410301 1.347248 4.105573 4.168771 3.851040 18 C 7.149093 2.376759 3.638572 5.061978 4.853005 19 C 6.773727 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397653 2.683533 22 C 1.778811 6.748295 4.190139 2.862826 2.974285 23 C 1.690555 8.532964 6.613823 4.434569 4.373341 24 C 2.562912 8.675257 6.073662 4.894889 4.867587 25 C 3.991945 9.916738 7.073834 6.352127 6.299990 26 C 4.680985 11.037902 8.419016 7.300148 7.233295 27 C 6.059841 12.220747 9.434403 8.640538 8.562196 28 C 6.762568 12.395064 9.294631 9.128030 9.050385 29 C 6.314600 11.416005 8.100148 8.397856 8.332551 30 C 5.005571 10.144721 6.899640 7.013362 6.961934 31 C 8.186605 13.710818 10.538179 10.552611 10.467058 32 H 8.270179 5.220577 5.230755 5.577555 6.061320 33 H 5.013902 5.608291 5.499991 2.672530 3.345711 34 H 4.800344 2.563509 4.533856 2.423682 2.013209 35 H 8.154783 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148843 2.206638 3.379738 3.643065 37 H 2.425683 9.310175 7.683286 5.211548 5.106595 38 H 4.390885 11.097873 8.794789 7.143268 7.079986 39 H 6.749138 13.104898 10.456797 9.427220 9.342821 40 H 7.151169 11.748440 8.241796 9.030921 8.967417 41 H 4.957318 9.427951 5.969329 6.580663 6.544791 42 H 4.886921 6.202546 2.363209 3.300534 4.066585 43 H 3.892414 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293503 13.517827 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451619 12 C 1.319613 2.207911 1.346993 6.781392 14.322422 13 C 3.587108 2.425899 1.438342 4.670014 12.104030 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674782 12.092178 16 C 4.063118 3.654112 3.396053 5.639379 12.994758 17 C 4.651363 4.202181 4.342065 6.715092 13.843463 18 C 5.368926 4.391389 4.830892 6.964677 13.835115 19 C 5.450710 3.949011 4.421192 6.221379 13.019766 20 C 4.915586 3.296838 3.456065 5.081237 12.160579 21 C 5.696852 4.545128 3.752475 2.376732 9.923031 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817077 2.307938 7.765405 24 C 8.842587 7.973420 6.993913 1.340788 6.855672 25 C 10.263059 9.273008 8.353912 2.435303 5.386328 26 C 11.262440 10.426693 9.422539 3.711795 4.830815 27 C 12.581650 11.646706 10.692011 4.854124 3.507174 28 C 12.984121 11.836053 11.005010 5.055697 2.592704 29 C 12.135183 10.839560 10.111968 4.215280 3.509943 30 C 10.764615 9.521957 8.762913 2.831116 4.832038 31 C 14.388001 13.184840 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336722 33 H 2.151163 3.232863 2.131864 6.597395 14.053039 34 H 3.898483 4.056437 3.536954 5.833458 13.212358 35 H 6.161024 5.274991 5.830964 7.906718 14.545892 36 H 6.191656 4.684783 4.159934 2.551960 9.716439 37 H 9.197737 8.855380 7.672371 3.343985 7.697711 38 H 11.109106 10.477015 9.380200 4.067024 5.632039 39 H 13.383724 12.546746 11.541512 5.818148 3.486450 40 H 12.633587 11.194115 10.576603 4.857569 3.490832 41 H 10.165399 8.786440 8.136826 2.471237 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942302 43 H 4.007749 3.240816 2.081294 4.604672 11.872322 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533855 2.559416 1.397250 17 C 4.369633 4.596449 4.665967 3.833813 2.400972 18 C 4.742284 5.375306 5.054676 4.364681 2.801239 19 C 4.651593 5.278466 4.389609 3.848757 2.409381 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589888 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796495 7.193070 5.617190 4.730111 5.881601 24 C 8.970545 7.606008 5.668894 4.785320 5.794919 25 C 10.326594 9.031669 6.987862 6.152008 7.068646 26 C 11.434194 9.995089 8.077312 7.282130 8.289207 27 C 12.697276 11.320835 9.319091 8.542872 9.484405 28 C 12.957617 11.764517 9.603927 8.828162 9.624665 29 C 11.998297 10.965619 8.714053 7.929047 8.602733 30 C 10.657302 9.593662 7.375380 6.555654 7.269791 31 C 14.328653 13.173492 10.977356 10.222663 10.978295 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428352 3.760523 2.779420 2.176666 35 H 5.494872 6.313413 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926785 6.531048 5.679836 6.846640 38 H 11.406486 9.821367 8.092114 7.322861 8.433685 39 H 13.566684 12.104896 10.185228 9.430308 10.424322 40 H 12.390064 11.512391 9.189355 8.428312 8.968109 41 H 9.951847 9.053367 6.769316 5.947126 6.518600 42 H 3.747941 3.337553 1.087787 2.181463 2.842932 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545796 5.741987 6.165779 5.536147 4.317950 23 C 6.511502 7.738628 8.340031 7.860842 6.699016 24 C 6.618790 7.744160 8.118004 7.472112 6.341963 25 C 7.927731 8.971380 9.227991 8.517952 7.456450 26 C 9.074239 10.162830 10.509666 9.854528 8.774649 27 C 10.300184 11.329957 11.588306 10.888422 9.860389 28 C 10.515811 11.440403 11.532802 10.750858 9.808178 29 C 9.551865 10.403689 10.384214 9.545610 8.654243 30 C 8.219931 9.124599 9.172359 8.355413 7.401285 31 C 11.876903 12.756449 12.788689 11.985801 11.092170 32 H 4.640215 4.713496 4.910132 4.908378 4.773795 33 H 4.002935 5.097154 6.033868 5.987219 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972040 4.904197 4.898647 3.934560 2.702865 37 H 7.373203 8.607114 9.286692 8.876024 7.729505 38 H 9.132995 10.292433 10.772441 10.196177 9.070985 39 H 11.197554 12.256458 12.573006 11.906946 10.862540 40 H 9.953291 10.702936 10.545680 9.652844 8.857244 41 H 7.525258 8.352808 8.289569 7.414317 6.509793 42 H 4.049011 5.000459 5.090787 4.175687 2.936388 43 H 4.385797 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017360 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470858 5.547500 4.963373 3.756133 2.422469 30 C 5.105434 4.162892 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944517 11.277495 33 H 4.635415 5.285582 6.666388 7.256885 8.706706 34 H 3.894499 4.639289 6.312098 6.646744 8.019772 35 H 6.067699 7.171103 9.302632 9.049692 10.103841 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234591 2.934250 38 H 6.195704 4.838891 2.719188 2.743831 2.166940 39 H 8.151404 6.875377 5.063056 4.654782 3.407539 40 H 6.956498 6.192484 5.909177 4.626395 3.408206 41 H 4.477777 3.773646 4.057909 2.666283 2.149701 42 H 2.690727 3.866105 6.056704 5.867439 7.059317 43 H 2.820215 3.519235 5.223522 5.417534 6.738206 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420408 13.664151 13.870038 12.863063 11.538412 33 H 9.557441 10.913756 11.474714 10.784901 9.411534 34 H 9.054553 10.335253 10.688813 9.836340 8.484089 35 H 11.390161 12.426280 12.313268 11.139769 9.978581 36 H 6.241291 7.313422 7.305263 6.220378 4.923236 37 H 2.887667 4.217662 5.257625 5.292793 4.303298 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878250 3.398026 2.148502 1.084675 42 H 8.225070 9.381016 9.523510 8.542071 7.259386 43 H 7.701651 8.964482 9.365193 8.597050 7.273629 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895950 4.163883 0.000000 34 H 12.076918 4.921631 3.519121 0.000000 35 H 13.528579 5.488201 6.994692 4.271828 0.000000 36 H 8.621901 6.661864 5.415044 4.527348 5.884894 37 H 6.589086 10.683057 7.294741 7.066501 10.235878 38 H 4.580394 12.427804 9.278498 8.987591 11.685080 39 H 2.670579 14.555068 11.632488 11.166624 13.417426 40 H 2.673299 13.200192 11.418768 10.337355 11.238900 41 H 4.597573 10.783641 8.981116 7.902387 9.074325 42 H 10.847439 4.590774 3.833081 4.505556 6.125109 43 H 10.742807 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589897 2.231012 0.000000 39 H 8.312694 4.667903 2.458134 0.000000 40 H 6.550924 6.316544 4.964169 4.306403 0.000000 41 H 4.122244 4.783353 4.303150 4.963180 2.484412 42 H 2.691286 7.031932 8.364463 10.294955 8.910080 43 H 3.393563 6.049979 7.616033 9.762989 9.160937 41 42 43 41 H 0.000000 42 H 6.560729 0.000000 43 H 6.801613 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465573118 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017253802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000022 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3060 2909. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2543 365. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000622 -0.000000035 -0.000000098 2 9 -0.000000704 -0.000000218 0.000000288 3 9 -0.000000878 0.000000281 0.000000007 4 8 0.000000151 0.000000209 -0.000000157 5 1 0.000000176 0.000000013 -0.000000041 6 7 -0.000000394 0.000000880 -0.000000435 7 7 -0.000000713 0.000000827 -0.000000306 8 7 -0.000000375 0.000000743 -0.000000366 9 7 0.000000216 -0.000000194 0.000000101 10 7 0.000000843 -0.000000979 0.000000392 11 6 -0.000000722 0.000000905 -0.000000371 12 6 -0.000000187 0.000000794 -0.000000400 13 6 -0.000000237 0.000000612 -0.000000310 14 6 -0.000000176 0.000000229 -0.000000111 15 6 -0.000000470 0.000000139 0.000000058 16 6 -0.000000464 -0.000000010 0.000000082 17 6 -0.000000756 -0.000000143 0.000000221 18 6 -0.000001084 -0.000000127 0.000000280 19 6 -0.000001059 0.000000107 0.000000274 20 6 -0.000000765 0.000000154 0.000000120 21 6 -0.000000112 0.000000112 -0.000000021 22 6 0.000000201 -0.000000048 -0.000000049 23 6 0.000000805 -0.000000189 -0.000000066 24 6 0.000000543 -0.000000265 0.000000025 25 6 0.000000626 -0.000000422 0.000000082 26 6 0.000000968 -0.000000485 0.000000058 27 6 0.000001027 -0.000000638 0.000000135 28 6 0.000000739 -0.000000716 0.000000239 29 6 0.000000390 -0.000000644 0.000000274 30 6 0.000000335 -0.000000509 0.000000218 31 6 0.000000799 -0.000000864 0.000000311 32 1 -0.000000959 0.000000984 -0.000000355 33 1 0.000000095 0.000000731 -0.000000452 34 1 -0.000000208 -0.000000008 0.000000049 35 1 -0.000001281 -0.000000200 0.000000400 36 1 -0.000000332 0.000000108 0.000000015 37 1 0.000001093 -0.000000270 -0.000000094 38 1 0.000001189 -0.000000425 -0.000000017 39 1 0.000001292 -0.000000692 0.000000109 40 1 0.000000170 -0.000000698 0.000000368 41 1 0.000000068 -0.000000439 0.000000244 42 1 -0.000000461 0.000000678 -0.000000287 43 1 -0.000000014 0.000000713 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001292 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000012 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 95 DE= 1.14D-11 DEPred=-4.47D-12 R=-2.54D+00 Trust test=-2.54D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00038 0.00227 0.00570 0.00612 0.01061 Eigenvalues --- 0.01274 0.01344 0.01515 0.01586 0.01794 Eigenvalues --- 0.01803 0.01833 0.01898 0.02023 0.02054 Eigenvalues --- 0.02062 0.02075 0.02123 0.02128 0.02165 Eigenvalues --- 0.02166 0.02171 0.02195 0.02201 0.02293 Eigenvalues --- 0.02368 0.02397 0.02453 0.02463 0.02517 Eigenvalues --- 0.02583 0.04007 0.04665 0.05387 0.05536 Eigenvalues --- 0.05749 0.06126 0.06520 0.07240 0.07318 Eigenvalues --- 0.08146 0.08336 0.09244 0.12631 0.13201 Eigenvalues --- 0.14879 0.15601 0.15841 0.15848 0.15967 Eigenvalues --- 0.15994 0.16005 0.16010 0.16017 0.16143 Eigenvalues --- 0.16285 0.16486 0.19199 0.21014 0.22020 Eigenvalues --- 0.22967 0.22993 0.23421 0.23597 0.23773 Eigenvalues --- 0.23946 0.24329 0.24692 0.24887 0.24936 Eigenvalues --- 0.25060 0.25360 0.25819 0.25981 0.26022 Eigenvalues --- 0.26994 0.30509 0.32410 0.33513 0.34341 Eigenvalues --- 0.34421 0.34897 0.35080 0.35268 0.35298 Eigenvalues --- 0.35318 0.35388 0.35416 0.35627 0.35799 Eigenvalues --- 0.35980 0.36012 0.36356 0.37384 0.40189 Eigenvalues --- 0.40704 0.41206 0.41607 0.42121 0.42357 Eigenvalues --- 0.43261 0.43717 0.44912 0.45024 0.45476 Eigenvalues --- 0.45925 0.46519 0.46728 0.46912 0.48622 Eigenvalues --- 0.49283 0.51341 0.51878 0.52256 0.53093 Eigenvalues --- 0.53878 0.54068 0.54445 0.56461 0.57081 Eigenvalues --- 0.60235 0.66525 1.26209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.51533329D-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: 0.68418 0.31582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 -0.00000 0.00000 3.36147 R2 3.19469 -0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 0.00000 2.66789 R7 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 -0.00000 0.00000 0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 -0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 -0.00000 -0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 -0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 0.00000 2.06494 R21 2.95638 0.00000 -0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 -0.00000 0.00000 -0.00000 2.04755 R27 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 -0.00000 -0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 0.00000 -0.00000 0.00000 0.00000 2.04962 R33 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 -0.00000 0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 -0.00000 -0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 -0.00000 -0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 -0.00000 0.00000 -0.00000 0.00000 2.62043 R39 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 -0.00000 0.00000 -0.00000 0.00000 2.05025 R42 2.65013 -0.00000 0.00000 -0.00000 0.00000 2.65013 R43 2.70214 0.00000 0.00000 -0.00000 0.00000 2.70214 R44 2.61898 -0.00000 0.00000 -0.00000 -0.00000 2.61898 R45 2.05051 -0.00000 0.00000 -0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 -0.00000 0.00000 2.04974 A1 1.55106 -0.00000 -0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 -0.00000 -0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 -0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 -0.00000 -0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 0.00000 -0.00000 0.00000 0.00000 1.91656 A6 2.10803 0.00000 -0.00000 0.00000 -0.00000 2.10803 A7 2.24983 -0.00000 0.00000 -0.00000 0.00000 2.24983 A8 1.95651 0.00000 -0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 -0.00000 0.00000 -0.00000 0.00000 2.01169 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 0.00000 -0.00000 0.00000 0.00000 2.12085 A12 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 -0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 0.00000 -0.00000 0.00000 0.00000 2.13889 A15 1.93163 -0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 0.00000 -0.00000 0.00000 0.00000 1.88018 A17 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 0.00000 -0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 -0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00000 -0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 0.00000 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0.00000 -0.00000 3.13342 D77 -3.11538 -0.00000 0.00000 -0.00000 0.00000 -3.11538 D78 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D79 -2.98341 0.00000 0.00001 0.00000 0.00001 -2.98341 D80 0.15599 0.00000 0.00001 -0.00000 0.00001 0.15600 D81 0.17477 0.00000 0.00001 -0.00000 0.00001 0.17478 D82 -2.96901 0.00000 0.00001 -0.00000 0.00001 -2.96900 D83 -3.13829 -0.00000 0.00000 -0.00000 0.00000 -3.13829 D84 0.01647 0.00000 0.00000 -0.00000 0.00000 0.01647 D85 0.00549 -0.00000 0.00000 -0.00000 0.00000 0.00549 D86 -3.12294 0.00000 0.00000 0.00000 0.00000 -3.12294 D87 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D88 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D89 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D90 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D91 -0.00203 0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D93 3.12665 -0.00000 -0.00000 -0.00000 -0.00000 3.12665 D94 -0.01041 -0.00000 -0.00000 0.00000 -0.00000 -0.01041 D95 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 -0.00000 0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 -0.00000 0.00000 0.00220 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 0.00000 -0.00000 0.00000 0.00000 3.14093 D105 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 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=-7.659496D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184294 5.327270 7.763833 2 9 0 -0.091046 7.405850 1.286568 3 9 0 2.995539 10.136960 4.854866 4 8 0 2.694552 5.903337 5.077580 5 1 0 1.744048 5.734024 5.026044 6 7 0 4.827405 6.201751 1.542022 7 7 0 4.811179 8.212069 2.581783 8 7 0 4.680980 7.209800 3.479012 9 7 0 1.876911 7.709043 8.781206 10 7 0 -0.081250 9.166748 15.977937 11 6 0 4.898789 7.555538 1.439858 12 6 0 4.681039 6.023329 2.841299 13 6 0 4.408458 7.491505 4.862920 14 6 0 2.904468 7.296051 5.174689 15 6 0 2.055713 8.087003 4.125159 16 6 0 1.302612 7.385016 3.180509 17 6 0 0.628568 8.093671 2.194386 18 6 0 0.631422 9.492792 2.165032 19 6 0 1.414030 10.162240 3.082685 20 6 0 2.129851 9.476742 4.024081 21 6 0 2.547316 7.824947 6.503932 22 6 0 2.193388 7.100949 7.629116 23 6 0 1.759426 5.486596 9.392354 24 6 0 1.643065 6.831174 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209684 6.440075 12.204939 27 6 0 0.859447 6.913501 13.460351 28 6 0 0.573988 8.275061 13.633225 29 6 0 0.643991 9.155320 12.543756 30 6 0 0.994651 8.671404 11.293317 31 6 0 0.212726 8.767196 14.926258 32 1 0 5.026488 8.072733 0.498834 33 1 0 4.572968 5.083879 3.362221 34 1 0 1.278173 6.302159 3.151691 35 1 0 -0.021727 10.001324 1.456122 36 1 0 2.557255 8.902120 6.630345 37 1 0 1.596423 4.609769 10.005158 38 1 0 1.441248 5.386071 12.090991 39 1 0 0.809325 6.238524 14.308291 40 1 0 0.422315 10.208175 12.684343 41 1 0 1.051740 9.341835 10.442562 42 1 0 4.706672 8.519529 5.056607 43 1 0 4.980616 6.812660 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173049 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802634 4.488458 4.580543 0.966840 0.000000 6 N 6.816281 5.070135 5.460453 4.139841 4.675924 7 N 6.486620 5.134139 3.488361 4.004917 4.639225 8 N 5.304437 5.255233 3.647184 2.864989 3.632739 9 N 2.608136 7.754636 4.749974 4.200709 4.244949 10 N 9.345897 14.796526 11.581478 11.712075 11.621500 11 C 7.233694 4.994432 4.684911 4.563053 5.111852 12 C 5.563234 5.205896 4.880300 2.993574 3.671883 13 C 4.248072 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860305 1.411788 1.951563 15 C 4.568655 3.623553 2.370247 2.466499 2.538747 16 C 5.100838 2.351538 3.639048 2.780602 2.515282 17 C 6.410304 1.347248 4.105573 4.168772 3.851041 18 C 7.149095 2.376759 3.638572 5.061979 4.853005 19 C 6.773728 3.617869 2.375381 4.874177 4.847129 20 C 5.586308 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861526 2.875018 2.397653 2.683533 22 C 1.778811 6.748297 4.190139 2.862826 2.974285 23 C 1.690555 8.532968 6.613823 4.434569 4.373342 24 C 2.562912 8.675261 6.073662 4.894889 4.867587 25 C 3.991945 9.916742 7.073834 6.352127 6.299991 26 C 4.680985 11.037909 8.419014 7.300148 7.233297 27 C 6.059840 12.220754 9.434402 8.640538 8.562197 28 C 6.762568 12.395069 9.294631 9.128030 9.050385 29 C 6.314600 11.416007 8.100149 8.397856 8.332550 30 C 5.005571 10.144723 6.899641 7.013362 6.961933 31 C 8.186605 13.710824 10.538179 10.552611 10.467058 32 H 8.270179 5.220576 5.230756 5.577556 6.061321 33 H 5.013900 5.608290 5.499991 2.672530 3.345711 34 H 4.800346 2.563509 4.533856 2.423682 2.013211 35 H 8.154786 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148844 2.206637 3.379738 3.643065 37 H 2.425683 9.310179 7.683286 5.211548 5.106596 38 H 4.390885 11.097882 8.794786 7.143267 7.079988 39 H 6.749138 13.104908 10.456796 9.427219 9.342823 40 H 7.151169 11.748440 8.241799 9.030921 8.967416 41 H 4.957318 9.427949 5.969332 6.580663 6.544789 42 H 4.886919 6.202545 2.363209 3.300534 4.066585 43 H 3.892411 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018746 0.000000 10 N 15.533246 14.293502 13.517825 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451619 12 C 1.319613 2.207911 1.346993 6.781391 14.322421 13 C 3.587108 2.425899 1.438342 4.670013 12.104029 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674783 12.092180 16 C 4.063117 3.654112 3.396052 5.639381 12.994761 17 C 4.651362 4.202181 4.342065 6.715094 13.843468 18 C 5.368926 4.391389 4.830891 6.964679 13.835120 19 C 5.450710 3.949011 4.421192 6.221381 13.019769 20 C 4.915586 3.296838 3.456065 5.081238 12.160581 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458821 7.945142 6.817076 2.307938 7.765405 24 C 8.842586 7.973419 6.993912 1.340788 6.855671 25 C 10.263058 9.273007 8.353910 2.435302 5.386328 26 C 11.262438 10.426690 9.422535 3.711794 4.830815 27 C 12.581647 11.646704 10.692008 4.854124 3.507174 28 C 12.984120 11.836052 11.005008 5.055697 2.592704 29 C 12.135184 10.839561 10.111969 4.215281 3.509943 30 C 10.764615 9.521959 8.762914 2.831117 4.832038 31 C 14.388000 13.184840 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336722 33 H 2.151163 3.232863 2.131864 6.597394 14.053037 34 H 3.898482 4.056437 3.536954 5.833459 13.212361 35 H 6.161023 5.274990 5.830964 7.906721 14.545899 36 H 6.191657 4.684784 4.159935 2.551960 9.716440 37 H 9.197735 8.855379 7.672369 3.343985 7.697710 38 H 11.109102 10.477010 9.380193 4.067023 5.632039 39 H 13.383720 12.546741 11.541507 5.818147 3.486450 40 H 12.633589 11.194118 10.576606 4.857570 3.490832 41 H 10.165402 8.786444 8.136829 2.471238 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942300 43 H 4.007749 3.240816 2.081294 4.604670 11.872319 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658282 3.533854 2.559416 1.397250 17 C 4.369632 4.596448 4.665966 3.833813 2.400972 18 C 4.742283 5.375306 5.054676 4.364681 2.801240 19 C 4.651593 5.278466 4.389609 3.848757 2.409381 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502078 3.565236 2.562794 3.642660 23 C 8.796494 7.193068 5.617188 4.730111 5.881602 24 C 8.970544 7.606006 5.668892 4.785320 5.794920 25 C 10.326593 9.031668 6.987860 6.152008 7.068648 26 C 11.434191 9.995085 8.077308 7.282129 8.289209 27 C 12.697273 11.320832 9.319087 8.542872 9.484407 28 C 12.957617 11.764516 9.603925 8.828162 9.624666 29 C 11.998299 10.965619 8.714054 7.929048 8.602735 30 C 10.657303 9.593663 7.375381 6.555655 7.269792 31 C 14.328653 13.173491 10.977355 10.222663 10.978297 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992167 34 H 4.196449 3.428351 3.760523 2.779420 2.176666 35 H 5.494871 6.313412 6.126337 5.450583 3.886404 36 H 5.851259 5.211024 2.922427 2.195211 2.681776 37 H 9.640931 7.926783 6.531046 5.679835 6.846641 38 H 11.406481 9.821362 8.092107 7.322859 8.433687 39 H 13.566681 12.104891 10.185223 9.430307 10.424325 40 H 12.390066 11.512392 9.189357 8.428313 8.968110 41 H 9.951851 9.053369 6.769319 5.947128 6.518600 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384324 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027764 4.295604 3.008715 22 C 4.545798 5.741989 6.165781 5.536148 4.317951 23 C 6.511505 7.738631 8.340035 7.860844 6.699017 24 C 6.618793 7.744163 8.118008 7.472114 6.341964 25 C 7.927734 8.971383 9.227995 8.517954 7.456452 26 C 9.074243 10.162836 10.509671 9.854531 8.774650 27 C 10.300188 11.329963 11.588311 10.888426 9.860391 28 C 10.515814 11.440407 11.532806 10.750861 9.808180 29 C 9.551867 10.403691 10.384217 9.545612 8.654245 30 C 8.219933 9.124600 9.172361 8.355415 7.401286 31 C 11.876906 12.756454 12.788693 11.985804 11.092172 32 H 4.640215 4.713495 4.910131 4.908379 4.773795 33 H 4.002934 5.097154 6.033868 5.987218 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904198 4.898648 3.934560 2.702865 37 H 7.373206 8.607118 9.286696 8.876027 7.729506 38 H 9.133000 10.292440 10.772448 10.196181 9.070987 39 H 11.197559 12.256465 12.573013 11.906950 10.862542 40 H 9.953291 10.702937 10.545681 9.652847 8.857246 41 H 7.525257 8.352807 8.289569 7.414318 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017359 4.726794 3.020261 2.506567 1.401971 27 C 7.216051 5.984801 4.403933 3.776174 2.422203 28 C 7.411036 6.328533 5.212081 4.262997 2.793625 29 C 6.470859 5.547500 4.963373 3.756133 2.422469 30 C 5.105435 4.162892 3.787023 2.477020 1.402691 31 C 8.790547 7.742589 6.616548 5.692885 4.223534 32 H 6.501454 7.733805 9.821227 9.944517 11.277495 33 H 4.635414 5.285581 6.666386 7.256883 8.706704 34 H 3.894499 4.639290 6.312101 6.646746 8.019775 35 H 6.067700 7.171106 9.302636 9.049696 10.103846 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234591 2.934250 38 H 6.195702 4.838890 2.719188 2.743831 2.166940 39 H 8.151403 6.875376 5.063056 4.654782 3.407539 40 H 6.956499 6.192485 5.909176 4.626395 3.408206 41 H 4.477779 3.773647 4.057909 2.666283 2.149701 42 H 2.690727 3.866104 6.056702 5.867437 7.059315 43 H 2.820215 3.519233 5.223519 5.417531 6.738203 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420405 13.664150 13.870038 12.863065 11.538414 33 H 9.557437 10.913752 11.474712 10.784901 9.411534 34 H 9.054557 10.335257 10.688816 9.836341 8.484090 35 H 11.390168 12.426288 12.313273 11.139772 9.978583 36 H 6.241290 7.313421 7.305264 6.220379 4.923237 37 H 2.887667 4.217662 5.257624 5.292792 4.303297 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878250 3.398026 2.148502 1.084675 42 H 8.225065 9.381011 9.523509 8.542073 7.259388 43 H 7.701644 8.964476 9.365191 8.597050 7.273630 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076921 4.921631 3.519120 0.000000 35 H 13.528584 5.488200 6.994691 4.271828 0.000000 36 H 8.621901 6.661864 5.415044 4.527348 5.884894 37 H 6.589085 10.683056 7.294739 7.066504 10.235883 38 H 4.580394 12.427800 9.278492 8.987597 11.685088 39 H 2.670579 14.555065 11.632484 11.166629 13.417435 40 H 2.673299 13.200195 11.418769 10.337355 11.238901 41 H 4.597573 10.783644 8.981117 7.902386 9.074324 42 H 10.847437 4.590774 3.833081 4.505556 6.125109 43 H 10.742805 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589895 2.231014 0.000000 39 H 8.312693 4.667904 2.458135 0.000000 40 H 6.550926 6.316542 4.964169 4.306403 0.000000 41 H 4.122247 4.783351 4.303149 4.963181 2.484412 42 H 2.691286 7.031930 8.364455 10.294948 8.910084 43 H 3.393563 6.049975 7.616023 9.762981 9.160940 41 42 43 41 H 0.000000 42 H 6.560734 0.000000 43 H 6.801617 1.784663 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): 0.3397144 0.0578700 0.0550342 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 2815.7465147729 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016828376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2880 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3179 992. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000000050 -0.000000087 2 9 -0.000000696 -0.000000210 0.000000302 3 9 -0.000000835 0.000000309 0.000000034 4 8 0.000000149 0.000000218 -0.000000158 5 1 0.000000158 0.000000002 -0.000000043 6 7 -0.000000397 0.000000892 -0.000000422 7 7 -0.000000712 0.000000838 -0.000000323 8 7 -0.000000378 0.000000745 -0.000000345 9 7 0.000000210 -0.000000183 0.000000075 10 7 0.000000848 -0.000000986 0.000000370 11 6 -0.000000720 0.000000897 -0.000000371 12 6 -0.000000182 0.000000779 -0.000000423 13 6 -0.000000250 0.000000612 -0.000000306 14 6 -0.000000148 0.000000242 -0.000000131 15 6 -0.000000468 0.000000082 0.000000065 16 6 -0.000000463 -0.000000002 0.000000081 17 6 -0.000000747 -0.000000102 0.000000221 18 6 -0.000001069 -0.000000135 0.000000296 19 6 -0.000001109 0.000000096 0.000000208 20 6 -0.000000805 0.000000138 0.000000116 21 6 -0.000000110 0.000000109 -0.000000038 22 6 0.000000203 -0.000000037 -0.000000004 23 6 0.000000807 -0.000000196 -0.000000067 24 6 0.000000560 -0.000000280 0.000000002 25 6 0.000000625 -0.000000432 0.000000096 26 6 0.000000966 -0.000000484 0.000000044 27 6 0.000001031 -0.000000680 0.000000123 28 6 0.000000742 -0.000000722 0.000000230 29 6 0.000000398 -0.000000613 0.000000251 30 6 0.000000342 -0.000000511 0.000000202 31 6 0.000000779 -0.000000836 0.000000387 32 1 -0.000000962 0.000000985 -0.000000353 33 1 0.000000096 0.000000730 -0.000000449 34 1 -0.000000206 -0.000000008 0.000000053 35 1 -0.000001269 -0.000000208 0.000000420 36 1 -0.000000336 0.000000120 0.000000014 37 1 0.000001089 -0.000000270 -0.000000098 38 1 0.000001178 -0.000000425 -0.000000015 39 1 0.000001280 -0.000000694 0.000000117 40 1 0.000000174 -0.000000688 0.000000375 41 1 0.000000075 -0.000000435 0.000000246 42 1 -0.000000454 0.000000685 -0.000000287 43 1 -0.000000011 0.000000711 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000516 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 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 96 Trust test= 0.00D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00031 0.00264 0.00567 0.00614 0.01065 Eigenvalues --- 0.01285 0.01344 0.01522 0.01587 0.01795 Eigenvalues --- 0.01811 0.01833 0.01903 0.02023 0.02056 Eigenvalues --- 0.02062 0.02080 0.02123 0.02128 0.02166 Eigenvalues --- 0.02166 0.02172 0.02195 0.02201 0.02293 Eigenvalues --- 0.02370 0.02397 0.02453 0.02463 0.02519 Eigenvalues --- 0.02583 0.04015 0.04667 0.05397 0.05537 Eigenvalues --- 0.05752 0.06149 0.06527 0.07247 0.07325 Eigenvalues --- 0.08152 0.08336 0.09258 0.12636 0.13204 Eigenvalues --- 0.14894 0.15622 0.15838 0.15860 0.15968 Eigenvalues --- 0.15991 0.16005 0.16010 0.16017 0.16144 Eigenvalues --- 0.16284 0.16497 0.19179 0.21089 0.22022 Eigenvalues --- 0.22979 0.22995 0.23409 0.23606 0.23773 Eigenvalues --- 0.23951 0.24351 0.24709 0.24864 0.24937 Eigenvalues --- 0.25060 0.25365 0.25818 0.25985 0.26030 Eigenvalues --- 0.27011 0.30525 0.32465 0.33513 0.34329 Eigenvalues --- 0.34447 0.34895 0.35083 0.35267 0.35298 Eigenvalues --- 0.35318 0.35388 0.35414 0.35630 0.35795 Eigenvalues --- 0.35987 0.36010 0.36394 0.37369 0.40168 Eigenvalues --- 0.40718 0.41215 0.41600 0.42129 0.42356 Eigenvalues --- 0.43248 0.43704 0.44926 0.45055 0.45478 Eigenvalues --- 0.45908 0.46521 0.46743 0.46921 0.48609 Eigenvalues --- 0.49282 0.51350 0.51907 0.52256 0.53029 Eigenvalues --- 0.53875 0.54039 0.54426 0.56465 0.57094 Eigenvalues --- 0.60269 0.66644 1.26188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.70743667D-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= 3.07536865D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 -0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 -0.00000 0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 -0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R32 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R33 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R34 2.04486 -0.00000 0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 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1.95651 -0.00000 0.00000 0.00000 0.00000 1.95651 A9 2.01169 0.00000 0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 -0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 -0.00000 0.00000 -0.00000 -0.00000 1.93163 A16 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A17 1.91777 0.00000 0.00000 -0.00000 -0.00000 1.91777 A18 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A19 1.88893 0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 0.00000 0.00000 0.00000 0.00000 1.82875 A22 1.95189 -0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A24 1.90507 0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 -0.00000 0.00000 -0.00000 -0.00000 1.95144 A26 1.86713 -0.00000 0.00000 -0.00000 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2.09261 A64 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A65 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A66 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A67 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A68 2.09231 -0.00000 0.00000 0.00000 0.00000 2.09231 A69 2.10295 0.00000 0.00000 -0.00000 -0.00000 2.10295 A70 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A72 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D2 3.07904 0.00000 0.00000 0.00000 0.00000 3.07904 D3 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D4 3.12417 -0.00000 0.00000 0.00001 0.00001 3.12418 D5 -2.87971 0.00000 0.00000 0.00000 0.00000 -2.87971 D6 -0.81821 0.00000 0.00000 0.00000 0.00000 -0.81821 D7 1.28149 -0.00000 0.00000 0.00000 0.00000 1.28150 D8 0.00389 0.00000 0.00000 -0.00000 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0.00000 -3.12984 D63 -3.10546 0.00000 0.00000 0.00000 0.00000 -3.10546 D64 0.09118 0.00000 0.00000 0.00000 0.00000 0.09118 D65 0.09010 0.00000 0.00000 0.00000 0.00000 0.09010 D66 -2.99644 0.00000 0.00000 0.00000 0.00000 -2.99644 D67 -0.03922 -0.00000 0.00000 -0.00000 -0.00000 -0.03922 D68 3.04468 -0.00000 0.00000 -0.00000 -0.00000 3.04468 D69 3.04017 0.00000 0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 -0.00000 0.00000 -0.00000 -0.00000 -0.04410 D71 0.07166 -0.00000 0.00000 -0.00000 -0.00000 0.07165 D72 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D73 -3.07123 -0.00000 0.00000 -0.00000 -0.00000 -3.07123 D74 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00763 D76 3.13342 0.00000 0.00000 0.00000 0.00000 3.13342 D77 -3.11538 0.00000 0.00000 -0.00001 -0.00001 -3.11538 D78 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D79 -2.98341 -0.00000 0.00000 -0.00007 -0.00007 -2.98348 D80 0.15600 -0.00000 0.00000 -0.00007 -0.00007 0.15593 D81 0.17478 -0.00000 0.00000 -0.00008 -0.00008 0.17470 D82 -2.96900 -0.00000 0.00000 -0.00008 -0.00008 -2.96908 D83 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D84 0.01647 -0.00000 0.00000 -0.00001 -0.00001 0.01646 D85 0.00549 0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12294 -0.00000 0.00000 -0.00001 -0.00001 -3.12294 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D89 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D90 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D91 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D92 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 D93 3.12665 0.00000 0.00000 0.00001 0.00001 3.12666 D94 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01040 D95 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D99 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D106 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.832310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184311 5.327270 7.763835 2 9 0 -0.091047 7.405810 1.286572 3 9 0 2.995508 10.136964 4.854862 4 8 0 2.694573 5.903338 5.077583 5 1 0 1.744071 5.734014 5.026045 6 7 0 4.827419 6.201769 1.542023 7 7 0 4.811168 8.212090 2.581779 8 7 0 4.680983 7.209821 3.479011 9 7 0 1.876910 7.709041 8.781206 10 7 0 -0.081241 9.166756 15.977937 11 6 0 4.898785 7.555556 1.439856 12 6 0 4.681058 6.023348 2.841301 13 6 0 4.408460 7.491526 4.862919 14 6 0 2.904473 7.296054 5.174689 15 6 0 2.055706 8.086994 4.125159 16 6 0 1.302614 7.384997 3.180511 17 6 0 0.628560 8.093641 2.194388 18 6 0 0.631396 9.492762 2.165032 19 6 0 1.413997 10.162222 3.082682 20 6 0 2.129827 9.476735 4.024079 21 6 0 2.547316 7.824948 6.503932 22 6 0 2.193393 7.100949 7.629116 23 6 0 1.759437 5.486594 9.392354 24 6 0 1.643066 6.831171 9.767296 25 6 0 1.278258 7.310258 11.107853 26 6 0 1.209601 6.440060 12.204923 27 6 0 0.859366 6.913488 13.460335 28 6 0 0.573991 8.275063 13.633225 29 6 0 0.644074 9.155336 12.543771 30 6 0 0.994732 8.671417 11.293332 31 6 0 0.212733 8.767201 14.926258 32 1 0 5.026476 8.072751 0.498830 33 1 0 4.573000 5.083898 3.362226 34 1 0 1.278188 6.302139 3.151695 35 1 0 -0.021760 10.001285 1.456122 36 1 0 2.557245 8.902122 6.630344 37 1 0 1.596444 4.609765 10.005159 38 1 0 1.441093 5.386042 12.090964 39 1 0 0.809178 6.238501 14.308263 40 1 0 0.422464 10.208202 12.684370 41 1 0 1.051883 9.341857 10.442590 42 1 0 4.706661 8.519554 5.056603 43 1 0 4.980627 6.812689 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173041 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802632 4.488455 4.580543 0.966840 0.000000 6 N 6.816283 5.070136 5.460454 4.139840 4.675921 7 N 6.486622 5.134137 3.488362 4.004916 4.639222 8 N 5.304440 5.255233 3.647185 2.864988 3.632737 9 N 2.608136 7.754633 4.749974 4.200709 4.244951 10 N 9.345900 14.796527 11.581471 11.712077 11.621506 11 C 7.233695 4.994431 4.684912 4.563052 5.111848 12 C 5.563237 5.205898 4.880302 2.993574 3.671881 13 C 4.248077 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568652 3.623553 2.370247 2.466499 2.538746 16 C 5.100832 2.351538 3.639048 2.780602 2.515279 17 C 6.410297 1.347248 4.105573 4.168771 3.851038 18 C 7.149089 2.376759 3.638572 5.061978 4.853003 19 C 6.773724 3.617869 2.375381 4.874177 4.847127 20 C 5.586305 4.088393 1.369492 3.768020 3.893675 21 C 2.820908 5.861526 2.875018 2.397654 2.683535 22 C 1.778811 6.748294 4.190139 2.862827 2.974287 23 C 1.690555 8.532959 6.613823 4.434569 4.373340 24 C 2.562913 8.675255 6.073662 4.894890 4.867588 25 C 3.991946 9.916737 7.073833 6.352127 6.299993 26 C 4.680985 11.037878 8.419024 7.300150 7.233287 27 C 6.059841 12.220727 9.434408 8.640539 8.562190 28 C 6.762570 12.395068 9.294626 9.128031 9.050390 29 C 6.314602 11.416032 8.100133 8.397857 8.332565 30 C 5.005574 10.144749 6.899626 7.013363 6.961949 31 C 8.186608 13.710824 10.538174 10.552613 10.467064 32 H 8.270180 5.220574 5.230757 5.577554 6.061316 33 H 5.013904 5.608293 5.499993 2.672531 3.345711 34 H 4.800340 2.563509 4.533856 2.423682 2.013207 35 H 8.154778 2.601929 4.546840 6.106277 5.837133 36 H 3.768746 6.148846 2.206637 3.379739 3.643067 37 H 2.425682 9.310169 7.683285 5.211546 5.106594 38 H 4.390885 11.097829 8.794808 7.143271 7.079969 39 H 6.749138 13.104863 10.456808 9.427221 9.342810 40 H 7.151172 11.748484 8.241773 9.030921 8.967438 41 H 4.957321 9.428002 5.969303 6.580664 6.544816 42 H 4.886925 6.202545 2.363210 3.300534 4.066585 43 H 3.892420 6.620152 3.925261 2.496272 3.444335 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877196 6.018747 0.000000 10 N 15.533244 14.293498 13.517822 7.599488 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451615 12 C 1.319613 2.207911 1.346993 6.781392 14.322419 13 C 3.587108 2.425899 1.438342 4.670014 12.104025 14 C 4.253404 3.346310 2.457387 3.772718 11.363281 15 C 4.231909 3.160734 2.842362 4.674782 12.092178 16 C 4.063118 3.654110 3.396052 5.639380 12.994761 17 C 4.651363 4.202180 4.342065 6.715092 13.843468 18 C 5.368928 4.391389 4.830892 6.964677 13.835117 19 C 5.450713 3.949012 4.421193 6.221379 13.019765 20 C 4.915588 3.296839 3.456066 5.081236 12.160577 21 C 5.696852 4.545128 3.752475 2.376732 9.923029 22 C 6.693229 5.793358 4.839766 1.340615 8.896309 23 C 8.458823 7.945144 6.817079 2.307937 7.765409 24 C 8.842588 7.973422 6.993915 1.340788 6.855673 25 C 10.263059 9.273008 8.353912 2.435302 5.386329 26 C 11.262452 10.426710 9.422556 3.711799 4.830815 27 C 12.581659 11.646720 10.692025 4.854127 3.507175 28 C 12.984120 11.836050 11.005008 5.055697 2.592704 29 C 12.135171 10.839542 10.111950 4.215276 3.509944 30 C 10.764603 9.521939 8.762895 2.831110 4.832038 31 C 14.387999 13.184836 12.386693 6.453747 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336718 33 H 2.151163 3.232863 2.131864 6.597395 14.053037 34 H 3.898481 4.056435 3.536953 5.833458 13.212364 35 H 6.161026 5.274990 5.830965 7.906718 14.545896 36 H 6.191656 4.684783 4.159934 2.551961 9.716436 37 H 9.197736 8.855380 7.672371 3.343985 7.697718 38 H 11.109130 10.477049 9.380234 4.067034 5.632038 39 H 13.383739 12.546768 11.541535 5.818152 3.486450 40 H 12.633567 11.194084 10.576574 4.857562 3.490832 41 H 10.165378 8.786407 8.136792 2.471226 5.652848 42 H 4.211767 2.496039 2.050575 4.747325 11.942295 43 H 4.007749 3.240816 2.081294 4.604672 11.872316 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998928 3.658283 3.533854 2.559416 1.397250 17 C 4.369631 4.596450 4.665966 3.833813 2.400972 18 C 4.742284 5.375308 5.054676 4.364681 2.801239 19 C 4.651595 5.278469 4.389609 3.848757 2.409382 20 C 4.246912 4.453495 3.136379 2.584444 1.395381 21 C 5.589888 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565238 2.562794 3.642658 23 C 8.796496 7.193071 5.617193 4.730111 5.881598 24 C 8.970546 7.606009 5.668896 4.785321 5.794918 25 C 10.326595 9.031670 6.987862 6.152008 7.068646 26 C 11.434207 9.995102 8.077333 7.282136 8.289202 27 C 12.697286 11.320846 9.319107 8.542876 9.484400 28 C 12.957615 11.764516 9.603924 8.828161 9.624665 29 C 11.998283 10.965605 8.714032 7.929041 8.602737 30 C 10.657288 9.593649 7.375358 6.555648 7.269796 31 C 14.328650 13.173490 10.977352 10.222662 10.978295 32 H 1.081353 3.131539 4.445789 5.193247 4.687850 33 H 3.148132 1.079632 2.841799 3.310988 3.992170 34 H 4.196447 3.428351 3.760522 2.779420 2.176666 35 H 5.494872 6.313415 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922425 2.195211 2.681777 37 H 9.640932 7.926785 6.531050 5.679835 6.846637 38 H 11.406513 9.821394 8.092155 7.322874 8.433679 39 H 13.566703 12.104914 10.185255 9.430315 10.424316 40 H 12.390040 11.512368 9.189319 8.428302 8.968115 41 H 9.951822 9.053342 6.769274 5.947115 6.518610 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789503 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725039 5.027764 4.295604 3.008715 22 C 4.545796 5.741987 6.165779 5.536146 4.317950 23 C 6.511498 7.738623 8.340027 7.860838 6.699014 24 C 6.618789 7.744158 8.118002 7.472110 6.341962 25 C 7.927731 8.971379 9.227990 8.517950 7.456449 26 C 9.074225 10.162812 10.509649 9.854519 8.774646 27 C 10.300173 11.329942 11.588291 10.888414 9.860387 28 C 10.515814 11.440405 11.532803 10.750857 9.808177 29 C 9.551880 10.403709 10.384231 9.545617 8.654243 30 C 8.219948 9.124620 9.172377 8.355421 7.401285 31 C 11.876906 12.756453 12.788690 11.985800 11.092168 32 H 4.640213 4.713494 4.910131 4.908379 4.773796 33 H 4.002937 5.097157 6.033871 5.987221 5.069926 34 H 1.083516 2.132588 3.401752 3.863087 3.400647 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972042 4.904200 4.898650 3.934562 2.702866 37 H 7.373199 8.607109 9.286688 8.876021 7.729502 38 H 9.132972 10.292401 10.772414 10.196164 9.070984 39 H 11.197535 12.256432 12.572982 11.906933 10.862537 40 H 9.953315 10.702969 10.545709 9.652857 8.857244 41 H 7.525288 8.352848 8.289605 7.414335 6.509796 42 H 4.049010 5.000459 5.090786 4.175687 2.936388 43 H 4.385797 5.613217 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224287 1.400718 0.000000 25 C 4.803280 3.603178 2.549553 1.469592 0.000000 26 C 6.017366 4.726799 3.020258 2.506569 1.401971 27 C 7.216056 5.984804 4.403933 3.776175 2.422203 28 C 7.411034 6.328533 5.212085 4.262998 2.793626 29 C 6.470851 5.547497 4.963379 3.756133 2.422470 30 C 5.105426 4.162888 3.787029 2.477020 1.402691 31 C 8.790545 7.742589 6.616552 5.692886 4.223535 32 H 6.501454 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285582 6.666389 7.256886 8.706707 34 H 3.894500 4.639289 6.312095 6.646743 8.019773 35 H 6.067700 7.171103 9.302627 9.049690 10.103840 36 H 1.084612 2.091449 4.464418 3.868465 4.921170 37 H 4.847695 3.493984 1.082093 2.234591 2.934253 38 H 6.195718 4.838899 2.719182 2.743834 2.166941 39 H 8.151412 6.875381 5.063054 4.654783 3.407539 40 H 6.956486 6.192479 5.909183 4.626394 3.408206 41 H 4.477763 3.773639 4.057916 2.666283 2.149701 42 H 2.690727 3.866107 6.056708 5.867442 7.059318 43 H 2.820214 3.519236 5.223527 5.417537 6.738207 26 27 28 29 30 26 C 0.000000 27 C 1.386671 0.000000 28 C 2.410661 1.401862 0.000000 29 C 2.794165 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420420 13.664161 13.870036 12.863050 11.538399 33 H 9.557454 10.913766 11.474713 10.784889 9.411522 34 H 9.054539 10.335242 10.688817 9.836357 8.484108 35 H 11.390140 12.426262 12.313269 11.139790 9.978603 36 H 6.241300 7.313428 7.305261 6.220366 4.923224 37 H 2.887662 4.217661 5.257631 5.292804 4.303308 38 H 1.085140 2.132294 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878571 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225096 9.381036 9.523507 8.542044 7.259358 43 H 7.701679 8.964504 9.365190 8.597022 7.273600 31 32 33 34 35 31 C 0.000000 32 H 15.225146 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076923 4.921628 3.519122 0.000000 35 H 13.528581 5.488200 6.994694 4.271827 0.000000 36 H 8.621898 6.661864 5.415044 4.527350 5.884897 37 H 6.589093 10.683056 7.294741 7.066497 10.235873 38 H 4.580393 12.427830 9.278524 8.987564 11.685045 39 H 2.670579 14.555085 11.632505 11.166603 13.417396 40 H 2.673300 13.200169 11.418748 10.337383 11.238937 41 H 4.597573 10.783617 8.981093 7.902421 9.074368 42 H 10.847433 4.590774 3.833081 4.505555 6.125109 43 H 10.742802 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544081 0.000000 38 H 6.589915 2.230992 0.000000 39 H 8.312704 4.667898 2.458133 0.000000 40 H 6.550905 6.316557 4.964168 4.306403 0.000000 41 H 4.122220 4.783366 4.303150 4.963180 2.484411 42 H 2.691284 7.031935 8.364512 10.294988 8.910034 43 H 3.393560 6.049982 7.616088 9.763025 9.160892 41 42 43 41 H 0.000000 42 H 6.560674 0.000000 43 H 6.801559 1.784663 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): 0.3397142 0.0578700 0.0550343 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 2815.7465620738 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017301686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000065 -0.000038 0.000021 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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2291 2111. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2839 1368. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 -0.000000046 -0.000000148 2 9 -0.000000697 -0.000000209 0.000000294 3 9 -0.000000869 0.000000281 0.000000002 4 8 0.000000139 0.000000197 -0.000000147 5 1 0.000000184 0.000000013 -0.000000045 6 7 -0.000000378 0.000000882 -0.000000425 7 7 -0.000000720 0.000000839 -0.000000325 8 7 -0.000000349 0.000000737 -0.000000351 9 7 0.000000229 -0.000000175 0.000000063 10 7 0.000000846 -0.000000983 0.000000383 11 6 -0.000000728 0.000000901 -0.000000359 12 6 -0.000000215 0.000000784 -0.000000425 13 6 -0.000000246 0.000000612 -0.000000303 14 6 -0.000000152 0.000000230 -0.000000105 15 6 -0.000000488 0.000000170 0.000000049 16 6 -0.000000467 0.000000000 0.000000096 17 6 -0.000000754 -0.000000123 0.000000217 18 6 -0.000001043 -0.000000079 0.000000311 19 6 -0.000001074 -0.000000013 0.000000262 20 6 -0.000000811 0.000000179 0.000000088 21 6 -0.000000112 0.000000104 -0.000000036 22 6 0.000000195 -0.000000011 -0.000000046 23 6 0.000000800 -0.000000212 -0.000000041 24 6 0.000000537 -0.000000248 0.000000024 25 6 0.000000623 -0.000000414 0.000000106 26 6 0.000000969 -0.000000485 0.000000055 27 6 0.000001040 -0.000000655 0.000000149 28 6 0.000000747 -0.000000721 0.000000221 29 6 0.000000378 -0.000000628 0.000000257 30 6 0.000000333 -0.000000518 0.000000210 31 6 0.000000784 -0.000000851 0.000000350 32 1 -0.000000959 0.000000984 -0.000000352 33 1 0.000000094 0.000000733 -0.000000450 34 1 -0.000000207 -0.000000004 0.000000051 35 1 -0.000001276 -0.000000209 0.000000413 36 1 -0.000000324 0.000000107 0.000000016 37 1 0.000001087 -0.000000299 -0.000000066 38 1 0.000001204 -0.000000435 -0.000000021 39 1 0.000001299 -0.000000688 0.000000117 40 1 0.000000163 -0.000000699 0.000000372 41 1 0.000000059 -0.000000438 0.000000240 42 1 -0.000000456 0.000000676 -0.000000287 43 1 -0.000000013 0.000000714 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001299 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000018 Search for a local minimum. Step number 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 97 DE= 4.09D-12 DEPred=-3.83D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00045 0.00211 0.00569 0.00610 0.01062 Eigenvalues --- 0.01278 0.01341 0.01517 0.01586 0.01793 Eigenvalues --- 0.01803 0.01833 0.01902 0.02023 0.02054 Eigenvalues --- 0.02062 0.02075 0.02123 0.02128 0.02166 Eigenvalues --- 0.02166 0.02171 0.02195 0.02201 0.02293 Eigenvalues --- 0.02369 0.02398 0.02453 0.02463 0.02522 Eigenvalues --- 0.02585 0.04013 0.04664 0.05392 0.05534 Eigenvalues --- 0.05750 0.06126 0.06518 0.07272 0.07320 Eigenvalues --- 0.08147 0.08336 0.09246 0.12624 0.13200 Eigenvalues --- 0.14876 0.15613 0.15839 0.15851 0.15967 Eigenvalues --- 0.15993 0.16006 0.16010 0.16017 0.16144 Eigenvalues --- 0.16286 0.16492 0.19192 0.21049 0.22021 Eigenvalues --- 0.22970 0.22995 0.23407 0.23592 0.23775 Eigenvalues --- 0.23947 0.24339 0.24692 0.24879 0.24937 Eigenvalues --- 0.25062 0.25365 0.25813 0.25976 0.26025 Eigenvalues --- 0.26998 0.30519 0.32422 0.33520 0.34334 Eigenvalues --- 0.34431 0.34897 0.35074 0.35267 0.35297 Eigenvalues --- 0.35318 0.35388 0.35413 0.35629 0.35793 Eigenvalues --- 0.35990 0.36011 0.36391 0.37373 0.40180 Eigenvalues --- 0.40724 0.41222 0.41593 0.42124 0.42357 Eigenvalues --- 0.43262 0.43729 0.44925 0.45008 0.45481 Eigenvalues --- 0.45923 0.46519 0.46731 0.46916 0.48618 Eigenvalues --- 0.49269 0.51338 0.51919 0.52255 0.53077 Eigenvalues --- 0.53919 0.54046 0.54414 0.56483 0.57078 Eigenvalues --- 0.60243 0.66546 1.26194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-9.19188967D-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: 0.24185 0.75815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 -0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 -0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 -0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 -0.00000 -0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 -0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 -0.00000 0.00000 0.00000 2.49466 R11 2.54545 0.00000 -0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53339 0.00000 0.00000 -0.00000 0.00000 2.53339 R14 2.53372 -0.00000 -0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 -0.00000 0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06494 -0.00000 -0.00000 0.00000 0.00000 2.06494 R21 2.95638 0.00000 -0.00000 0.00000 -0.00000 2.95638 R22 2.78642 -0.00000 -0.00000 0.00000 0.00000 2.78642 R23 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R24 2.63689 -0.00000 -0.00000 0.00000 0.00000 2.63689 R25 2.62459 0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 -0.00000 0.00000 -0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 -0.00000 -0.00000 0.00000 -0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 -0.00000 0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 -0.00000 0.00000 -0.00000 2.61539 R32 2.04962 0.00000 -0.00000 0.00000 0.00000 2.04962 R33 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 0.00000 0.00000 -0.00000 0.00000 2.04486 R35 2.77713 -0.00000 -0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 -0.00000 -0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 0.00000 0.00000 -0.00000 0.00000 2.05062 R40 2.64913 0.00000 -0.00000 0.00000 0.00000 2.64913 R41 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65013 0.00000 0.00000 0.00000 0.00000 2.65013 R43 2.70214 0.00000 -0.00000 0.00000 0.00000 2.70214 R44 2.61898 -0.00000 0.00000 0.00000 0.00000 2.61898 R45 2.05051 0.00000 -0.00000 0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 -0.00000 0.00000 2.04974 A1 1.55106 -0.00000 -0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 -0.00000 -0.00000 0.00000 -0.00000 1.89927 A3 1.78693 -0.00000 -0.00000 0.00000 -0.00000 1.78693 A4 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-0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 -0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 D105 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 -0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.470384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184299 5.327270 7.763833 2 9 0 -0.091050 7.405841 1.286574 3 9 0 2.995534 10.136961 4.854865 4 8 0 2.694560 5.903337 5.077581 5 1 0 1.744057 5.734021 5.026044 6 7 0 4.827407 6.201756 1.542020 7 7 0 4.811176 8.212075 2.581780 8 7 0 4.680981 7.209805 3.479010 9 7 0 1.876913 7.709043 8.781206 10 7 0 -0.081251 9.166751 15.977935 11 6 0 4.898786 7.555543 1.439855 12 6 0 4.681044 6.023334 2.841298 13 6 0 4.408461 7.491510 4.862918 14 6 0 2.904472 7.296051 5.174689 15 6 0 2.055712 8.087000 4.125160 16 6 0 1.302612 7.385011 3.180512 17 6 0 0.628564 8.093664 2.194391 18 6 0 0.631414 9.492785 2.165036 19 6 0 1.414022 10.162236 3.082687 20 6 0 2.129846 9.476740 4.024082 21 6 0 2.547319 7.824946 6.503932 22 6 0 2.193392 7.100949 7.629116 23 6 0 1.759428 5.486596 9.392353 24 6 0 1.643066 6.831173 9.767296 25 6 0 1.278258 7.310260 11.107852 26 6 0 1.209662 6.440072 12.204934 27 6 0 0.859425 6.913499 13.460346 28 6 0 0.573987 8.275062 13.633224 29 6 0 0.644011 9.155324 12.543759 30 6 0 0.994671 8.671408 11.293320 31 6 0 0.212725 8.767198 14.926256 32 1 0 5.026483 8.072738 0.498831 33 1 0 4.572977 5.083884 3.362220 34 1 0 1.278176 6.302154 3.151694 35 1 0 -0.021739 10.001314 1.456128 36 1 0 2.557257 8.902120 6.630346 37 1 0 1.596426 4.609768 10.005158 38 1 0 1.441208 5.386064 12.090984 39 1 0 0.809285 6.238519 14.308283 40 1 0 0.422351 10.208182 12.684348 41 1 0 1.051776 9.341840 10.442568 42 1 0 4.706672 8.519535 5.056604 43 1 0 4.980622 6.812666 5.499970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173044 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488456 4.580543 0.966840 0.000000 6 N 6.816283 5.070137 5.460452 4.139841 4.675923 7 N 6.486622 5.134140 3.488360 4.004917 4.639224 8 N 5.304439 5.255234 3.647184 2.864989 3.632737 9 N 2.608136 7.754632 4.749974 4.200709 4.244950 10 N 9.345897 14.796519 11.581477 11.712076 11.621502 11 C 7.233695 4.994434 4.684910 4.563053 5.111850 12 C 5.563237 5.205898 4.880300 2.993574 3.671882 13 C 4.248075 5.748319 2.999139 2.346451 3.196002 14 C 3.331429 4.909445 2.860306 1.411788 1.951563 15 C 4.568653 3.623553 2.370247 2.466499 2.538746 16 C 5.100834 2.351538 3.639048 2.780602 2.515280 17 C 6.410299 1.347248 4.105573 4.168772 3.851039 18 C 7.149091 2.376759 3.638572 5.061979 4.853004 19 C 6.773725 3.617869 2.375381 4.874177 4.847128 20 C 5.586306 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683534 22 C 1.778811 6.748294 4.190139 2.862827 2.974286 23 C 1.690555 8.532961 6.613823 4.434569 4.373341 24 C 2.562912 8.675254 6.073662 4.894890 4.867587 25 C 3.991945 9.916736 7.073834 6.352127 6.299991 26 C 4.680985 11.037896 8.419017 7.300149 7.233294 27 C 6.059841 12.220741 9.434404 8.640538 8.562195 28 C 6.762568 12.395063 9.294630 9.128030 9.050386 29 C 6.314600 11.416007 8.100146 8.397856 8.332554 30 C 5.005572 10.144723 6.899638 7.013362 6.961937 31 C 8.186606 13.710817 10.538178 10.552612 10.467060 32 H 8.270180 5.220578 5.230755 5.577555 6.061319 33 H 5.013903 5.608292 5.499991 2.672530 3.345711 34 H 4.800342 2.563509 4.533856 2.423683 2.013208 35 H 8.154781 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148844 2.206638 3.379739 3.643066 37 H 2.425683 9.310172 7.683286 5.211548 5.106595 38 H 4.390885 11.097864 8.794792 7.143268 7.079983 39 H 6.749138 13.104890 10.456799 9.427220 9.342820 40 H 7.151170 11.748445 8.241793 9.030921 8.967421 41 H 4.957319 9.427957 5.969325 6.580664 6.544795 42 H 4.886922 6.202546 2.363209 3.300534 4.066585 43 H 3.892416 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877196 6.018748 0.000000 10 N 15.533247 14.293503 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451619 12 C 1.319613 2.207911 1.346993 6.781392 14.322422 13 C 3.587108 2.425899 1.438342 4.670014 12.104030 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231909 3.160735 2.842361 4.674782 12.092177 16 C 4.063118 3.654112 3.396053 5.639378 12.994757 17 C 4.651364 4.202182 4.342066 6.715090 13.843462 18 C 5.368927 4.391390 4.830892 6.964675 13.835113 19 C 5.450711 3.949012 4.421193 6.221378 13.019764 20 C 4.915586 3.296838 3.456065 5.081236 12.160578 21 C 5.696852 4.545128 3.752475 2.376732 9.923031 22 C 6.693230 5.793358 4.839766 1.340615 8.896309 23 C 8.458823 7.945144 6.817078 2.307937 7.765406 24 C 8.842588 7.973421 6.993914 1.340788 6.855672 25 C 10.263059 9.273008 8.353912 2.435302 5.386328 26 C 11.262443 10.426696 9.422542 3.711795 4.830815 27 C 12.581652 11.646709 10.692014 4.854124 3.507174 28 C 12.984121 11.836053 11.005010 5.055697 2.592704 29 C 12.135181 10.839557 10.111966 4.215280 3.509944 30 C 10.764613 9.521955 8.762911 2.831115 4.832038 31 C 14.388001 13.184840 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336722 33 H 2.151163 3.232863 2.131864 6.597396 14.053039 34 H 3.898483 4.056438 3.536955 5.833457 13.212358 35 H 6.161026 5.274992 5.830965 7.906716 14.545890 36 H 6.191656 4.684783 4.159934 2.551961 9.716439 37 H 9.197737 8.855381 7.672371 3.343985 7.697712 38 H 11.109110 10.477021 9.380206 4.067025 5.632039 39 H 13.383727 12.546750 11.541516 5.818149 3.486450 40 H 12.633584 11.194110 10.576599 4.857568 3.490832 41 H 10.165396 8.786435 8.136821 2.471235 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942301 43 H 4.007749 3.240816 2.081294 4.604673 11.872322 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998930 3.658284 3.533855 2.559416 1.397250 17 C 4.369633 4.596450 4.665967 3.833813 2.400972 18 C 4.742285 5.375307 5.054677 4.364682 2.801239 19 C 4.651594 5.278467 4.389609 3.848757 2.409382 20 C 4.246911 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503589 1.474509 2.443135 22 C 6.769990 5.502079 3.565238 2.562794 3.642658 23 C 8.796496 7.193070 5.617191 4.730111 5.881599 24 C 8.970546 7.606009 5.668895 4.785321 5.794918 25 C 10.326595 9.031670 6.987862 6.152008 7.068645 26 C 11.434196 9.995091 8.077316 7.282131 8.289205 27 C 12.697278 11.320837 9.319094 8.542873 9.484403 28 C 12.957617 11.764518 9.603927 8.828162 9.624664 29 C 11.998295 10.965617 8.714050 7.929046 8.602733 30 C 10.657300 9.593661 7.375377 6.555653 7.269791 31 C 14.328653 13.173492 10.977356 10.222663 10.978295 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428352 3.760523 2.779420 2.176666 35 H 5.494873 6.313414 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922426 2.195211 2.681776 37 H 9.640933 7.926786 6.531049 5.679835 6.846639 38 H 11.406490 9.821372 8.092121 7.322863 8.433683 39 H 13.566688 12.104899 10.185233 9.430309 10.424321 40 H 12.390060 11.512388 9.189350 8.428310 8.968109 41 H 9.951844 9.053364 6.769310 5.947125 6.518601 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545795 5.741986 6.165778 5.536146 4.317950 23 C 6.511500 7.738625 8.340029 7.860840 6.699015 24 C 6.618789 7.744158 8.118002 7.472110 6.341962 25 C 7.927730 8.971378 9.227989 8.517950 7.456450 26 C 9.074235 10.162825 10.509661 9.854525 8.774647 27 C 10.300181 11.329953 11.588301 10.888419 9.860388 28 C 10.515810 11.440402 11.532800 10.750856 9.808177 29 C 9.551866 10.403690 10.384215 9.545610 8.654242 30 C 8.219933 9.124601 9.172360 8.355413 7.401284 31 C 11.876902 12.756448 12.788687 11.985799 11.092169 32 H 4.640215 4.713496 4.910133 4.908379 4.773795 33 H 4.002936 5.097155 6.033869 5.987219 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400647 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972040 4.904198 4.898647 3.934560 2.702865 37 H 7.373201 8.607111 9.286690 8.876022 7.729503 38 H 9.132990 10.292426 10.772435 10.196174 9.070984 39 H 11.197549 12.256452 12.573000 11.906942 10.862539 40 H 9.953293 10.702940 10.545683 9.652845 8.857243 41 H 7.525261 8.352813 8.289573 7.414319 6.509793 42 H 4.049011 5.000459 5.090787 4.175687 2.936388 43 H 4.385798 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017360 4.726795 3.020260 2.506568 1.401971 27 C 7.216052 5.984801 4.403932 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470857 5.547500 4.963374 3.756133 2.422470 30 C 5.105433 4.162891 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733806 9.821228 9.944518 11.277495 33 H 4.635415 5.285582 6.666389 7.256886 8.706707 34 H 3.894499 4.639288 6.312097 6.646743 8.019771 35 H 6.067699 7.171102 9.302629 9.049690 10.103838 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934250 38 H 6.195706 4.838892 2.719187 2.743832 2.166940 39 H 8.151405 6.875377 5.063055 4.654782 3.407539 40 H 6.956496 6.192484 5.909178 4.626395 3.408206 41 H 4.477775 3.773645 4.057910 2.666283 2.149701 42 H 2.690727 3.866106 6.056706 5.867440 7.059318 43 H 2.820215 3.519236 5.223524 5.417536 6.738208 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420410 13.664153 13.870038 12.863061 11.538410 33 H 9.557443 10.913758 11.474714 10.784899 9.411533 34 H 9.054549 10.335250 10.688812 9.836342 8.484091 35 H 11.390155 12.426275 12.313266 11.139770 9.978582 36 H 6.241293 7.313423 7.305263 6.220376 4.923234 37 H 2.887666 4.217662 5.257625 5.292794 4.303300 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225075 9.381020 9.523511 8.542068 7.259382 43 H 7.701656 8.964487 9.365194 8.597046 7.273625 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895950 4.163883 0.000000 34 H 12.076917 4.921631 3.519122 0.000000 35 H 13.528576 5.488202 6.994693 4.271827 0.000000 36 H 8.621901 6.661863 5.415044 4.527349 5.884894 37 H 6.589087 10.683057 7.294742 7.066499 10.235875 38 H 4.580394 12.427808 9.278502 8.987585 11.685072 39 H 2.670579 14.555071 11.632492 11.166619 13.417419 40 H 2.673300 13.200189 11.418765 10.337358 11.238903 41 H 4.597573 10.783637 8.981113 7.902391 9.074329 42 H 10.847439 4.590774 3.833081 4.505557 6.125110 43 H 10.742808 5.157643 2.779359 4.413969 7.179398 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589900 2.231008 0.000000 39 H 8.312695 4.667902 2.458134 0.000000 40 H 6.550921 6.316546 4.964169 4.306403 0.000000 41 H 4.122241 4.783355 4.303150 4.963180 2.484411 42 H 2.691285 7.031933 8.364471 10.294961 8.910073 43 H 3.393562 6.049981 7.616043 9.762996 9.160931 41 42 43 41 H 0.000000 42 H 6.560721 0.000000 43 H 6.801605 1.784663 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): 0.3397142 0.0578700 0.0550343 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 2815.7465575371 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017256116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000049 0.000028 -0.000015 Rot= 1.000000 -0.000000 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3299 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2468 1721. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000000033 -0.000000135 2 9 -0.000000707 -0.000000217 0.000000286 3 9 -0.000000880 0.000000271 -0.000000004 4 8 0.000000133 0.000000212 -0.000000159 5 1 0.000000176 0.000000006 -0.000000040 6 7 -0.000000397 0.000000883 -0.000000423 7 7 -0.000000721 0.000000823 -0.000000314 8 7 -0.000000363 0.000000748 -0.000000353 9 7 0.000000224 -0.000000152 0.000000033 10 7 0.000000844 -0.000000978 0.000000393 11 6 -0.000000716 0.000000905 -0.000000366 12 6 -0.000000189 0.000000788 -0.000000416 13 6 -0.000000243 0.000000625 -0.000000310 14 6 -0.000000171 0.000000255 -0.000000103 15 6 -0.000000491 0.000000167 0.000000026 16 6 -0.000000441 -0.000000006 0.000000117 17 6 -0.000000748 -0.000000118 0.000000221 18 6 -0.000001057 -0.000000076 0.000000306 19 6 -0.000001072 -0.000000003 0.000000260 20 6 -0.000000793 0.000000158 0.000000115 21 6 -0.000000110 0.000000115 -0.000000030 22 6 0.000000213 -0.000000028 -0.000000058 23 6 0.000000809 -0.000000232 -0.000000053 24 6 0.000000545 -0.000000267 0.000000051 25 6 0.000000618 -0.000000411 0.000000101 26 6 0.000000956 -0.000000493 0.000000078 27 6 0.000001010 -0.000000609 0.000000150 28 6 0.000000732 -0.000000701 0.000000261 29 6 0.000000395 -0.000000657 0.000000306 30 6 0.000000337 -0.000000489 0.000000227 31 6 0.000000814 -0.000000887 0.000000257 32 1 -0.000000959 0.000000984 -0.000000354 33 1 0.000000098 0.000000733 -0.000000452 34 1 -0.000000206 -0.000000004 0.000000050 35 1 -0.000001273 -0.000000209 0.000000411 36 1 -0.000000334 0.000000094 0.000000015 37 1 0.000001084 -0.000000301 -0.000000071 38 1 0.000001190 -0.000000441 -0.000000020 39 1 0.000001290 -0.000000692 0.000000103 40 1 0.000000175 -0.000000704 0.000000365 41 1 0.000000072 -0.000000435 0.000000236 42 1 -0.000000461 0.000000665 -0.000000290 43 1 -0.000000010 0.000000712 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000008 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 98 DE= -4.00D-11 DEPred=-1.47D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00033 0.00255 0.00567 0.00612 0.01067 Eigenvalues --- 0.01285 0.01335 0.01522 0.01586 0.01794 Eigenvalues --- 0.01806 0.01833 0.01907 0.02024 0.02057 Eigenvalues --- 0.02062 0.02082 0.02123 0.02128 0.02166 Eigenvalues --- 0.02167 0.02172 0.02195 0.02201 0.02292 Eigenvalues --- 0.02370 0.02397 0.02452 0.02463 0.02522 Eigenvalues --- 0.02584 0.04018 0.04665 0.05391 0.05536 Eigenvalues --- 0.05751 0.06143 0.06527 0.07257 0.07319 Eigenvalues --- 0.08152 0.08336 0.09258 0.12629 0.13217 Eigenvalues --- 0.14884 0.15617 0.15834 0.15865 0.15968 Eigenvalues --- 0.15992 0.16006 0.16010 0.16018 0.16145 Eigenvalues --- 0.16287 0.16490 0.19125 0.21083 0.22023 Eigenvalues --- 0.22978 0.22996 0.23395 0.23598 0.23777 Eigenvalues --- 0.23954 0.24350 0.24709 0.24858 0.24938 Eigenvalues --- 0.25062 0.25367 0.25817 0.25980 0.26028 Eigenvalues --- 0.27007 0.30533 0.32476 0.33518 0.34329 Eigenvalues --- 0.34453 0.34896 0.35081 0.35266 0.35298 Eigenvalues --- 0.35319 0.35388 0.35411 0.35632 0.35795 Eigenvalues --- 0.35992 0.36010 0.36413 0.37314 0.40179 Eigenvalues --- 0.40741 0.41212 0.41589 0.42139 0.42356 Eigenvalues --- 0.43275 0.43739 0.44931 0.45047 0.45484 Eigenvalues --- 0.45915 0.46520 0.46746 0.46924 0.48616 Eigenvalues --- 0.49270 0.51349 0.51931 0.52257 0.53022 Eigenvalues --- 0.53934 0.54026 0.54410 0.56482 0.57092 Eigenvalues --- 0.60277 0.66687 1.26182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.17285364D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92456 0.07544 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 -0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 -0.00000 0.00000 0.00000 3.19469 R3 2.54593 0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 -0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 -0.00000 0.00000 0.00000 2.66789 R7 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 -0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 -0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 0.00000 -0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 -0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 -0.00000 0.00000 0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R21 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 0.00000 -0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 0.00000 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0.00763 D76 3.13342 0.00000 0.00000 0.00000 0.00000 3.13342 D77 -3.11538 -0.00000 -0.00000 -0.00000 -0.00000 -3.11538 D78 0.01041 0.00000 -0.00000 0.00000 -0.00000 0.01041 D79 -2.98342 -0.00000 -0.00000 0.00000 -0.00000 -2.98343 D80 0.15598 -0.00000 -0.00000 -0.00000 -0.00000 0.15598 D81 0.17476 -0.00000 -0.00000 -0.00000 -0.00000 0.17476 D82 -2.96902 -0.00000 -0.00000 -0.00000 -0.00000 -2.96902 D83 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D84 0.01647 -0.00000 -0.00000 0.00000 -0.00000 0.01647 D85 0.00549 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D86 -3.12294 0.00000 -0.00000 0.00000 -0.00000 -3.12294 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D89 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D90 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D91 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D92 -3.13909 0.00000 -0.00000 0.00000 -0.00000 -3.13909 D93 3.12665 -0.00000 0.00000 -0.00000 0.00000 3.12665 D94 -0.01040 0.00000 0.00000 -0.00000 0.00000 -0.01040 D95 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D97 3.13523 -0.00000 0.00000 -0.00000 0.00000 3.13523 D98 -0.00428 -0.00000 0.00000 -0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D102 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D104 3.14093 -0.00000 0.00000 -0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D106 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.215250D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184299 5.327270 7.763834 2 9 0 -0.091048 7.405838 1.286571 3 9 0 2.995531 10.136961 4.854865 4 8 0 2.694559 5.903337 5.077581 5 1 0 1.744056 5.734021 5.026044 6 7 0 4.827409 6.201757 1.542021 7 7 0 4.811176 8.212076 2.581781 8 7 0 4.680981 7.209806 3.479011 9 7 0 1.876911 7.709042 8.781206 10 7 0 -0.081248 9.166751 15.977936 11 6 0 4.898787 7.555544 1.439856 12 6 0 4.681045 6.023335 2.841299 13 6 0 4.408459 7.491511 4.862919 14 6 0 2.904470 7.296051 5.174689 15 6 0 2.055711 8.087000 4.125159 16 6 0 1.302612 7.385011 3.180510 17 6 0 0.628565 8.093662 2.194388 18 6 0 0.631414 9.492783 2.165033 19 6 0 1.414020 10.162235 3.082685 20 6 0 2.129844 9.476740 4.024081 21 6 0 2.547317 7.824947 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759429 5.486595 9.392354 24 6 0 1.643066 6.831173 9.767296 25 6 0 1.278258 7.310260 11.107853 26 6 0 1.209659 6.440071 12.204934 27 6 0 0.859422 6.913498 13.460346 28 6 0 0.573988 8.275062 13.633225 29 6 0 0.644016 9.155325 12.543760 30 6 0 0.994676 8.671408 11.293321 31 6 0 0.212727 8.767198 14.926257 32 1 0 5.026484 8.072739 0.498832 33 1 0 4.572978 5.083885 3.362222 34 1 0 1.278177 6.302153 3.151693 35 1 0 -0.021738 10.001312 1.456124 36 1 0 2.557254 8.902121 6.630345 37 1 0 1.596428 4.609768 10.005158 38 1 0 1.441201 5.386063 12.090983 39 1 0 0.809280 6.238517 14.308283 40 1 0 0.422359 10.208183 12.684350 41 1 0 1.051783 9.341841 10.442570 42 1 0 4.706669 8.519536 5.056605 43 1 0 4.980620 6.812668 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173046 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802633 4.488456 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460453 4.139841 4.675923 7 N 6.486621 5.134139 3.488361 4.004917 4.639224 8 N 5.304438 5.255234 3.647184 2.864989 3.632738 9 N 2.608136 7.754634 4.749974 4.200709 4.244950 10 N 9.345898 14.796524 11.581476 11.712076 11.621502 11 C 7.233694 4.994433 4.684910 4.563053 5.111851 12 C 5.563236 5.205897 4.880300 2.993574 3.671882 13 C 4.248074 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100835 2.351538 3.639048 2.780602 2.515280 17 C 6.410301 1.347248 4.105573 4.168772 3.851039 18 C 7.149092 2.376759 3.638572 5.061978 4.853004 19 C 6.773726 3.617869 2.375381 4.874177 4.847128 20 C 5.586306 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683534 22 C 1.778811 6.748295 4.190139 2.862826 2.974286 23 C 1.690555 8.532964 6.613823 4.434569 4.373341 24 C 2.562912 8.675257 6.073662 4.894890 4.867588 25 C 3.991945 9.916739 7.073834 6.352127 6.299991 26 C 4.680985 11.037898 8.419017 7.300149 7.233294 27 C 6.059841 12.220744 9.434404 8.640538 8.562195 28 C 6.762568 12.395067 9.294630 9.128030 9.050387 29 C 6.314600 11.416012 8.100145 8.397856 8.332554 30 C 5.005572 10.144729 6.899637 7.013362 6.961938 31 C 8.186606 13.710822 10.538178 10.552612 10.467060 32 H 8.270179 5.220577 5.230756 5.577555 6.061319 33 H 5.013902 5.608291 5.499991 2.672530 3.345711 34 H 4.800343 2.563509 4.533856 2.423682 2.013209 35 H 8.154782 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148844 2.206637 3.379739 3.643066 37 H 2.425683 9.310175 7.683286 5.211548 5.106595 38 H 4.390885 11.097865 8.794793 7.143268 7.079982 39 H 6.749138 13.104892 10.456800 9.427220 9.342819 40 H 7.151170 11.748451 8.241792 9.030921 8.967422 41 H 4.957319 9.427963 5.969324 6.580664 6.544797 42 H 4.886921 6.202546 2.363209 3.300534 4.066585 43 H 3.892415 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533246 14.293501 13.517825 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451618 12 C 1.319613 2.207911 1.346993 6.781392 14.322421 13 C 3.587108 2.425899 1.438342 4.670014 12.104029 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231909 3.160735 2.842361 4.674783 12.092179 16 C 4.063118 3.654112 3.396053 5.639380 12.994760 17 C 4.651363 4.202181 4.342065 6.715093 13.843466 18 C 5.368927 4.391389 4.830892 6.964678 13.835117 19 C 5.450711 3.949011 4.421192 6.221379 13.019767 20 C 4.915586 3.296838 3.456066 5.081237 12.160579 21 C 5.696852 4.545128 3.752475 2.376732 9.923031 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817077 2.307937 7.765406 24 C 8.842587 7.973420 6.993913 1.340788 6.855672 25 C 10.263059 9.273008 8.353912 2.435302 5.386328 26 C 11.262442 10.426696 9.422542 3.711796 4.830815 27 C 12.581651 11.646709 10.692014 4.854125 3.507174 28 C 12.984120 11.836052 11.005009 5.055697 2.592704 29 C 12.135180 10.839556 10.111964 4.215279 3.509944 30 C 10.764612 9.521953 8.762909 2.831115 4.832038 31 C 14.388000 13.184839 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336721 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898483 4.056437 3.536954 5.833458 13.212361 35 H 6.161025 5.274991 5.830964 7.906718 14.545895 36 H 6.191656 4.684783 4.159934 2.551961 9.716439 37 H 9.197736 8.855380 7.672370 3.343985 7.697712 38 H 11.109111 10.477022 9.380206 4.067026 5.632039 39 H 13.383726 12.546750 11.541516 5.818149 3.486450 40 H 12.633583 11.194108 10.576597 4.857568 3.490832 41 H 10.165395 8.786433 8.136818 2.471235 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942299 43 H 4.007749 3.240816 2.081294 4.604671 11.872319 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577624 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369633 4.596449 4.665967 3.833813 2.400972 18 C 4.742284 5.375307 5.054676 4.364681 2.801239 19 C 4.651594 5.278467 4.389609 3.848757 2.409381 20 C 4.246911 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617190 4.730111 5.881600 24 C 8.970545 7.606008 5.668894 4.785321 5.794919 25 C 10.326594 9.031669 6.987861 6.152008 7.068647 26 C 11.434196 9.995091 8.077316 7.282131 8.289206 27 C 12.697278 11.320837 9.319094 8.542873 9.484404 28 C 12.957616 11.764517 9.603925 8.828162 9.624665 29 C 11.998294 10.965615 8.714048 7.929046 8.602735 30 C 10.657299 9.593659 7.375375 6.555653 7.269792 31 C 14.328652 13.173491 10.977355 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428352 3.760523 2.779420 2.176666 35 H 5.494872 6.313413 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926784 6.531048 5.679835 6.846640 38 H 11.406491 9.821372 8.092122 7.322864 8.433684 39 H 13.566688 12.104899 10.185233 9.430309 10.424322 40 H 12.390059 11.512386 9.189347 8.428310 8.968111 41 H 9.951842 9.053362 6.769306 5.947124 6.518603 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545796 5.741987 6.165779 5.536147 4.317951 23 C 6.511502 7.738627 8.340031 7.860842 6.699016 24 C 6.618790 7.744160 8.118005 7.472112 6.341963 25 C 7.927732 8.971381 9.227992 8.517952 7.456451 26 C 9.074237 10.162827 10.509663 9.854527 8.774649 27 C 10.300182 11.329955 11.588304 10.888421 9.860389 28 C 10.515813 11.440405 11.532804 10.750859 9.808179 29 C 9.551869 10.403695 10.384219 9.545613 8.654244 30 C 8.219936 9.124605 9.172364 8.355415 7.401286 31 C 11.876905 12.756452 12.788691 11.985802 11.092170 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002935 5.097155 6.033869 5.987219 5.069925 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904198 4.898648 3.934560 2.702865 37 H 7.373203 8.607114 9.286692 8.876024 7.729504 38 H 9.132990 10.292427 10.772436 10.196175 9.070985 39 H 11.197550 12.256454 12.573002 11.906944 10.862540 40 H 9.953297 10.702945 10.545688 9.652849 8.857245 41 H 7.525265 8.352818 8.289578 7.414322 6.509794 42 H 4.049010 5.000459 5.090786 4.175687 2.936388 43 H 4.385797 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017361 4.726796 3.020260 2.506568 1.401971 27 C 7.216053 5.984802 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470856 5.547499 4.963374 3.756133 2.422470 30 C 5.105433 4.162891 3.787025 2.477020 1.402691 31 C 8.790546 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285582 6.666388 7.256885 8.706706 34 H 3.894499 4.639289 6.312098 6.646744 8.019773 35 H 6.067700 7.171104 9.302632 9.049693 10.103842 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934251 38 H 6.195707 4.838892 2.719186 2.743832 2.166940 39 H 8.151406 6.875378 5.063055 4.654782 3.407539 40 H 6.956496 6.192483 5.909178 4.626395 3.408206 41 H 4.477774 3.773644 4.057911 2.666283 2.149701 42 H 2.690727 3.866106 6.056705 5.867439 7.059316 43 H 2.820215 3.519235 5.223522 5.417534 6.738206 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420410 13.664153 13.870037 12.863060 11.538409 33 H 9.557443 10.913757 11.474713 10.784898 9.411531 34 H 9.054551 10.335251 10.688815 9.836345 8.484094 35 H 11.390158 12.426278 12.313270 11.139776 9.978587 36 H 6.241293 7.313423 7.305263 6.220375 4.923233 37 H 2.887666 4.217662 5.257626 5.292795 4.303300 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225075 9.381019 9.523509 8.542065 7.259380 43 H 7.701656 8.964486 9.365192 8.597043 7.273622 31 32 33 34 35 31 C 0.000000 32 H 15.225148 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076920 4.921631 3.519121 0.000000 35 H 13.528581 5.488201 6.994692 4.271828 0.000000 36 H 8.621900 6.661864 5.415044 4.527349 5.884895 37 H 6.589087 10.683056 7.294741 7.066501 10.235878 38 H 4.580394 12.427809 9.278502 8.987586 11.685074 39 H 2.670579 14.555071 11.632491 11.166620 13.417422 40 H 2.673300 13.200188 11.418763 10.337362 11.238910 41 H 4.597573 10.783636 8.981111 7.902395 9.074336 42 H 10.847437 4.590774 3.833081 4.505556 6.125109 43 H 10.742805 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589901 2.231007 0.000000 39 H 8.312696 4.667902 2.458134 0.000000 40 H 6.550920 6.316547 4.964169 4.306403 0.000000 41 H 4.122239 4.783356 4.303150 4.963180 2.484411 42 H 2.691285 7.031932 8.364473 10.294961 8.910069 43 H 3.393562 6.049978 7.616044 9.762995 9.160926 41 42 43 41 H 0.000000 42 H 6.560716 0.000000 43 H 6.801600 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465345435 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017026185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3055. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2712 1723. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3055. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3192 1055. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 -0.000000043 -0.000000116 2 9 -0.000000703 -0.000000214 0.000000295 3 9 -0.000000828 0.000000313 0.000000040 4 8 0.000000140 0.000000225 -0.000000158 5 1 0.000000166 -0.000000001 -0.000000042 6 7 -0.000000400 0.000000883 -0.000000431 7 7 -0.000000713 0.000000819 -0.000000319 8 7 -0.000000375 0.000000756 -0.000000356 9 7 0.000000220 -0.000000150 0.000000041 10 7 0.000000847 -0.000000986 0.000000372 11 6 -0.000000718 0.000000911 -0.000000364 12 6 -0.000000182 0.000000784 -0.000000412 13 6 -0.000000255 0.000000613 -0.000000300 14 6 -0.000000154 0.000000265 -0.000000127 15 6 -0.000000489 0.000000095 0.000000035 16 6 -0.000000447 0.000000010 0.000000105 17 6 -0.000000729 -0.000000084 0.000000239 18 6 -0.000001055 -0.000000101 0.000000311 19 6 -0.000001114 0.000000022 0.000000202 20 6 -0.000000829 0.000000128 0.000000098 21 6 -0.000000104 0.000000108 -0.000000047 22 6 0.000000205 -0.000000038 -0.000000015 23 6 0.000000805 -0.000000230 -0.000000059 24 6 0.000000556 -0.000000275 0.000000023 25 6 0.000000621 -0.000000425 0.000000110 26 6 0.000000966 -0.000000498 0.000000068 27 6 0.000001029 -0.000000650 0.000000132 28 6 0.000000737 -0.000000717 0.000000245 29 6 0.000000390 -0.000000629 0.000000278 30 6 0.000000335 -0.000000489 0.000000202 31 6 0.000000790 -0.000000849 0.000000350 32 1 -0.000000961 0.000000983 -0.000000356 33 1 0.000000096 0.000000731 -0.000000451 34 1 -0.000000208 -0.000000001 0.000000051 35 1 -0.000001266 -0.000000215 0.000000424 36 1 -0.000000335 0.000000108 0.000000018 37 1 0.000001085 -0.000000287 -0.000000083 38 1 0.000001189 -0.000000431 -0.000000019 39 1 0.000001290 -0.000000694 0.000000112 40 1 0.000000169 -0.000000693 0.000000368 41 1 0.000000069 -0.000000436 0.000000237 42 1 -0.000000455 0.000000673 -0.000000289 43 1 -0.000000011 0.000000712 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000006 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 99 Trust test= 0.00D+00 RLast= 9.37D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00037 0.00235 0.00569 0.00612 0.01062 Eigenvalues --- 0.01281 0.01345 0.01519 0.01587 0.01794 Eigenvalues --- 0.01805 0.01833 0.01903 0.02024 0.02055 Eigenvalues --- 0.02062 0.02075 0.02123 0.02128 0.02166 Eigenvalues --- 0.02166 0.02171 0.02195 0.02201 0.02293 Eigenvalues --- 0.02369 0.02398 0.02453 0.02463 0.02522 Eigenvalues --- 0.02585 0.04017 0.04664 0.05390 0.05534 Eigenvalues --- 0.05750 0.06123 0.06518 0.07287 0.07321 Eigenvalues --- 0.08150 0.08336 0.09253 0.12622 0.13206 Eigenvalues --- 0.14855 0.15618 0.15838 0.15853 0.15967 Eigenvalues --- 0.15993 0.16006 0.16010 0.16018 0.16144 Eigenvalues --- 0.16288 0.16487 0.19198 0.21052 0.22021 Eigenvalues --- 0.22966 0.22996 0.23404 0.23593 0.23778 Eigenvalues --- 0.23949 0.24342 0.24697 0.24874 0.24938 Eigenvalues --- 0.25063 0.25369 0.25817 0.25977 0.26022 Eigenvalues --- 0.27001 0.30536 0.32440 0.33523 0.34331 Eigenvalues --- 0.34432 0.34897 0.35082 0.35266 0.35298 Eigenvalues --- 0.35319 0.35388 0.35411 0.35631 0.35798 Eigenvalues --- 0.35992 0.36011 0.36406 0.37359 0.40207 Eigenvalues --- 0.40732 0.41203 0.41575 0.42143 0.42356 Eigenvalues --- 0.43281 0.43747 0.44928 0.45035 0.45485 Eigenvalues --- 0.45928 0.46520 0.46741 0.46920 0.48632 Eigenvalues --- 0.49263 0.51343 0.51941 0.52258 0.53065 Eigenvalues --- 0.53957 0.54046 0.54387 0.56492 0.57071 Eigenvalues --- 0.60255 0.66585 1.26185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.74362851D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.68442730D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 -0.00000 0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53339 0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R32 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R33 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 -0.00000 0.00000 0.00000 0.00000 2.04486 R35 2.77713 0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65013 0.00000 0.00000 0.00000 0.00000 2.65013 R43 2.70214 0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 0.00000 0.00000 0.00000 0.00000 2.61898 R45 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 A1 1.55106 0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A3 1.78693 -0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A6 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 -0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 -0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 -0.00000 0.00000 -0.00000 -0.00000 2.01169 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 A12 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 -0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A15 1.93163 -0.00000 0.00000 -0.00000 -0.00000 1.93163 A16 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A19 1.88893 0.00000 0.00000 -0.00000 -0.00000 1.88893 A20 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90507 0.00000 0.00000 0.00000 0.00000 1.90507 A25 1.95144 0.00000 0.00000 0.00000 0.00000 1.95144 A26 1.86713 -0.00000 0.00000 -0.00000 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2.09261 A64 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A65 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A68 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D2 3.07904 -0.00000 0.00000 -0.00000 -0.00000 3.07903 D3 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12418 -0.00000 0.00000 -0.00000 -0.00000 3.12417 D5 -2.87971 0.00000 0.00000 -0.00000 -0.00000 -2.87971 D6 -0.81821 0.00000 0.00000 -0.00000 -0.00000 -0.81821 D7 1.28150 -0.00000 0.00000 -0.00000 -0.00000 1.28149 D8 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D11 3.12936 -0.00000 0.00000 -0.00000 -0.00000 3.12936 D12 -0.01234 0.00000 0.00000 -0.00000 -0.00000 -0.01234 D13 -3.02420 0.00000 0.00000 -0.00000 -0.00000 -3.02420 D14 0.00522 -0.00000 0.00000 0.00000 0.00000 0.00522 D15 -3.12786 -0.00000 0.00000 -0.00000 -0.00000 -3.12786 D16 0.01593 -0.00000 0.00000 0.00000 0.00000 0.01593 D17 -3.12512 0.00000 0.00000 0.00000 0.00000 -3.12512 D18 3.01421 -0.00000 0.00000 0.00000 0.00000 3.01421 D19 -0.12685 0.00000 0.00000 0.00000 0.00000 -0.12685 D20 1.74610 0.00000 0.00000 0.00000 0.00000 1.74610 D21 -0.36344 0.00000 0.00000 0.00000 0.00000 -0.36344 D22 -2.45194 -0.00000 0.00000 0.00000 0.00000 -2.45194 D23 -1.23844 0.00000 0.00000 0.00000 0.00000 -1.23844 D24 2.93520 0.00000 0.00000 0.00000 0.00000 2.93520 D25 0.84670 -0.00000 0.00000 0.00000 0.00000 0.84670 D26 0.01234 0.00000 0.00000 0.00000 0.00000 0.01235 D27 -3.07621 0.00000 0.00000 0.00000 0.00000 -3.07621 D28 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D29 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D30 1.20772 -0.00000 0.00000 0.00000 0.00000 1.20772 D31 -0.88532 -0.00000 0.00000 0.00000 0.00000 -0.88532 D32 -2.94760 -0.00000 0.00000 0.00000 0.00000 -2.94760 D33 -2.99460 0.00000 0.00000 0.00000 0.00000 -2.99460 D34 1.19554 -0.00000 0.00000 0.00000 0.00000 1.19554 D35 -0.86674 0.00000 0.00000 0.00000 0.00000 -0.86674 D36 -0.89469 0.00000 0.00000 0.00000 0.00000 -0.89469 D37 -2.98774 -0.00000 0.00000 0.00000 0.00000 -2.98774 D38 1.23317 0.00000 0.00000 0.00000 0.00000 1.23317 D39 -0.08496 0.00000 0.00000 0.00000 0.00000 -0.08496 D40 -3.11752 0.00000 0.00000 0.00000 0.00000 -3.11752 D41 1.93042 -0.00000 0.00000 0.00000 0.00000 1.93042 D42 -1.10213 -0.00000 0.00000 0.00000 0.00000 -1.10213 D43 -2.23834 0.00000 0.00000 0.00000 0.00000 -2.23834 D44 1.01229 0.00000 0.00000 0.00000 0.00000 1.01230 D45 0.13009 0.00000 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-3.10546 D64 0.09118 -0.00000 0.00000 -0.00000 -0.00000 0.09118 D65 0.09010 0.00000 0.00000 0.00000 0.00000 0.09010 D66 -2.99644 0.00000 0.00000 0.00000 0.00000 -2.99644 D67 -0.03922 -0.00000 0.00000 -0.00000 -0.00000 -0.03922 D68 3.04468 -0.00000 0.00000 -0.00000 -0.00000 3.04468 D69 3.04017 -0.00000 0.00000 0.00000 0.00000 3.04017 D70 -0.04410 0.00000 0.00000 0.00000 0.00000 -0.04410 D71 0.07166 0.00000 0.00000 0.00000 0.00000 0.07166 D72 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D73 -3.07123 0.00000 0.00000 0.00000 0.00000 -3.07123 D74 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D75 0.00763 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D77 -3.11538 0.00000 0.00000 0.00000 0.00000 -3.11537 D78 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D79 -2.98343 0.00000 0.00000 0.00004 0.00004 -2.98339 D80 0.15598 0.00000 0.00000 0.00004 0.00004 0.15602 D81 0.17476 0.00000 0.00000 0.00004 0.00004 0.17480 D82 -2.96902 0.00000 0.00000 0.00004 0.00004 -2.96898 D83 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D84 0.01647 0.00000 0.00000 0.00000 0.00000 0.01647 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12294 0.00000 0.00000 0.00000 0.00000 -3.12293 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D89 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D90 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D91 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D93 3.12665 0.00000 0.00000 -0.00000 -0.00000 3.12665 D94 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D95 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 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 0.000027 0.000004 NO Predicted change in Energy=-1.410289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184291 5.327270 7.763833 2 9 0 -0.091049 7.405861 1.286572 3 9 0 2.995550 10.136959 4.854867 4 8 0 2.694549 5.903336 5.077579 5 1 0 1.744044 5.734026 5.026044 6 7 0 4.827400 6.201747 1.542019 7 7 0 4.811181 8.212064 2.581782 8 7 0 4.680979 7.209794 3.479010 9 7 0 1.876914 7.709044 8.781206 10 7 0 -0.081256 9.166747 15.977935 11 6 0 4.898788 7.555533 1.439856 12 6 0 4.681035 6.023324 2.841296 13 6 0 4.408460 7.491499 4.862919 14 6 0 2.904470 7.296049 5.174689 15 6 0 2.055716 8.087005 4.125160 16 6 0 1.302611 7.385022 3.180511 17 6 0 0.628569 8.093679 2.194390 18 6 0 0.631427 9.492800 2.165036 19 6 0 1.414039 10.162245 3.082688 20 6 0 2.129858 9.476744 4.024083 21 6 0 2.547319 7.824946 6.503932 22 6 0 2.193389 7.100949 7.629116 23 6 0 1.759422 5.486596 9.392353 24 6 0 1.643066 6.831175 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209705 6.440079 12.204942 27 6 0 0.859467 6.913505 13.460354 28 6 0 0.573985 8.275060 13.633224 29 6 0 0.643968 9.155316 12.543751 30 6 0 0.994630 8.671401 11.293312 31 6 0 0.212722 8.767195 14.926257 32 1 0 5.026489 8.072729 0.498832 33 1 0 4.572961 5.083874 3.362218 34 1 0 1.278169 6.302165 3.151692 35 1 0 -0.021721 10.001334 1.456127 36 1 0 2.557262 8.902119 6.630346 37 1 0 1.596415 4.609770 10.005158 38 1 0 1.441288 5.386079 12.090998 39 1 0 0.809360 6.238531 14.308298 40 1 0 0.422275 10.208168 12.684334 41 1 0 1.051703 9.341829 10.442554 42 1 0 4.706677 8.519522 5.056606 43 1 0 4.980616 6.812651 5.499970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173048 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488458 4.580544 0.966840 0.000000 6 N 6.816282 5.070137 5.460451 4.139841 4.675925 7 N 6.486620 5.134141 3.488360 4.004917 4.639226 8 N 5.304437 5.255234 3.647183 2.864989 3.632739 9 N 2.608137 7.754633 4.749974 4.200709 4.244949 10 N 9.345896 14.796519 11.581480 11.712075 11.621498 11 C 7.233694 4.994435 4.684909 4.563053 5.111853 12 C 5.563235 5.205897 4.880299 2.993574 3.671883 13 C 4.248072 5.748319 2.999139 2.346451 3.196002 14 C 3.331429 4.909445 2.860306 1.411788 1.951563 15 C 4.568655 3.623553 2.370247 2.466499 2.538747 16 C 5.100837 2.351538 3.639048 2.780602 2.515282 17 C 6.410303 1.347248 4.105573 4.168772 3.851041 18 C 7.149094 2.376759 3.638572 5.061979 4.853006 19 C 6.773728 3.617869 2.375381 4.874177 4.847129 20 C 5.586307 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683533 22 C 1.778812 6.748295 4.190139 2.862826 2.974285 23 C 1.690555 8.532966 6.613823 4.434570 4.373341 24 C 2.562912 8.675258 6.073662 4.894889 4.867586 25 C 3.991944 9.916738 7.073834 6.352127 6.299989 26 C 4.680985 11.037912 8.419012 7.300148 7.233299 27 C 6.059840 12.220756 9.434400 8.640537 8.562198 28 C 6.762567 12.395064 9.294632 9.128030 9.050383 29 C 6.314599 11.415994 8.100154 8.397855 8.332545 30 C 5.005570 10.144710 6.899646 7.013362 6.961928 31 C 8.186604 13.710817 10.538181 10.552611 10.467056 32 H 8.270179 5.220579 5.230755 5.577556 6.061321 33 H 5.013901 5.608290 5.499990 2.672530 3.345711 34 H 4.800345 2.563509 4.533856 2.423683 2.013210 35 H 8.154785 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148842 2.206638 3.379738 3.643065 37 H 2.425684 9.310177 7.683286 5.211549 5.106596 38 H 4.390885 11.097891 8.794780 7.143266 7.079993 39 H 6.749138 13.104913 10.456793 9.427219 9.342826 40 H 7.151168 11.748422 8.241806 9.030921 8.967409 41 H 4.957317 9.427930 5.969340 6.580663 6.544781 42 H 4.886919 6.202546 2.363209 3.300534 4.066585 43 H 3.892412 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533248 14.293505 13.517828 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451621 12 C 1.319613 2.207911 1.346993 6.781392 14.322423 13 C 3.587108 2.425899 1.438342 4.670014 12.104032 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674782 12.092178 16 C 4.063118 3.654113 3.396053 5.639379 12.994757 17 C 4.651363 4.202182 4.342066 6.715092 13.843463 18 C 5.368926 4.391390 4.830892 6.964677 13.835115 19 C 5.450710 3.949011 4.421192 6.221379 13.019767 20 C 4.915585 3.296838 3.456065 5.081237 12.160580 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945142 6.817076 2.307938 7.765404 24 C 8.842587 7.973420 6.993912 1.340788 6.855671 25 C 10.263059 9.273007 8.353911 2.435303 5.386328 26 C 11.262435 10.426686 9.422531 3.711793 4.830815 27 C 12.581646 11.646701 10.692005 4.854123 3.507174 28 C 12.984121 11.836054 11.005010 5.055697 2.592704 29 C 12.135188 10.839567 10.111975 4.215282 3.509943 30 C 10.764619 9.521965 8.762921 2.831119 4.832038 31 C 14.388002 13.184842 12.386697 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336724 33 H 2.151163 3.232863 2.131864 6.597395 14.053040 34 H 3.898483 4.056439 3.536955 5.833458 13.212357 35 H 6.161024 5.274991 5.830964 7.906718 14.545892 36 H 6.191656 4.684784 4.159935 2.551960 9.716441 37 H 9.197737 8.855380 7.672370 3.343985 7.697707 38 H 11.109096 10.477001 9.380185 4.067020 5.632040 39 H 13.383717 12.546736 11.541502 5.818146 3.486450 40 H 12.633595 11.194128 10.576616 4.857572 3.490832 41 H 10.165408 8.786455 8.136840 2.471242 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942304 43 H 4.007749 3.240815 2.081294 4.604672 11.872324 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998930 3.658283 3.533855 2.559416 1.397250 17 C 4.369633 4.596449 4.665967 3.833813 2.400972 18 C 4.742284 5.375306 5.054676 4.364681 2.801239 19 C 4.651593 5.278466 4.389609 3.848757 2.409381 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503589 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617189 4.730111 5.881602 24 C 8.970545 7.606007 5.668893 4.785320 5.794919 25 C 10.326594 9.031669 6.987861 6.152008 7.068647 26 C 11.434188 9.995083 8.077303 7.282127 8.289209 27 C 12.697271 11.320830 9.319084 8.542870 9.484406 28 C 12.957618 11.764518 9.603927 8.828162 9.624665 29 C 11.998303 10.965624 8.714062 7.929049 8.602732 30 C 10.657308 9.593668 7.375389 6.555657 7.269789 31 C 14.328654 13.173493 10.977358 10.222664 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992167 34 H 4.196451 3.428352 3.760523 2.779420 2.176666 35 H 5.494872 6.313412 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922428 2.195211 2.681775 37 H 9.640932 7.926785 6.531047 5.679836 6.846641 38 H 11.406474 9.821355 8.092096 7.322856 8.433688 39 H 13.566677 12.104888 10.185217 9.430305 10.424325 40 H 12.390074 11.512400 9.189369 8.428316 8.968106 41 H 9.951858 9.053377 6.769333 5.947131 6.518596 42 H 3.747941 3.337553 1.087787 2.181463 2.842932 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511504 7.738630 8.340033 7.860843 6.699017 24 C 6.618791 7.744161 8.118006 7.472113 6.341963 25 C 7.927732 8.971380 9.227992 8.517952 7.456451 26 C 9.074244 10.162838 10.509673 9.854532 8.774650 27 C 10.300189 11.329964 11.588312 10.888426 9.860391 28 C 10.515811 11.440403 11.532802 10.750859 9.808179 29 C 9.551859 10.403681 10.384208 9.545608 8.654243 30 C 8.219925 9.124591 9.172352 8.355410 7.401285 31 C 11.876902 12.756449 12.788689 11.985802 11.092171 32 H 4.640216 4.713497 4.910132 4.908378 4.773795 33 H 4.002934 5.097154 6.033868 5.987218 5.069923 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972039 4.904196 4.898646 3.934559 2.702864 37 H 7.373205 8.607116 9.286694 8.876026 7.729506 38 H 9.133005 10.292446 10.772453 10.196183 9.070986 39 H 11.197562 12.256469 12.573016 11.906951 10.862542 40 H 9.953281 10.702923 10.545669 9.652840 8.857244 41 H 7.525246 8.352792 8.289555 7.414310 6.509792 42 H 4.049011 5.000459 5.090787 4.175687 2.936388 43 H 4.385798 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017357 4.726793 3.020261 2.506567 1.401971 27 C 7.216050 5.984800 4.403933 3.776174 2.422203 28 C 7.411036 6.328533 5.212080 4.262997 2.793625 29 C 6.470861 5.547501 4.963371 3.756133 2.422469 30 C 5.105437 4.162893 3.787022 2.477020 1.402691 31 C 8.790548 7.742589 6.616547 5.692885 4.223533 32 H 6.501454 7.733805 9.821228 9.944517 11.277495 33 H 4.635415 5.285581 6.666387 7.256884 8.706706 34 H 3.894499 4.639289 6.312100 6.646744 8.019772 35 H 6.067699 7.171104 9.302635 9.049693 10.103842 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234590 2.934249 38 H 6.195698 4.838887 2.719190 2.743830 2.166940 39 H 8.151401 6.875375 5.063056 4.654782 3.407539 40 H 6.956503 6.192487 5.909174 4.626395 3.408206 41 H 4.477783 3.773649 4.057906 2.666284 2.149701 42 H 2.690727 3.866105 6.056703 5.867438 7.059316 43 H 2.820215 3.519235 5.223520 5.417532 6.738206 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419943 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420402 13.664147 13.870039 12.863069 11.538418 33 H 9.557435 10.913751 11.474714 10.784905 9.411539 34 H 9.054559 10.335258 10.688812 9.836333 8.484082 35 H 11.390170 12.426288 12.313268 11.139761 9.978572 36 H 6.241288 7.313420 7.305265 6.220383 4.923241 37 H 2.887669 4.217662 5.257622 5.292788 4.303294 38 H 1.085141 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878251 3.398027 2.148502 1.084675 42 H 8.225059 9.381007 9.523512 8.542082 7.259398 43 H 7.701639 8.964472 9.365194 8.597061 7.273641 31 32 33 34 35 31 C 0.000000 32 H 15.225150 0.000000 33 H 12.895950 4.163883 0.000000 34 H 12.076917 4.921633 3.519120 0.000000 35 H 13.528579 5.488201 6.994691 4.271828 0.000000 36 H 8.621903 6.661864 5.415044 4.527348 5.884893 37 H 6.589083 10.683057 7.294741 7.066503 10.235881 38 H 4.580394 12.427793 9.278486 8.987602 11.685094 39 H 2.670579 14.555061 11.632480 11.166633 13.417439 40 H 2.673299 13.200202 11.418776 10.337344 11.238885 41 H 4.597573 10.783651 8.981125 7.902374 9.074307 42 H 10.847441 4.590774 3.833081 4.505557 6.125109 43 H 10.742809 5.157643 2.779360 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589890 2.231020 0.000000 39 H 8.312690 4.667905 2.458135 0.000000 40 H 6.550932 6.316538 4.964169 4.306403 0.000000 41 H 4.122255 4.783347 4.303149 4.963181 2.484412 42 H 2.691286 7.031931 8.364442 10.294940 8.910099 43 H 3.393564 6.049977 7.616009 9.762973 9.160955 41 42 43 41 H 0.000000 42 H 6.560751 0.000000 43 H 6.801635 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465264424 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016945010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= -0.000036 0.000021 -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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1958. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2880 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1958. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1926 45. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000000039 -0.000000094 2 9 -0.000000705 -0.000000224 0.000000284 3 9 -0.000000844 0.000000303 0.000000034 4 8 0.000000144 0.000000217 -0.000000159 5 1 0.000000166 0.000000003 -0.000000044 6 7 -0.000000404 0.000000888 -0.000000427 7 7 -0.000000710 0.000000829 -0.000000323 8 7 -0.000000378 0.000000751 -0.000000358 9 7 0.000000219 -0.000000157 0.000000049 10 7 0.000000850 -0.000000984 0.000000376 11 6 -0.000000718 0.000000907 -0.000000364 12 6 -0.000000173 0.000000778 -0.000000413 13 6 -0.000000263 0.000000613 -0.000000299 14 6 -0.000000171 0.000000281 -0.000000132 15 6 -0.000000472 0.000000084 0.000000056 16 6 -0.000000441 -0.000000001 0.000000106 17 6 -0.000000743 -0.000000085 0.000000229 18 6 -0.000001067 -0.000000107 0.000000303 19 6 -0.000001100 0.000000045 0.000000225 20 6 -0.000000808 0.000000139 0.000000097 21 6 -0.000000105 0.000000104 -0.000000044 22 6 0.000000203 -0.000000041 -0.000000028 23 6 0.000000811 -0.000000213 -0.000000071 24 6 0.000000549 -0.000000287 0.000000042 25 6 0.000000618 -0.000000424 0.000000102 26 6 0.000000964 -0.000000488 0.000000047 27 6 0.000001018 -0.000000653 0.000000131 28 6 0.000000739 -0.000000715 0.000000242 29 6 0.000000401 -0.000000626 0.000000278 30 6 0.000000345 -0.000000506 0.000000205 31 6 0.000000787 -0.000000851 0.000000346 32 1 -0.000000960 0.000000984 -0.000000355 33 1 0.000000098 0.000000731 -0.000000448 34 1 -0.000000209 -0.000000006 0.000000051 35 1 -0.000001268 -0.000000212 0.000000417 36 1 -0.000000337 0.000000109 0.000000019 37 1 0.000001089 -0.000000282 -0.000000092 38 1 0.000001177 -0.000000431 -0.000000013 39 1 0.000001282 -0.000000696 0.000000113 40 1 0.000000176 -0.000000692 0.000000371 41 1 0.000000077 -0.000000434 0.000000242 42 1 -0.000000457 0.000000675 -0.000000290 43 1 -0.000000007 0.000000711 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000009 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 100 DE= 5.32D-11 DEPred=-1.41D-12 R=-3.77D+01 Trust test=-3.77D+01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 0 Eigenvalues --- 0.00030 0.00265 0.00568 0.00614 0.01064 Eigenvalues --- 0.01284 0.01350 0.01525 0.01587 0.01795 Eigenvalues --- 0.01811 0.01833 0.01902 0.02024 0.02055 Eigenvalues --- 0.02062 0.02078 0.02123 0.02128 0.02166 Eigenvalues --- 0.02166 0.02172 0.02195 0.02201 0.02293 Eigenvalues --- 0.02370 0.02399 0.02454 0.02463 0.02523 Eigenvalues --- 0.02586 0.04020 0.04667 0.05392 0.05536 Eigenvalues --- 0.05752 0.06139 0.06523 0.07283 0.07323 Eigenvalues --- 0.08154 0.08336 0.09261 0.12636 0.13211 Eigenvalues --- 0.14890 0.15626 0.15834 0.15858 0.15967 Eigenvalues --- 0.15993 0.16006 0.16010 0.16018 0.16144 Eigenvalues --- 0.16287 0.16489 0.19197 0.21087 0.22023 Eigenvalues --- 0.22974 0.22997 0.23418 0.23607 0.23778 Eigenvalues --- 0.23950 0.24350 0.24706 0.24874 0.24939 Eigenvalues --- 0.25064 0.25372 0.25821 0.25982 0.26028 Eigenvalues --- 0.27003 0.30555 0.32464 0.33527 0.34330 Eigenvalues --- 0.34442 0.34896 0.35085 0.35267 0.35298 Eigenvalues --- 0.35319 0.35388 0.35412 0.35633 0.35797 Eigenvalues --- 0.35993 0.36011 0.36427 0.37429 0.40205 Eigenvalues --- 0.40747 0.41206 0.41585 0.42145 0.42356 Eigenvalues --- 0.43309 0.43760 0.44930 0.45053 0.45487 Eigenvalues --- 0.45924 0.46521 0.46751 0.46924 0.48631 Eigenvalues --- 0.49266 0.51341 0.51954 0.52260 0.53070 Eigenvalues --- 0.53977 0.54046 0.54422 0.56490 0.57086 Eigenvalues --- 0.60267 0.66637 1.26192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.14009301D-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: 0.29977 0.70023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 -0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 -0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 -0.00000 0.00000 2.54593 R4 2.58796 0.00000 -0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 -0.00000 0.00000 -0.00000 1.82706 R6 2.66789 -0.00000 0.00000 -0.00000 0.00000 2.66789 R7 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 -0.00000 0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 -0.00000 0.00000 0.00000 2.71807 R13 2.53339 0.00000 -0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 -0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04346 0.00000 -0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 0.00000 -0.00000 0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 0.00000 2.64042 R24 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R25 2.62459 0.00000 0.00000 -0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 -0.00000 0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 0.00000 0.00000 -0.00000 0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 -0.00000 0.00000 0.00000 2.61539 R32 2.04962 0.00000 -0.00000 0.00000 0.00000 2.04962 R33 2.64697 -0.00000 0.00000 -0.00000 0.00000 2.64697 R34 2.04486 -0.00000 -0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 -0.00000 0.00000 0.00000 0.00000 2.77713 R36 2.64934 -0.00000 0.00000 -0.00000 0.00000 2.64934 R37 2.65070 -0.00000 0.00000 0.00000 0.00000 2.65070 R38 2.62043 0.00000 -0.00000 0.00000 -0.00000 2.62043 R39 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 0.00000 -0.00000 0.00000 -0.00000 2.64913 R41 2.05025 0.00000 -0.00000 0.00000 -0.00000 2.05025 R42 2.65013 0.00000 -0.00000 0.00000 -0.00000 2.65013 R43 2.70214 0.00000 -0.00000 0.00000 -0.00000 2.70214 R44 2.61898 0.00000 -0.00000 0.00000 -0.00000 2.61898 R45 2.05051 0.00000 -0.00000 0.00000 -0.00000 2.05051 R46 2.04974 -0.00000 -0.00000 0.00000 -0.00000 2.04974 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.89927 0.00000 -0.00000 0.00000 0.00000 1.89927 A3 1.78693 0.00000 0.00000 0.00000 0.00000 1.78693 A4 1.78426 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0.00000 0.00000 0.00000 -0.01041 D95 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D106 0.00101 0.00000 -0.00000 0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.083649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184297 5.327270 7.763833 2 9 0 -0.091049 7.405845 1.286572 3 9 0 2.995537 10.136960 4.854866 4 8 0 2.694557 5.903337 5.077580 5 1 0 1.744053 5.734022 5.026044 6 7 0 4.827406 6.201754 1.542020 7 7 0 4.811177 8.212072 2.581781 8 7 0 4.680981 7.209803 3.479010 9 7 0 1.876912 7.709043 8.781206 10 7 0 -0.081251 9.166750 15.977936 11 6 0 4.898787 7.555541 1.439856 12 6 0 4.681042 6.023331 2.841298 13 6 0 4.408460 7.491507 4.862919 14 6 0 2.904471 7.296051 5.174689 15 6 0 2.055713 8.087001 4.125160 16 6 0 1.302612 7.385014 3.180511 17 6 0 0.628566 8.093667 2.194390 18 6 0 0.631417 9.492788 2.165035 19 6 0 1.414026 10.162238 3.082687 20 6 0 2.129849 9.476741 4.024082 21 6 0 2.547319 7.824946 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759427 5.486596 9.392353 24 6 0 1.643066 6.831174 9.767296 25 6 0 1.278258 7.310260 11.107852 26 6 0 1.209672 6.440073 12.204936 27 6 0 0.859435 6.913500 13.460348 28 6 0 0.573987 8.275061 13.633224 29 6 0 0.644001 9.155323 12.543757 30 6 0 0.994662 8.671406 11.293318 31 6 0 0.212725 8.767197 14.926257 32 1 0 5.026485 8.072736 0.498832 33 1 0 4.572973 5.083882 3.362220 34 1 0 1.278175 6.302157 3.151693 35 1 0 -0.021734 10.001319 1.456126 36 1 0 2.557257 8.902120 6.630346 37 1 0 1.596424 4.609768 10.005158 38 1 0 1.441226 5.386068 12.090987 39 1 0 0.809303 6.238522 14.308287 40 1 0 0.422334 10.208179 12.684345 41 1 0 1.051759 9.341838 10.442565 42 1 0 4.706672 8.519532 5.056605 43 1 0 4.980620 6.812663 5.499970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173046 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816282 5.070137 5.460452 4.139841 4.675923 7 N 6.486621 5.134140 3.488360 4.004917 4.639225 8 N 5.304439 5.255234 3.647184 2.864989 3.632738 9 N 2.608136 7.754633 4.749974 4.200709 4.244950 10 N 9.345897 14.796521 11.581477 11.712076 11.621501 11 C 7.233695 4.994434 4.684910 4.563053 5.111851 12 C 5.563236 5.205898 4.880300 2.993574 3.671882 13 C 4.248074 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100835 2.351538 3.639048 2.780602 2.515280 17 C 6.410301 1.347248 4.105573 4.168772 3.851039 18 C 7.149092 2.376759 3.638572 5.061979 4.853005 19 C 6.773726 3.617869 2.375381 4.874177 4.847128 20 C 5.586306 4.088392 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683534 22 C 1.778811 6.748295 4.190139 2.862826 2.974286 23 C 1.690555 8.532963 6.613823 4.434569 4.373341 24 C 2.562912 8.675256 6.073662 4.894890 4.867587 25 C 3.991945 9.916738 7.073834 6.352127 6.299991 26 C 4.680985 11.037901 8.419016 7.300148 7.233295 27 C 6.059841 12.220746 9.434403 8.640538 8.562196 28 C 6.762568 12.395064 9.294630 9.128030 9.050386 29 C 6.314600 11.416005 8.100147 8.397856 8.332552 30 C 5.005571 10.144722 6.899640 7.013362 6.961935 31 C 8.186605 13.710819 10.538179 10.552612 10.467059 32 H 8.270179 5.220578 5.230755 5.577555 6.061320 33 H 5.013902 5.608291 5.499991 2.672530 3.345711 34 H 4.800344 2.563509 4.533856 2.423683 2.013209 35 H 8.154782 2.601929 4.546840 6.106277 5.837134 36 H 3.768746 6.148843 2.206638 3.379738 3.643066 37 H 2.425683 9.310174 7.683286 5.211548 5.106595 38 H 4.390885 11.097871 8.794789 7.143268 7.079985 39 H 6.749138 13.104897 10.456798 9.427220 9.342821 40 H 7.151169 11.748441 8.241796 9.030921 8.967418 41 H 4.957318 9.427952 5.969328 6.580664 6.544792 42 H 4.886921 6.202546 2.363209 3.300534 4.066585 43 H 3.892415 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293503 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451619 12 C 1.319613 2.207911 1.346993 6.781392 14.322422 13 C 3.587108 2.425899 1.438342 4.670014 12.104030 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231909 3.160735 2.842361 4.674782 12.092178 16 C 4.063118 3.654112 3.396053 5.639379 12.994758 17 C 4.651363 4.202182 4.342066 6.715092 13.843464 18 C 5.368927 4.391390 4.830892 6.964677 13.835115 19 C 5.450711 3.949012 4.421192 6.221379 13.019766 20 C 4.915586 3.296838 3.456065 5.081237 12.160579 21 C 5.696852 4.545129 3.752475 2.376732 9.923031 22 C 6.693230 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817078 2.307937 7.765406 24 C 8.842587 7.973420 6.993913 1.340788 6.855672 25 C 10.263059 9.273008 8.353912 2.435302 5.386328 26 C 11.262441 10.426693 9.422539 3.711795 4.830815 27 C 12.581650 11.646707 10.692012 4.854124 3.507174 28 C 12.984121 11.836053 11.005010 5.055697 2.592704 29 C 12.135183 10.839559 10.111967 4.215280 3.509944 30 C 10.764614 9.521957 8.762913 2.831116 4.832038 31 C 14.388001 13.184840 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868473 16.336722 33 H 2.151163 3.232863 2.131864 6.597395 14.053039 34 H 3.898483 4.056438 3.536955 5.833458 13.212359 35 H 6.161025 5.274991 5.830965 7.906717 14.545892 36 H 6.191656 4.684784 4.159934 2.551961 9.716439 37 H 9.197737 8.855380 7.672371 3.343985 7.697711 38 H 11.109107 10.477016 9.380200 4.067024 5.632039 39 H 13.383724 12.546746 11.541512 5.818148 3.486450 40 H 12.633586 11.194114 10.576603 4.857569 3.490832 41 H 10.165399 8.786440 8.136825 2.471237 5.652848 42 H 4.211767 2.496038 2.050575 4.747324 11.942301 43 H 4.007749 3.240816 2.081294 4.604672 11.872322 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998930 3.658283 3.533855 2.559416 1.397250 17 C 4.369633 4.596449 4.665967 3.833813 2.400972 18 C 4.742284 5.375307 5.054676 4.364681 2.801239 19 C 4.651594 5.278467 4.389609 3.848757 2.409382 20 C 4.246911 4.453494 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502079 3.565237 2.562794 3.642659 23 C 8.796496 7.193070 5.617190 4.730111 5.881600 24 C 8.970545 7.606008 5.668894 4.785320 5.794918 25 C 10.326594 9.031669 6.987862 6.152008 7.068646 26 C 11.434194 9.995089 8.077313 7.282130 8.289206 27 C 12.697276 11.320835 9.319091 8.542872 9.484404 28 C 12.957617 11.764517 9.603926 8.828162 9.624665 29 C 11.998297 10.965618 8.714052 7.929047 8.602733 30 C 10.657301 9.593662 7.375379 6.555654 7.269791 31 C 14.328653 13.173492 10.977356 10.222663 10.978295 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428352 3.760523 2.779420 2.176666 35 H 5.494873 6.313413 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926785 6.531048 5.679835 6.846640 38 H 11.406486 9.821367 8.092115 7.322861 8.433685 39 H 13.566685 12.104896 10.185229 9.430308 10.424322 40 H 12.390063 11.512390 9.189353 8.428311 8.968109 41 H 9.951847 9.053366 6.769314 5.947126 6.518600 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545796 5.741987 6.165779 5.536146 4.317950 23 C 6.511502 7.738627 8.340031 7.860841 6.699016 24 C 6.618790 7.744160 8.118004 7.472111 6.341963 25 C 7.927731 8.971379 9.227991 8.517951 7.456450 26 C 9.074238 10.162829 10.509665 9.854527 8.774648 27 C 10.300183 11.329957 11.588305 10.888422 9.860389 28 C 10.515811 11.440403 11.532802 10.750858 9.808178 29 C 9.551866 10.403690 10.384214 9.545610 8.654243 30 C 8.219932 9.124599 9.172359 8.355413 7.401285 31 C 11.876903 12.756450 12.788689 11.985801 11.092170 32 H 4.640215 4.713496 4.910133 4.908379 4.773795 33 H 4.002935 5.097155 6.033869 5.987219 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391000 36 H 3.972040 4.904197 4.898647 3.934560 2.702865 37 H 7.373202 8.607113 9.286692 8.876024 7.729504 38 H 9.132994 10.292432 10.772440 10.196177 9.070985 39 H 11.197553 12.256457 12.573005 11.906945 10.862540 40 H 9.953292 10.702937 10.545681 9.652845 8.857244 41 H 7.525258 8.352809 8.289570 7.414318 6.509793 42 H 4.049011 5.000459 5.090787 4.175687 2.936388 43 H 4.385798 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017360 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212082 4.262997 2.793625 29 C 6.470858 5.547500 4.963373 3.756133 2.422469 30 C 5.105434 4.162891 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944518 11.277495 33 H 4.635415 5.285582 6.666388 7.256885 8.706706 34 H 3.894499 4.639289 6.312098 6.646744 8.019772 35 H 6.067699 7.171103 9.302632 9.049692 10.103840 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934250 38 H 6.195704 4.838891 2.719187 2.743831 2.166940 39 H 8.151404 6.875377 5.063055 4.654782 3.407539 40 H 6.956498 6.192484 5.909177 4.626395 3.408206 41 H 4.477777 3.773646 4.057909 2.666283 2.149701 42 H 2.690727 3.866106 6.056705 5.867439 7.059317 43 H 2.820215 3.519235 5.223522 5.417534 6.738206 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420408 13.664152 13.870038 12.863063 11.538412 33 H 9.557441 10.913756 11.474713 10.784900 9.411534 34 H 9.054552 10.335253 10.688813 9.836340 8.484090 35 H 11.390160 12.426279 12.313268 11.139770 9.978581 36 H 6.241291 7.313422 7.305263 6.220377 4.923236 37 H 2.887667 4.217662 5.257625 5.292793 4.303298 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878250 3.398026 2.148502 1.084675 42 H 8.225071 9.381016 9.523510 8.542070 7.259385 43 H 7.701652 8.964483 9.365193 8.597049 7.273628 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895950 4.163883 0.000000 34 H 12.076918 4.921632 3.519121 0.000000 35 H 13.528579 5.488202 6.994692 4.271827 0.000000 36 H 8.621901 6.661864 5.415044 4.527348 5.884894 37 H 6.589086 10.683057 7.294741 7.066501 10.235878 38 H 4.580394 12.427805 9.278498 8.987590 11.685078 39 H 2.670579 14.555069 11.632488 11.166623 13.417425 40 H 2.673300 13.200192 11.418767 10.337356 11.238901 41 H 4.597573 10.783640 8.981115 7.902388 9.074326 42 H 10.847438 4.590774 3.833081 4.505556 6.125109 43 H 10.742807 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589898 2.231011 0.000000 39 H 8.312694 4.667903 2.458134 0.000000 40 H 6.550923 6.316544 4.964169 4.306403 0.000000 41 H 4.122244 4.783353 4.303150 4.963180 2.484412 42 H 2.691285 7.031932 8.364464 10.294955 8.910078 43 H 3.393562 6.049979 7.616034 9.762989 9.160935 41 42 43 41 H 0.000000 42 H 6.560727 0.000000 43 H 6.801611 1.784663 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): 0.3397142 0.0578700 0.0550342 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 2815.7465344006 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017024718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.chk" B after Tr= 0.000026 -0.000015 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2320 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3179 992. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000000038 -0.000000131 2 9 -0.000000705 -0.000000217 0.000000288 3 9 -0.000000870 0.000000281 0.000000007 4 8 0.000000137 0.000000211 -0.000000160 5 1 0.000000175 0.000000008 -0.000000041 6 7 -0.000000398 0.000000886 -0.000000426 7 7 -0.000000713 0.000000832 -0.000000317 8 7 -0.000000368 0.000000745 -0.000000354 9 7 0.000000222 -0.000000174 0.000000055 10 7 0.000000843 -0.000000982 0.000000384 11 6 -0.000000720 0.000000902 -0.000000366 12 6 -0.000000187 0.000000785 -0.000000415 13 6 -0.000000242 0.000000612 -0.000000306 14 6 -0.000000172 0.000000242 -0.000000100 15 6 -0.000000477 0.000000151 0.000000043 16 6 -0.000000457 -0.000000008 0.000000095 17 6 -0.000000749 -0.000000123 0.000000226 18 6 -0.000001061 -0.000000095 0.000000297 19 6 -0.000001069 0.000000026 0.000000265 20 6 -0.000000796 0.000000165 0.000000108 21 6 -0.000000110 0.000000111 -0.000000030 22 6 0.000000208 -0.000000031 -0.000000042 23 6 0.000000805 -0.000000208 -0.000000053 24 6 0.000000548 -0.000000257 0.000000033 25 6 0.000000622 -0.000000415 0.000000096 26 6 0.000000967 -0.000000485 0.000000068 27 6 0.000001028 -0.000000633 0.000000141 28 6 0.000000739 -0.000000714 0.000000239 29 6 0.000000389 -0.000000645 0.000000277 30 6 0.000000330 -0.000000499 0.000000218 31 6 0.000000799 -0.000000863 0.000000315 32 1 -0.000000960 0.000000984 -0.000000354 33 1 0.000000097 0.000000732 -0.000000451 34 1 -0.000000207 -0.000000008 0.000000050 35 1 -0.000001277 -0.000000205 0.000000407 36 1 -0.000000334 0.000000102 0.000000016 37 1 0.000001086 -0.000000297 -0.000000076 38 1 0.000001191 -0.000000438 -0.000000019 39 1 0.000001291 -0.000000692 0.000000109 40 1 0.000000170 -0.000000700 0.000000368 41 1 0.000000068 -0.000000439 0.000000242 42 1 -0.000000457 0.000000678 -0.000000288 43 1 -0.000000014 0.000000715 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001291 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 RMS 0.000000007 Search for a local minimum. Step number 101 out of a maximum of 236 All quantities 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 101 DE= -6.55D-11 DEPred=-4.08D-12 R= 1.60D+01 Trust test= 1.60D+01 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 --- 0.00039 0.00228 0.00569 0.00611 0.01060 Eigenvalues --- 0.01277 0.01343 0.01517 0.01586 0.01793 Eigenvalues --- 0.01802 0.01833 0.01900 0.02024 0.02054 Eigenvalues --- 0.02062 0.02076 0.02123 0.02128 0.02166 Eigenvalues --- 0.02166 0.02171 0.02195 0.02201 0.02293 Eigenvalues --- 0.02370 0.02399 0.02453 0.02463 0.02527 Eigenvalues --- 0.02591 0.04018 0.04665 0.05392 0.05537 Eigenvalues --- 0.05752 0.06124 0.06520 0.07284 0.07323 Eigenvalues --- 0.08149 0.08336 0.09246 0.12639 0.13189 Eigenvalues --- 0.14901 0.15604 0.15838 0.15848 0.15967 Eigenvalues --- 0.15993 0.16006 0.16010 0.16018 0.16143 Eigenvalues --- 0.16284 0.16494 0.19225 0.21032 0.22022 Eigenvalues --- 0.22974 0.22997 0.23413 0.23595 0.23779 Eigenvalues --- 0.23946 0.24331 0.24694 0.24880 0.24940 Eigenvalues --- 0.25065 0.25370 0.25820 0.25982 0.26036 Eigenvalues --- 0.27006 0.30558 0.32429 0.33524 0.34323 Eigenvalues --- 0.34428 0.34897 0.35083 0.35267 0.35298 Eigenvalues --- 0.35319 0.35388 0.35413 0.35632 0.35796 Eigenvalues --- 0.35994 0.36011 0.36399 0.37381 0.40193 Eigenvalues --- 0.40741 0.41213 0.41592 0.42144 0.42356 Eigenvalues --- 0.43324 0.43764 0.44924 0.45020 0.45488 Eigenvalues --- 0.45918 0.46521 0.46738 0.46920 0.48623 Eigenvalues --- 0.49274 0.51351 0.51934 0.52258 0.53079 Eigenvalues --- 0.53995 0.54068 0.54510 0.56495 0.57150 Eigenvalues --- 0.60245 0.66573 1.26202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.18522089D-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: 0.59668 0.40332 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 -0.00000 0.00000 3.19469 R3 2.54593 0.00000 -0.00000 0.00000 0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 -0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 -0.00000 0.00000 0.00000 2.66789 R7 2.56910 -0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 -0.00000 -0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 0.00000 -0.00000 0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 -0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 -0.00000 -0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 -0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R24 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 0.00000 -0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 -0.00000 0.00000 -0.00000 2.04755 R27 2.64454 0.00000 0.00000 -0.00000 0.00000 2.64454 R28 2.60667 0.00000 -0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 -0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 -0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 -0.00000 -0.00000 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1.78693 A4 1.78426 -0.00000 -0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 0.00000 -0.00000 0.00000 0.00000 1.91656 A6 2.10803 0.00000 -0.00000 -0.00000 -0.00000 2.10803 A7 2.24983 -0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 0.00000 -0.00000 0.00000 -0.00000 1.95651 A9 2.01169 0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 -0.00000 -0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 -0.00000 -0.00000 0.00000 -0.00000 2.21908 A14 2.13889 0.00000 0.00000 -0.00000 0.00000 2.13889 A15 1.93163 -0.00000 0.00000 0.00000 0.00000 1.93163 A16 1.88018 0.00000 -0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 0.00000 -0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 -0.00000 0.00000 -0.00000 1.88893 A20 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00000 -0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 0.00000 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-0.01041 D95 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D97 3.13523 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D98 -0.00428 -0.00000 -0.00000 0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 -0.00000 0.00000 0.00220 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D102 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 0.00000 0.00000 -0.00000 0.00000 0.00132 D104 3.14093 0.00000 -0.00000 0.00000 -0.00000 3.14093 D105 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D106 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 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 0.000008 0.000004 NO Predicted change in Energy=-1.232045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184294 5.327270 7.763833 2 9 0 -0.091046 7.405852 1.286568 3 9 0 2.995540 10.136960 4.854866 4 8 0 2.694551 5.903337 5.077580 5 1 0 1.744048 5.734024 5.026044 6 7 0 4.827404 6.201750 1.542021 7 7 0 4.811179 8.212069 2.581783 8 7 0 4.680980 7.209799 3.479012 9 7 0 1.876911 7.709043 8.781206 10 7 0 -0.081251 9.166748 15.977937 11 6 0 4.898789 7.555537 1.439857 12 6 0 4.681039 6.023328 2.841299 13 6 0 4.408458 7.491504 4.862920 14 6 0 2.904468 7.296050 5.174689 15 6 0 2.055713 8.087003 4.125159 16 6 0 1.302612 7.385017 3.180509 17 6 0 0.628569 8.093672 2.194387 18 6 0 0.631423 9.492793 2.165033 19 6 0 1.414031 10.162241 3.082685 20 6 0 2.129852 9.476743 4.024081 21 6 0 2.547316 7.824946 6.503932 22 6 0 2.193388 7.100949 7.629116 23 6 0 1.759425 5.486596 9.392353 24 6 0 1.643065 6.831174 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209687 6.440076 12.204939 27 6 0 0.859449 6.913502 13.460351 28 6 0 0.573988 8.275061 13.633225 29 6 0 0.643988 9.155320 12.543755 30 6 0 0.994649 8.671404 11.293316 31 6 0 0.212726 8.767196 14.926258 32 1 0 5.026489 8.072733 0.498833 33 1 0 4.572967 5.083878 3.362221 34 1 0 1.278173 6.302160 3.151691 35 1 0 -0.021726 10.001325 1.456123 36 1 0 2.557256 8.902120 6.630345 37 1 0 1.596421 4.609769 10.005158 38 1 0 1.441253 5.386072 12.090992 39 1 0 0.809329 6.238525 14.308292 40 1 0 0.422310 10.208174 12.684342 41 1 0 1.051735 9.341834 10.442561 42 1 0 4.706672 8.519528 5.056607 43 1 0 4.980616 6.812659 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173049 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802634 4.488458 4.580543 0.966840 0.000000 6 N 6.816281 5.070135 5.460453 4.139841 4.675924 7 N 6.486620 5.134139 3.488361 4.004917 4.639226 8 N 5.304437 5.255233 3.647184 2.864989 3.632739 9 N 2.608136 7.754636 4.749974 4.200709 4.244949 10 N 9.345897 14.796525 11.581479 11.712075 11.621500 11 C 7.233694 4.994433 4.684911 4.563053 5.111852 12 C 5.563234 5.205896 4.880300 2.993574 3.671883 13 C 4.248072 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568655 3.623553 2.370247 2.466499 2.538747 16 C 5.100838 2.351538 3.639048 2.780602 2.515282 17 C 6.410304 1.347248 4.105573 4.168772 3.851041 18 C 7.149095 2.376759 3.638572 5.061979 4.853005 19 C 6.773728 3.617869 2.375381 4.874177 4.847129 20 C 5.586308 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861526 2.875018 2.397653 2.683533 22 C 1.778811 6.748297 4.190139 2.862826 2.974285 23 C 1.690555 8.532968 6.613823 4.434569 4.373342 24 C 2.562912 8.675260 6.073662 4.894889 4.867587 25 C 3.991945 9.916742 7.073834 6.352127 6.299991 26 C 4.680985 11.037910 8.419014 7.300148 7.233297 27 C 6.059840 12.220755 9.434402 8.640538 8.562197 28 C 6.762568 12.395069 9.294631 9.128030 9.050385 29 C 6.314599 11.416005 8.100150 8.397856 8.332549 30 C 5.005571 10.144721 6.899642 7.013362 6.961932 31 C 8.186605 13.710823 10.538180 10.552611 10.467058 32 H 8.270179 5.220576 5.230756 5.577556 6.061321 33 H 5.013900 5.608290 5.499991 2.672530 3.345711 34 H 4.800346 2.563509 4.533856 2.423682 2.013210 35 H 8.154786 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148844 2.206637 3.379738 3.643065 37 H 2.425683 9.310179 7.683286 5.211548 5.106596 38 H 4.390885 11.097883 8.794785 7.143267 7.079989 39 H 6.749138 13.104908 10.456795 9.427219 9.342824 40 H 7.151169 11.748438 8.241800 9.030921 8.967415 41 H 4.957318 9.427947 5.969333 6.580663 6.544788 42 H 4.886919 6.202545 2.363209 3.300534 4.066585 43 H 3.892411 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293503 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451619 12 C 1.319613 2.207911 1.346993 6.781391 14.322421 13 C 3.587108 2.425899 1.438342 4.670013 12.104029 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674783 12.092180 16 C 4.063117 3.654112 3.396052 5.639381 12.994760 17 C 4.651362 4.202181 4.342065 6.715094 13.843467 18 C 5.368926 4.391389 4.830891 6.964679 13.835120 19 C 5.450710 3.949011 4.421192 6.221381 13.019769 20 C 4.915586 3.296838 3.456065 5.081238 12.160581 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458821 7.945142 6.817076 2.307937 7.765405 24 C 8.842586 7.973419 6.993912 1.340788 6.855671 25 C 10.263058 9.273007 8.353911 2.435302 5.386328 26 C 11.262437 10.426689 9.422535 3.711794 4.830815 27 C 12.581647 11.646703 10.692008 4.854123 3.507174 28 C 12.984120 11.836053 11.005009 5.055697 2.592704 29 C 12.135184 10.839562 10.111970 4.215281 3.509944 30 C 10.764616 9.521960 8.762915 2.831117 4.832038 31 C 14.388000 13.184840 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336723 33 H 2.151163 3.232863 2.131864 6.597394 14.053037 34 H 3.898482 4.056437 3.536954 5.833459 13.212361 35 H 6.161023 5.274991 5.830964 7.906720 14.545898 36 H 6.191657 4.684784 4.159935 2.551961 9.716440 37 H 9.197735 8.855379 7.672369 3.343985 7.697709 38 H 11.109101 10.477009 9.380192 4.067022 5.632039 39 H 13.383720 12.546741 11.541506 5.818147 3.486450 40 H 12.633590 11.194119 10.576607 4.857570 3.490832 41 H 10.165403 8.786446 8.136830 2.471239 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942301 43 H 4.007749 3.240816 2.081294 4.604670 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658282 3.533854 2.559416 1.397250 17 C 4.369632 4.596448 4.665966 3.833813 2.400972 18 C 4.742283 5.375306 5.054676 4.364681 2.801240 19 C 4.651594 5.278466 4.389609 3.848757 2.409381 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502078 3.565236 2.562794 3.642660 23 C 8.796494 7.193068 5.617188 4.730111 5.881602 24 C 8.970545 7.606006 5.668892 4.785320 5.794920 25 C 10.326594 9.031668 6.987860 6.152008 7.068648 26 C 11.434190 9.995085 8.077307 7.282129 8.289209 27 C 12.697273 11.320832 9.319087 8.542871 9.484407 28 C 12.957617 11.764516 9.603925 8.828162 9.624666 29 C 11.998299 10.965620 8.714055 7.929048 8.602734 30 C 10.657304 9.593663 7.375382 6.555655 7.269791 31 C 14.328653 13.173491 10.977355 10.222664 10.978297 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992167 34 H 4.196450 3.428351 3.760523 2.779420 2.176666 35 H 5.494871 6.313412 6.126337 5.450583 3.886404 36 H 5.851259 5.211024 2.922427 2.195211 2.681776 37 H 9.640931 7.926783 6.531046 5.679835 6.846641 38 H 11.406480 9.821361 8.092106 7.322859 8.433687 39 H 13.566680 12.104891 10.185222 9.430307 10.424325 40 H 12.390067 11.512393 9.189359 8.428313 8.968109 41 H 9.951852 9.053370 6.769321 5.947128 6.518600 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027764 4.295604 3.008715 22 C 4.545798 5.741989 6.165781 5.536148 4.317951 23 C 6.511505 7.738631 8.340034 7.860844 6.699017 24 C 6.618792 7.744163 8.118008 7.472114 6.341964 25 C 7.927734 8.971383 9.227994 8.517954 7.456452 26 C 9.074243 10.162836 10.509672 9.854531 8.774650 27 C 10.300188 11.329963 11.588312 10.888426 9.860391 28 C 10.515814 11.440407 11.532806 10.750861 9.808180 29 C 9.551866 10.403690 10.384216 9.545612 8.654245 30 C 8.219932 9.124599 9.172360 8.355414 7.401286 31 C 11.876906 12.756453 12.788693 11.985804 11.092172 32 H 4.640215 4.713495 4.910132 4.908379 4.773795 33 H 4.002934 5.097154 6.033868 5.987218 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904197 4.898647 3.934560 2.702865 37 H 7.373206 8.607117 9.286696 8.876026 7.729506 38 H 9.133001 10.292441 10.772448 10.196181 9.070986 39 H 11.197559 12.256466 12.573013 11.906950 10.862542 40 H 9.953290 10.702935 10.545680 9.652846 8.857246 41 H 7.525256 8.352806 8.289568 7.414317 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017358 4.726794 3.020261 2.506567 1.401971 27 C 7.216051 5.984801 4.403933 3.776174 2.422203 28 C 7.411036 6.328533 5.212081 4.262997 2.793625 29 C 6.470859 5.547501 4.963373 3.756133 2.422469 30 C 5.105435 4.162892 3.787023 2.477020 1.402691 31 C 8.790547 7.742589 6.616548 5.692885 4.223534 32 H 6.501454 7.733805 9.821227 9.944517 11.277495 33 H 4.635414 5.285581 6.666386 7.256883 8.706704 34 H 3.894499 4.639290 6.312101 6.646746 8.019774 35 H 6.067700 7.171105 9.302636 9.049696 10.103845 36 H 1.084612 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493984 1.082093 2.234591 2.934249 38 H 6.195702 4.838889 2.719188 2.743831 2.166940 39 H 8.151403 6.875376 5.063056 4.654782 3.407539 40 H 6.956500 6.192485 5.909176 4.626395 3.408206 41 H 4.477780 3.773647 4.057908 2.666283 2.149701 42 H 2.690727 3.866105 6.056702 5.867437 7.059315 43 H 2.820215 3.519234 5.223519 5.417531 6.738204 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420405 13.664149 13.870038 12.863065 11.538414 33 H 9.557437 10.913752 11.474712 10.784901 9.411534 34 H 9.054558 10.335257 10.688815 9.836340 8.484089 35 H 11.390168 12.426288 12.313273 11.139771 9.978582 36 H 6.241290 7.313421 7.305264 6.220379 4.923238 37 H 2.887668 4.217662 5.257624 5.292791 4.303296 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878250 3.398026 2.148502 1.084675 42 H 8.225064 9.381011 9.523509 8.542074 7.259389 43 H 7.701644 8.964476 9.365191 8.597051 7.273631 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076920 4.921631 3.519120 0.000000 35 H 13.528584 5.488200 6.994691 4.271828 0.000000 36 H 8.621902 6.661864 5.415044 4.527348 5.884894 37 H 6.589085 10.683056 7.294739 7.066504 10.235882 38 H 4.580394 12.427799 9.278491 8.987597 11.685089 39 H 2.670579 14.555065 11.632483 11.166630 13.417436 40 H 2.673299 13.200196 11.418770 10.337354 11.238900 41 H 4.597573 10.783645 8.981118 7.902384 9.074322 42 H 10.847438 4.590774 3.833081 4.505556 6.125109 43 H 10.742805 5.157643 2.779360 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589895 2.231015 0.000000 39 H 8.312692 4.667904 2.458135 0.000000 40 H 6.550927 6.316542 4.964169 4.306403 0.000000 41 H 4.122248 4.783351 4.303149 4.963181 2.484412 42 H 2.691286 7.031930 8.364453 10.294947 8.910086 43 H 3.393563 6.049975 7.616021 9.762980 9.160941 41 42 43 41 H 0.000000 42 H 6.560736 0.000000 43 H 6.801619 1.784663 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): 0.3397144 0.0578700 0.0550342 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 2815.7465084495 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7016765134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3307 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3009 2899. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000000023 -0.000000024 2 9 -0.000000719 -0.000000242 0.000000263 3 9 -0.000000899 0.000000271 -0.000000012 4 8 0.000000107 0.000000193 -0.000000159 5 1 0.000000206 0.000000019 -0.000000048 6 7 -0.000000394 0.000000889 -0.000000415 7 7 -0.000000709 0.000000857 -0.000000319 8 7 -0.000000379 0.000000723 -0.000000332 9 7 0.000000208 -0.000000337 0.000000110 10 7 0.000000847 -0.000000985 0.000000374 11 6 -0.000000723 0.000000883 -0.000000384 12 6 -0.000000185 0.000000778 -0.000000427 13 6 -0.000000222 0.000000624 -0.000000286 14 6 -0.000000212 0.000000210 -0.000000019 15 6 -0.000000407 0.000000097 0.000000124 16 6 -0.000000455 -0.000000016 0.000000084 17 6 -0.000000807 -0.000000255 0.000000188 18 6 -0.000001184 -0.000000325 0.000000152 19 6 -0.000000993 0.000000642 0.000000335 20 6 -0.000000670 -0.000000019 0.000000238 21 6 -0.000000145 0.000000089 0.000000064 22 6 0.000000233 0.000000028 -0.000000083 23 6 0.000000818 -0.000000139 -0.000000132 24 6 0.000000556 -0.000000182 -0.000000023 25 6 0.000000633 -0.000000432 0.000000061 26 6 0.000000971 -0.000000457 -0.000000014 27 6 0.000001039 -0.000000730 0.000000117 28 6 0.000000753 -0.000000727 0.000000184 29 6 0.000000411 -0.000000595 0.000000188 30 6 0.000000351 -0.000000562 0.000000211 31 6 0.000000761 -0.000000815 0.000000449 32 1 -0.000000962 0.000000990 -0.000000358 33 1 0.000000098 0.000000740 -0.000000452 34 1 -0.000000208 -0.000000017 0.000000047 35 1 -0.000001310 -0.000000157 0.000000367 36 1 -0.000000331 0.000000060 -0.000000002 37 1 0.000001099 -0.000000242 -0.000000120 38 1 0.000001164 -0.000000414 -0.000000005 39 1 0.000001270 -0.000000693 0.000000122 40 1 0.000000183 -0.000000690 0.000000387 41 1 0.000000080 -0.000000444 0.000000274 42 1 -0.000000456 0.000000678 -0.000000296 43 1 -0.000000023 0.000000726 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001310 RMS 0.000000522 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 0.000000054 Search for a local minimum. Step number 102 out of a maximum of 236 All quantities 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 102 DE= 4.27D-11 DEPred=-1.23D-12 R=-3.47D+01 Trust test=-3.47D+01 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 --- 0.00024 0.00293 0.00568 0.00614 0.01065 Eigenvalues --- 0.01286 0.01357 0.01531 0.01587 0.01795 Eigenvalues --- 0.01817 0.01833 0.01902 0.02024 0.02056 Eigenvalues --- 0.02062 0.02081 0.02123 0.02129 0.02166 Eigenvalues --- 0.02167 0.02173 0.02196 0.02201 0.02294 Eigenvalues --- 0.02371 0.02401 0.02455 0.02464 0.02525 Eigenvalues --- 0.02590 0.04021 0.04695 0.05400 0.05539 Eigenvalues --- 0.05753 0.06107 0.06527 0.07301 0.07319 Eigenvalues --- 0.08153 0.08336 0.09270 0.12658 0.13320 Eigenvalues --- 0.14900 0.15636 0.15836 0.15864 0.15967 Eigenvalues --- 0.15993 0.16007 0.16010 0.16019 0.16149 Eigenvalues --- 0.16284 0.16518 0.19206 0.21112 0.22024 Eigenvalues --- 0.22987 0.22998 0.23409 0.23611 0.23780 Eigenvalues --- 0.23960 0.24378 0.24715 0.24865 0.24941 Eigenvalues --- 0.25064 0.25379 0.25827 0.26006 0.26041 Eigenvalues --- 0.27062 0.30588 0.32487 0.33523 0.34315 Eigenvalues --- 0.34441 0.34903 0.35089 0.35264 0.35298 Eigenvalues --- 0.35319 0.35388 0.35417 0.35635 0.35793 Eigenvalues --- 0.36001 0.36012 0.36473 0.37327 0.40145 Eigenvalues --- 0.40743 0.41217 0.41577 0.42168 0.42355 Eigenvalues --- 0.43225 0.43754 0.44960 0.45145 0.45510 Eigenvalues --- 0.45924 0.46533 0.46764 0.46936 0.48617 Eigenvalues --- 0.49329 0.51342 0.51934 0.52243 0.53109 Eigenvalues --- 0.53980 0.54029 0.54304 0.56485 0.57225 Eigenvalues --- 0.60291 0.66548 1.26194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.16027877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28807 0.71193 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 -0.00000 -0.00000 -0.00000 3.36147 R2 3.19469 -0.00000 -0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 -0.00000 0.00000 0.00000 2.54593 R4 2.58796 -0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 -0.00000 -0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 -0.00000 -0.00000 -0.00000 2.66789 R7 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 -0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 -0.00000 0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 -0.00000 0.00000 -0.00000 2.53339 R14 2.53372 -0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 0.00000 -0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 0.00000 0.00000 -0.00000 0.00000 2.95638 R22 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 0.00000 -0.00000 0.00000 2.63689 R25 2.62459 0.00000 -0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 -0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 -0.00000 0.00000 0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 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1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 -0.00000 -0.00000 0.00000 0.00000 1.91656 A6 2.10803 -0.00000 0.00000 -0.00000 0.00000 2.10803 A7 2.24983 0.00000 -0.00000 -0.00000 -0.00000 2.24983 A8 1.95651 0.00000 0.00000 -0.00000 0.00000 1.95651 A9 2.01169 -0.00000 -0.00000 0.00000 0.00000 2.01169 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12085 -0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A13 2.21908 0.00000 0.00000 -0.00000 -0.00000 2.21908 A14 2.13889 -0.00000 -0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 -0.00000 -0.00000 -0.00000 -0.00000 1.93163 A16 1.88018 -0.00000 0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 0.00000 -0.00000 0.00000 -0.00000 1.91777 A18 1.92809 -0.00000 0.00000 -0.00000 0.00000 1.92809 A19 1.88893 0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 0.00000 -0.00000 0.00000 0.00000 1.91746 A21 1.82875 0.00000 0.00000 0.00000 0.00000 1.82875 A22 1.95189 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.01041 D95 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D106 0.00101 0.00000 -0.00000 0.00000 -0.00000 0.00101 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=-2.759872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184296 5.327270 7.763833 2 9 0 -0.091047 7.405847 1.286570 3 9 0 2.995537 10.136960 4.854866 4 8 0 2.694555 5.903337 5.077580 5 1 0 1.744051 5.734023 5.026044 6 7 0 4.827405 6.201753 1.542021 7 7 0 4.811178 8.212071 2.581782 8 7 0 4.680980 7.209802 3.479011 9 7 0 1.876912 7.709043 8.781206 10 7 0 -0.081250 9.166749 15.977936 11 6 0 4.898788 7.555539 1.439857 12 6 0 4.681041 6.023330 2.841299 13 6 0 4.408459 7.491506 4.862919 14 6 0 2.904470 7.296051 5.174689 15 6 0 2.055713 8.087002 4.125159 16 6 0 1.302612 7.385015 3.180510 17 6 0 0.628567 8.093668 2.194388 18 6 0 0.631419 9.492789 2.165033 19 6 0 1.414027 10.162239 3.082685 20 6 0 2.129849 9.476742 4.024081 21 6 0 2.547317 7.824947 6.503932 22 6 0 2.193389 7.100949 7.629116 23 6 0 1.759426 5.486596 9.392353 24 6 0 1.643066 6.831174 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209677 6.440074 12.204937 27 6 0 0.859440 6.913500 13.460349 28 6 0 0.573988 8.275061 13.633225 29 6 0 0.643998 9.155322 12.543757 30 6 0 0.994658 8.671405 11.293318 31 6 0 0.212726 8.767196 14.926257 32 1 0 5.026486 8.072735 0.498833 33 1 0 4.572971 5.083881 3.362221 34 1 0 1.278174 6.302157 3.151692 35 1 0 -0.021731 10.001320 1.456124 36 1 0 2.557256 8.902120 6.630345 37 1 0 1.596423 4.609769 10.005158 38 1 0 1.441234 5.386069 12.090988 39 1 0 0.809311 6.238522 14.308288 40 1 0 0.422327 10.208177 12.684345 41 1 0 1.051752 9.341837 10.442564 42 1 0 4.706672 8.519531 5.056606 43 1 0 4.980618 6.812662 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173047 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460453 4.139841 4.675923 7 N 6.486620 5.134139 3.488361 4.004917 4.639225 8 N 5.304438 5.255233 3.647184 2.864989 3.632738 9 N 2.608136 7.754635 4.749974 4.200709 4.244950 10 N 9.345897 14.796524 11.581478 11.712075 11.621501 11 C 7.233694 4.994433 4.684910 4.563053 5.111851 12 C 5.563235 5.205897 4.880300 2.993574 3.671882 13 C 4.248073 5.748319 2.999140 2.346451 3.196002 14 C 3.331428 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100836 2.351538 3.639048 2.780602 2.515281 17 C 6.410302 1.347248 4.105573 4.168772 3.851040 18 C 7.149093 2.376759 3.638572 5.061979 4.853005 19 C 6.773727 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683534 22 C 1.778811 6.748296 4.190139 2.862826 2.974286 23 C 1.690555 8.532965 6.613823 4.434569 4.373341 24 C 2.562912 8.675258 6.073662 4.894889 4.867588 25 C 3.991945 9.916740 7.073833 6.352127 6.299991 26 C 4.680985 11.037905 8.419015 7.300148 7.233296 27 C 6.059840 12.220750 9.434402 8.640537 8.562197 28 C 6.762568 12.395067 9.294630 9.128030 9.050386 29 C 6.314600 11.416007 8.100148 8.397856 8.332551 30 C 5.005571 10.144723 6.899640 7.013362 6.961935 31 C 8.186605 13.710822 10.538179 10.552611 10.467059 32 H 8.270179 5.220577 5.230756 5.577556 6.061320 33 H 5.013901 5.608290 5.499991 2.672530 3.345711 34 H 4.800344 2.563509 4.533856 2.423682 2.013209 35 H 8.154784 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148844 2.206637 3.379738 3.643065 37 H 2.425683 9.310176 7.683285 5.211548 5.106596 38 H 4.390885 11.097875 8.794787 7.143267 7.079986 39 H 6.749138 13.104902 10.456797 9.427219 9.342822 40 H 7.151169 11.748442 8.241797 9.030921 8.967418 41 H 4.957318 9.427952 5.969330 6.580664 6.544791 42 H 4.886920 6.202545 2.363209 3.300534 4.066585 43 H 3.892413 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293503 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451619 12 C 1.319613 2.207911 1.346993 6.781391 14.322421 13 C 3.587108 2.425899 1.438342 4.670013 12.104030 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674783 12.092179 16 C 4.063117 3.654112 3.396053 5.639380 12.994760 17 C 4.651362 4.202181 4.342065 6.715093 13.843466 18 C 5.368926 4.391389 4.830892 6.964678 13.835118 19 C 5.450711 3.949011 4.421192 6.221380 13.019768 20 C 4.915586 3.296838 3.456065 5.081237 12.160580 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945142 6.817076 2.307937 7.765405 24 C 8.842586 7.973420 6.993912 1.340788 6.855672 25 C 10.263058 9.273007 8.353911 2.435302 5.386328 26 C 11.262439 10.426692 9.422537 3.711795 4.830815 27 C 12.581648 11.646705 10.692010 4.854124 3.507174 28 C 12.984120 11.836052 11.005009 5.055697 2.592705 29 C 12.135183 10.839560 10.111968 4.215280 3.509944 30 C 10.764615 9.521957 8.762913 2.831116 4.832038 31 C 14.388000 13.184840 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336722 33 H 2.151163 3.232863 2.131864 6.597394 14.053038 34 H 3.898482 4.056437 3.536954 5.833459 13.212360 35 H 6.161024 5.274991 5.830964 7.906719 14.545896 36 H 6.191656 4.684784 4.159934 2.551961 9.716440 37 H 9.197736 8.855379 7.672370 3.343985 7.697710 38 H 11.109104 10.477013 9.380197 4.067024 5.632039 39 H 13.383722 12.546744 11.541510 5.818148 3.486450 40 H 12.633587 11.194116 10.576604 4.857569 3.490832 41 H 10.165400 8.786441 8.136826 2.471238 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942301 43 H 4.007749 3.240816 2.081294 4.604671 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658282 3.533854 2.559416 1.397250 17 C 4.369632 4.596448 4.665967 3.833813 2.400972 18 C 4.742284 5.375306 5.054676 4.364681 2.801239 19 C 4.651594 5.278467 4.389609 3.848757 2.409382 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502078 3.565236 2.562794 3.642659 23 C 8.796495 7.193068 5.617189 4.730110 5.881601 24 C 8.970545 7.606007 5.668893 4.785320 5.794919 25 C 10.326594 9.031668 6.987861 6.152008 7.068647 26 C 11.434192 9.995087 8.077310 7.282129 8.289207 27 C 12.697275 11.320833 9.319089 8.542872 9.484405 28 C 12.957617 11.764516 9.603926 8.828162 9.624666 29 C 11.998297 10.965618 8.714053 7.929047 8.602734 30 C 10.657302 9.593662 7.375380 6.555654 7.269791 31 C 14.328653 13.173491 10.977356 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992167 34 H 4.196450 3.428351 3.760523 2.779420 2.176666 35 H 5.494872 6.313412 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681776 37 H 9.640931 7.926784 6.531047 5.679835 6.846640 38 H 11.406484 9.821365 8.092111 7.322860 8.433685 39 H 13.566683 12.104894 10.185226 9.430307 10.424323 40 H 12.390064 11.512391 9.189355 8.428312 8.968110 41 H 9.951848 9.053367 6.769316 5.947127 6.518601 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027763 4.295604 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511503 7.738629 8.340032 7.860842 6.699016 24 C 6.618791 7.744161 8.118006 7.472113 6.341963 25 C 7.927733 8.971381 9.227993 8.517953 7.456451 26 C 9.074240 10.162832 10.509668 9.854529 8.774649 27 C 10.300185 11.329959 11.588308 10.888424 9.860390 28 C 10.515813 11.440405 11.532804 10.750860 9.808179 29 C 9.551866 10.403691 10.384216 9.545612 8.654244 30 C 8.219933 9.124601 9.172360 8.355414 7.401286 31 C 11.876905 12.756452 12.788691 11.985803 11.092171 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002934 5.097154 6.033868 5.987219 5.069924 34 H 1.083516 2.132588 3.401752 3.863088 3.400647 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904198 4.898647 3.934560 2.702865 37 H 7.373204 8.607115 9.286693 8.876025 7.729505 38 H 9.132996 10.292435 10.772443 10.196178 9.070985 39 H 11.197555 12.256460 12.573008 11.906947 10.862541 40 H 9.953292 10.702938 10.545682 9.652846 8.857245 41 H 7.525259 8.352809 8.289571 7.414319 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017359 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403932 3.776174 2.422203 28 C 7.411035 6.328533 5.212081 4.262997 2.793625 29 C 6.470858 5.547500 4.963373 3.756133 2.422469 30 C 5.105434 4.162892 3.787023 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821227 9.944517 11.277495 33 H 4.635414 5.285581 6.666387 7.256884 8.706705 34 H 3.894499 4.639290 6.312099 6.646745 8.019773 35 H 6.067700 7.171104 9.302634 9.049694 10.103843 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934250 38 H 6.195703 4.838890 2.719188 2.743831 2.166940 39 H 8.151404 6.875376 5.063055 4.654782 3.407539 40 H 6.956498 6.192485 5.909177 4.626395 3.408206 41 H 4.477778 3.773646 4.057909 2.666283 2.149701 42 H 2.690727 3.866105 6.056703 5.867438 7.059316 43 H 2.820215 3.519234 5.223521 5.417533 6.738205 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420406 13.664151 13.870038 12.863064 11.538413 33 H 9.557439 10.913754 11.474712 10.784900 9.411533 34 H 9.054554 10.335254 10.688814 9.836341 8.484090 35 H 11.390164 12.426283 12.313271 11.139772 9.978583 36 H 6.241291 7.313422 7.305264 6.220378 4.923236 37 H 2.887667 4.217662 5.257624 5.292792 4.303298 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225068 9.381014 9.523510 8.542071 7.259386 43 H 7.701648 8.964480 9.365192 8.597049 7.273628 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076920 4.921631 3.519120 0.000000 35 H 13.528582 5.488200 6.994691 4.271828 0.000000 36 H 8.621901 6.661864 5.415044 4.527349 5.884894 37 H 6.589085 10.683056 7.294740 7.066502 10.235880 38 H 4.580394 12.427802 9.278495 8.987592 11.685082 39 H 2.670579 14.555067 11.632486 11.166625 13.417430 40 H 2.673300 13.200193 11.418768 10.337356 11.238902 41 H 4.597573 10.783642 8.981116 7.902388 9.074326 42 H 10.847438 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779360 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589897 2.231012 0.000000 39 H 8.312694 4.667903 2.458134 0.000000 40 H 6.550925 6.316543 4.964169 4.306403 0.000000 41 H 4.122245 4.783352 4.303149 4.963180 2.484412 42 H 2.691286 7.031931 8.364460 10.294952 8.910080 43 H 3.393562 6.049977 7.616030 9.762986 9.160937 41 42 43 41 H 0.000000 42 H 6.560729 0.000000 43 H 6.801613 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465509645 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017190313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3081. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3373 2676. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3081. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3141 486. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000633 -0.000000045 -0.000000154 2 9 -0.000000694 -0.000000200 0.000000306 3 9 -0.000000877 0.000000272 -0.000000007 4 8 0.000000146 0.000000208 -0.000000158 5 1 0.000000162 0.000000003 -0.000000039 6 7 -0.000000400 0.000000885 -0.000000422 7 7 -0.000000716 0.000000820 -0.000000323 8 7 -0.000000369 0.000000748 -0.000000352 9 7 0.000000227 -0.000000125 0.000000006 10 7 0.000000843 -0.000000978 0.000000394 11 6 -0.000000717 0.000000916 -0.000000364 12 6 -0.000000184 0.000000783 -0.000000415 13 6 -0.000000253 0.000000622 -0.000000311 14 6 -0.000000153 0.000000281 -0.000000121 15 6 -0.000000514 0.000000149 0.000000009 16 6 -0.000000444 0.000000009 0.000000114 17 6 -0.000000734 -0.000000086 0.000000224 18 6 -0.000001033 -0.000000049 0.000000344 19 6 -0.000001107 -0.000000115 0.000000217 20 6 -0.000000805 0.000000201 0.000000104 21 6 -0.000000101 0.000000110 -0.000000062 22 6 0.000000205 -0.000000024 -0.000000029 23 6 0.000000804 -0.000000252 -0.000000036 24 6 0.000000548 -0.000000282 0.000000065 25 6 0.000000616 -0.000000411 0.000000105 26 6 0.000000957 -0.000000503 0.000000100 27 6 0.000001009 -0.000000581 0.000000156 28 6 0.000000727 -0.000000696 0.000000279 29 6 0.000000386 -0.000000671 0.000000333 30 6 0.000000330 -0.000000471 0.000000228 31 6 0.000000824 -0.000000900 0.000000222 32 1 -0.000000959 0.000000983 -0.000000354 33 1 0.000000096 0.000000730 -0.000000450 34 1 -0.000000207 -0.000000001 0.000000049 35 1 -0.000001260 -0.000000220 0.000000427 36 1 -0.000000334 0.000000108 0.000000017 37 1 0.000001080 -0.000000314 -0.000000064 38 1 0.000001198 -0.000000446 -0.000000022 39 1 0.000001298 -0.000000692 0.000000099 40 1 0.000000169 -0.000000706 0.000000359 41 1 0.000000066 -0.000000434 0.000000225 42 1 -0.000000458 0.000000667 -0.000000289 43 1 -0.000000007 0.000000707 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001298 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000018 Search for a local minimum. Step number 103 out of a maximum of 236 All quantities 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= 4.55D-12 DEPred=-2.76D-12 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 --- 0.00039 0.00221 0.00572 0.00613 0.01059 Eigenvalues --- 0.01271 0.01347 0.01512 0.01585 0.01790 Eigenvalues --- 0.01799 0.01833 0.01895 0.02023 0.02052 Eigenvalues --- 0.02062 0.02076 0.02123 0.02129 0.02165 Eigenvalues --- 0.02166 0.02171 0.02195 0.02201 0.02293 Eigenvalues --- 0.02370 0.02400 0.02455 0.02464 0.02530 Eigenvalues --- 0.02598 0.04017 0.04709 0.05385 0.05541 Eigenvalues --- 0.05751 0.06041 0.06522 0.07287 0.07322 Eigenvalues --- 0.08142 0.08336 0.09237 0.12652 0.13196 Eigenvalues --- 0.14881 0.15583 0.15839 0.15846 0.15967 Eigenvalues --- 0.15995 0.16008 0.16010 0.16019 0.16147 Eigenvalues --- 0.16279 0.16498 0.19234 0.20989 0.22023 Eigenvalues --- 0.22977 0.22998 0.23393 0.23583 0.23783 Eigenvalues --- 0.23946 0.24332 0.24684 0.24876 0.24943 Eigenvalues --- 0.25065 0.25369 0.25826 0.26004 0.26047 Eigenvalues --- 0.27066 0.30590 0.32415 0.33589 0.34311 Eigenvalues --- 0.34407 0.34905 0.35072 0.35262 0.35296 Eigenvalues --- 0.35317 0.35388 0.35421 0.35630 0.35789 Eigenvalues --- 0.36000 0.36025 0.36408 0.37170 0.40182 Eigenvalues --- 0.40685 0.41217 0.41589 0.42157 0.42353 Eigenvalues --- 0.43187 0.43794 0.44950 0.45070 0.45515 Eigenvalues --- 0.45911 0.46530 0.46730 0.46925 0.48587 Eigenvalues --- 0.49274 0.51322 0.51916 0.52242 0.53148 Eigenvalues --- 0.53981 0.54077 0.54360 0.56487 0.57350 Eigenvalues --- 0.60239 0.66373 1.26213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.10693308D-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: 0.67227 0.32773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 0.00000 -0.00000 0.00000 3.36147 R2 3.19469 0.00000 0.00000 -0.00000 0.00000 3.19469 R3 2.54593 -0.00000 -0.00000 0.00000 -0.00000 2.54593 R4 2.58796 -0.00000 -0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 0.00000 -0.00000 -0.00000 1.82706 R6 2.66789 0.00000 0.00000 -0.00000 0.00000 2.66789 R7 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R8 2.49371 -0.00000 -0.00000 0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 -0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 -0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 -0.00000 -0.00000 0.00000 -0.00000 2.71807 R13 2.53339 0.00000 0.00000 -0.00000 0.00000 2.53339 R14 2.53372 0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 -0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 -0.00000 0.00000 0.00000 2.92596 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R21 2.95638 0.00000 -0.00000 0.00000 -0.00000 2.95638 R22 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 -0.00000 0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 -0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 -0.00000 0.00000 0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 0.00000 0.00000 2.64454 R28 2.60667 -0.00000 -0.00000 0.00000 0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 0.00000 0.00000 2.05951 R30 2.58315 -0.00000 -0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 0.00000 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0.07750 D59 3.13810 0.00000 0.00000 -0.00000 0.00000 3.13810 D60 -0.05677 -0.00000 -0.00000 0.00000 0.00000 -0.05677 D61 0.06503 0.00000 -0.00000 -0.00000 -0.00000 0.06503 D62 -3.12984 0.00000 -0.00000 0.00000 0.00000 -3.12984 D63 -3.10546 0.00000 0.00000 0.00000 0.00000 -3.10546 D64 0.09118 -0.00000 -0.00000 -0.00000 -0.00000 0.09118 D65 0.09010 0.00000 0.00000 -0.00000 -0.00000 0.09010 D66 -2.99644 -0.00000 0.00000 -0.00000 -0.00000 -2.99644 D67 -0.03922 -0.00000 -0.00000 0.00000 -0.00000 -0.03922 D68 3.04468 -0.00000 -0.00000 0.00000 0.00000 3.04468 D69 3.04017 -0.00000 -0.00000 0.00000 0.00000 3.04017 D70 -0.04410 0.00000 0.00000 -0.00000 -0.00000 -0.04410 D71 0.07166 0.00000 0.00000 -0.00000 -0.00000 0.07166 D72 -3.13024 0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D73 -3.07123 0.00000 0.00000 0.00000 0.00000 -3.07123 D74 0.01006 0.00000 -0.00000 0.00000 -0.00000 0.01006 D75 0.00763 -0.00000 0.00000 -0.00000 0.00000 0.00763 D76 3.13342 -0.00000 -0.00000 -0.00000 -0.00000 3.13342 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.710416D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184295 5.327270 7.763833 2 9 0 -0.091047 7.405848 1.286569 3 9 0 2.995538 10.136960 4.854866 4 8 0 2.694553 5.903337 5.077580 5 1 0 1.744050 5.734024 5.026044 6 7 0 4.827405 6.201752 1.542021 7 7 0 4.811179 8.212070 2.581782 8 7 0 4.680980 7.209801 3.479011 9 7 0 1.876911 7.709043 8.781206 10 7 0 -0.081250 9.166748 15.977937 11 6 0 4.898789 7.555539 1.439857 12 6 0 4.681040 6.023330 2.841299 13 6 0 4.408459 7.491506 4.862920 14 6 0 2.904469 7.296051 5.174689 15 6 0 2.055713 8.087002 4.125159 16 6 0 1.302612 7.385015 3.180509 17 6 0 0.628568 8.093670 2.194387 18 6 0 0.631421 9.492791 2.165033 19 6 0 1.414029 10.162240 3.082685 20 6 0 2.129850 9.476742 4.024081 21 6 0 2.547317 7.824947 6.503932 22 6 0 2.193389 7.100949 7.629116 23 6 0 1.759426 5.486596 9.392353 24 6 0 1.643065 6.831174 9.767296 25 6 0 1.278259 7.310261 11.107853 26 6 0 1.209680 6.440075 12.204938 27 6 0 0.859443 6.913501 13.460350 28 6 0 0.573988 8.275061 13.633225 29 6 0 0.643994 9.155321 12.543756 30 6 0 0.994655 8.671405 11.293318 31 6 0 0.212726 8.767196 14.926258 32 1 0 5.026487 8.072734 0.498833 33 1 0 4.572970 5.083880 3.362221 34 1 0 1.278174 6.302158 3.151692 35 1 0 -0.021729 10.001322 1.456123 36 1 0 2.557256 8.902120 6.630345 37 1 0 1.596423 4.609769 10.005158 38 1 0 1.441241 5.386070 12.090989 39 1 0 0.809318 6.238523 14.308290 40 1 0 0.422322 10.208176 12.684344 41 1 0 1.051746 9.341836 10.442563 42 1 0 4.706672 8.519530 5.056606 43 1 0 4.980617 6.812661 5.499972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173048 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794310 4.938509 4.250148 0.000000 5 H 2.802634 4.488457 4.580543 0.966840 0.000000 6 N 6.816281 5.070135 5.460453 4.139841 4.675924 7 N 6.486620 5.134139 3.488361 4.004917 4.639225 8 N 5.304437 5.255233 3.647184 2.864989 3.632738 9 N 2.608136 7.754635 4.749974 4.200709 4.244950 10 N 9.345897 14.796525 11.581478 11.712075 11.621501 11 C 7.233694 4.994433 4.684911 4.563053 5.111852 12 C 5.563234 5.205896 4.880300 2.993574 3.671883 13 C 4.248072 5.748319 2.999140 2.346451 3.196002 14 C 3.331428 4.909445 2.860305 1.411788 1.951563 15 C 4.568655 3.623553 2.370247 2.466499 2.538747 16 C 5.100837 2.351538 3.639048 2.780602 2.515281 17 C 6.410303 1.347248 4.105573 4.168772 3.851040 18 C 7.149094 2.376759 3.638572 5.061979 4.853005 19 C 6.773728 3.617869 2.375381 4.874177 4.847129 20 C 5.586307 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861526 2.875018 2.397654 2.683533 22 C 1.778811 6.748296 4.190139 2.862826 2.974286 23 C 1.690555 8.532967 6.613822 4.434569 4.373342 24 C 2.562912 8.675259 6.073662 4.894889 4.867588 25 C 3.991945 9.916741 7.073833 6.352126 6.299991 26 C 4.680985 11.037907 8.419014 7.300148 7.233296 27 C 6.059840 12.220752 9.434402 8.640537 8.562197 28 C 6.762568 12.395068 9.294631 9.128030 9.050386 29 C 6.314600 11.416007 8.100149 8.397856 8.332551 30 C 5.005571 10.144723 6.899641 7.013362 6.961934 31 C 8.186605 13.710822 10.538179 10.552611 10.467059 32 H 8.270179 5.220577 5.230756 5.577556 6.061320 33 H 5.013900 5.608290 5.499991 2.672530 3.345711 34 H 4.800345 2.563509 4.533856 2.423682 2.013210 35 H 8.154784 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148844 2.206637 3.379738 3.643065 37 H 2.425683 9.310178 7.683285 5.211548 5.106596 38 H 4.390885 11.097878 8.794787 7.143267 7.079987 39 H 6.749138 13.104904 10.456796 9.427219 9.342823 40 H 7.151169 11.748441 8.241798 9.030921 8.967417 41 H 4.957318 9.427951 5.969331 6.580664 6.544790 42 H 4.886920 6.202545 2.363209 3.300534 4.066585 43 H 3.892412 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018747 0.000000 10 N 15.533247 14.293503 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940447 15.451619 12 C 1.319613 2.207911 1.346993 6.781391 14.322421 13 C 3.587108 2.425899 1.438342 4.670013 12.104029 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674783 12.092179 16 C 4.063117 3.654112 3.396053 5.639381 12.994760 17 C 4.651362 4.202181 4.342065 6.715093 13.843467 18 C 5.368926 4.391389 4.830891 6.964679 13.835119 19 C 5.450711 3.949011 4.421192 6.221380 13.019769 20 C 4.915586 3.296838 3.456065 5.081237 12.160581 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458821 7.945142 6.817076 2.307937 7.765405 24 C 8.842586 7.973420 6.993912 1.340788 6.855671 25 C 10.263058 9.273007 8.353911 2.435302 5.386328 26 C 11.262438 10.426691 9.422536 3.711794 4.830815 27 C 12.581648 11.646704 10.692009 4.854124 3.507174 28 C 12.984120 11.836052 11.005009 5.055697 2.592704 29 C 12.135183 10.839561 10.111968 4.215281 3.509944 30 C 10.764615 9.521958 8.762914 2.831117 4.832038 31 C 14.388000 13.184840 12.386695 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336722 33 H 2.151163 3.232863 2.131864 6.597394 14.053037 34 H 3.898482 4.056437 3.536954 5.833459 13.212361 35 H 6.161024 5.274991 5.830964 7.906720 14.545897 36 H 6.191656 4.684784 4.159935 2.551961 9.716440 37 H 9.197735 8.855379 7.672369 3.343985 7.697710 38 H 11.109103 10.477012 9.380195 4.067023 5.632039 39 H 13.383721 12.546743 11.541508 5.818148 3.486450 40 H 12.633588 11.194117 10.576605 4.857570 3.490832 41 H 10.165401 8.786443 8.136828 2.471238 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942301 43 H 4.007749 3.240815 2.081294 4.604670 11.872320 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241888 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658282 3.533854 2.559416 1.397250 17 C 4.369632 4.596448 4.665966 3.833813 2.400972 18 C 4.742284 5.375306 5.054676 4.364681 2.801239 19 C 4.651594 5.278467 4.389609 3.848757 2.409382 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502078 3.565236 2.562794 3.642659 23 C 8.796494 7.193068 5.617188 4.730110 5.881601 24 C 8.970545 7.606007 5.668893 4.785320 5.794919 25 C 10.326594 9.031668 6.987860 6.152008 7.068647 26 C 11.434192 9.995086 8.077309 7.282129 8.289208 27 C 12.697274 11.320833 9.319088 8.542872 9.484406 28 C 12.957617 11.764516 9.603925 8.828162 9.624666 29 C 11.998298 10.965619 8.714053 7.929047 8.602734 30 C 10.657303 9.593662 7.375380 6.555655 7.269791 31 C 14.328653 13.173491 10.977355 10.222663 10.978297 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992167 34 H 4.196450 3.428351 3.760523 2.779420 2.176666 35 H 5.494871 6.313412 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681776 37 H 9.640931 7.926783 6.531046 5.679835 6.846641 38 H 11.406482 9.821363 8.092109 7.322860 8.433686 39 H 13.566682 12.104893 10.185224 9.430307 10.424324 40 H 12.390066 11.512392 9.189356 8.428312 8.968110 41 H 9.951850 9.053368 6.769318 5.947127 6.518601 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474064 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027764 4.295604 3.008715 22 C 4.545797 5.741988 6.165780 5.536148 4.317951 23 C 6.511504 7.738630 8.340033 7.860843 6.699017 24 C 6.618792 7.744162 8.118007 7.472113 6.341964 25 C 7.927733 8.971382 9.227993 8.517954 7.456452 26 C 9.074241 10.162834 10.509669 9.854530 8.774650 27 C 10.300186 11.329961 11.588309 10.888425 9.860391 28 C 10.515814 11.440406 11.532805 10.750861 9.808180 29 C 9.551866 10.403691 10.384216 9.545612 8.654244 30 C 8.219933 9.124600 9.172360 8.355414 7.401286 31 C 11.876905 12.756453 12.788692 11.985803 11.092172 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002934 5.097154 6.033868 5.987219 5.069924 34 H 1.083516 2.132588 3.401752 3.863088 3.400647 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904198 4.898647 3.934560 2.702865 37 H 7.373204 8.607116 9.286694 8.876026 7.729505 38 H 9.132998 10.292437 10.772445 10.196180 9.070986 39 H 11.197557 12.256462 12.573010 11.906949 10.862542 40 H 9.953292 10.702937 10.545682 9.652846 8.857246 41 H 7.525258 8.352809 8.289570 7.414319 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613217 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529135 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017359 4.726794 3.020260 2.506567 1.401971 27 C 7.216051 5.984801 4.403932 3.776174 2.422203 28 C 7.411035 6.328533 5.212081 4.262997 2.793625 29 C 6.470858 5.547500 4.963373 3.756133 2.422469 30 C 5.105435 4.162892 3.787023 2.477020 1.402691 31 C 8.790547 7.742589 6.616548 5.692885 4.223534 32 H 6.501454 7.733805 9.821227 9.944517 11.277495 33 H 4.635414 5.285581 6.666386 7.256884 8.706704 34 H 3.894499 4.639290 6.312100 6.646745 8.019774 35 H 6.067700 7.171105 9.302635 9.049695 10.103844 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847695 3.493984 1.082093 2.234591 2.934250 38 H 6.195702 4.838890 2.719188 2.743831 2.166940 39 H 8.151403 6.875376 5.063055 4.654782 3.407539 40 H 6.956499 6.192485 5.909176 4.626395 3.408206 41 H 4.477778 3.773646 4.057909 2.666283 2.149701 42 H 2.690727 3.866105 6.056703 5.867438 7.059315 43 H 2.820215 3.519234 5.223520 5.417532 6.738204 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420406 13.664150 13.870038 12.863064 11.538413 33 H 9.557438 10.913753 11.474712 10.784900 9.411534 34 H 9.054556 10.335256 10.688815 9.836341 8.484090 35 H 11.390165 12.426285 12.313272 11.139772 9.978583 36 H 6.241291 7.313422 7.305264 6.220379 4.923237 37 H 2.887667 4.217662 5.257624 5.292792 4.303297 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398026 2.148502 1.084675 42 H 8.225067 9.381013 9.523509 8.542072 7.259387 43 H 7.701646 8.964478 9.365191 8.597049 7.273629 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895948 4.163883 0.000000 34 H 12.076920 4.921631 3.519120 0.000000 35 H 13.528583 5.488200 6.994691 4.271828 0.000000 36 H 8.621901 6.661864 5.415044 4.527348 5.884894 37 H 6.589085 10.683056 7.294739 7.066503 10.235881 38 H 4.580394 12.427801 9.278493 8.987594 11.685085 39 H 2.670579 14.555066 11.632485 11.166627 13.417432 40 H 2.673299 13.200194 11.418768 10.337355 11.238902 41 H 4.597573 10.783643 8.981116 7.902387 9.074326 42 H 10.847438 4.590774 3.833081 4.505556 6.125109 43 H 10.742805 5.157643 2.779360 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589896 2.231013 0.000000 39 H 8.312693 4.667903 2.458134 0.000000 40 H 6.550925 6.316543 4.964169 4.306403 0.000000 41 H 4.122246 4.783352 4.303149 4.963180 2.484412 42 H 2.691286 7.031930 8.364458 10.294951 8.910082 43 H 3.393563 6.049976 7.616026 9.762983 9.160938 41 42 43 41 H 0.000000 42 H 6.560732 0.000000 43 H 6.801615 1.784663 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): 0.3397144 0.0578700 0.0550342 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 2815.7465426836 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017107495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 483. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 2320 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 483. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2694 2468. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 1 cycles NFock= 1 Conv=0.87D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000639 -0.000000069 -0.000000150 2 9 -0.000000691 -0.000000202 0.000000320 3 9 -0.000000766 0.000000364 0.000000087 4 8 0.000000186 0.000000242 -0.000000154 5 1 0.000000124 -0.000000019 -0.000000041 6 7 -0.000000399 0.000000885 -0.000000432 7 7 -0.000000738 0.000000810 -0.000000331 8 7 -0.000000357 0.000000772 -0.000000355 9 7 0.000000235 -0.000000056 -0.000000000 10 7 0.000000856 -0.000000991 0.000000346 11 6 -0.000000732 0.000000919 -0.000000349 12 6 -0.000000161 0.000000782 -0.000000418 13 6 -0.000000282 0.000000600 -0.000000314 14 6 -0.000000110 0.000000324 -0.000000199 15 6 -0.000000526 0.000000048 -0.000000007 16 6 -0.000000438 0.000000026 0.000000113 17 6 -0.000000682 0.000000057 0.000000264 18 6 -0.000000985 0.000000004 0.000000421 19 6 -0.000001226 -0.000000322 0.000000088 20 6 -0.000000933 0.000000197 0.000000001 21 6 -0.000000074 0.000000107 -0.000000127 22 6 0.000000178 -0.000000060 0.000000060 23 6 0.000000792 -0.000000278 -0.000000020 24 6 0.000000545 -0.000000332 0.000000027 25 6 0.000000610 -0.000000431 0.000000144 26 6 0.000000900 -0.000000525 0.000000083 27 6 0.000000968 -0.000000670 0.000000111 28 6 0.000000739 -0.000000725 0.000000254 29 6 0.000000450 -0.000000604 0.000000302 30 6 0.000000398 -0.000000453 0.000000194 31 6 0.000000775 -0.000000833 0.000000398 32 1 -0.000000965 0.000000980 -0.000000353 33 1 0.000000102 0.000000722 -0.000000446 34 1 -0.000000203 0.000000007 0.000000052 35 1 -0.000001234 -0.000000252 0.000000469 36 1 -0.000000337 0.000000146 0.000000031 37 1 0.000001079 -0.000000305 -0.000000069 38 1 0.000001151 -0.000000445 -0.000000032 39 1 0.000001250 -0.000000703 0.000000109 40 1 0.000000206 -0.000000674 0.000000377 41 1 0.000000110 -0.000000422 0.000000229 42 1 -0.000000456 0.000000676 -0.000000283 43 1 0.000000002 0.000000702 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001250 RMS 0.000000518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000075 Search for a local minimum. Step number 104 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 5.74D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 --- 0.00001 0.00436 0.00572 0.00671 0.01077 Eigenvalues --- 0.01291 0.01408 0.01570 0.01634 0.01796 Eigenvalues --- 0.01832 0.01884 0.02020 0.02048 0.02062 Eigenvalues --- 0.02066 0.02098 0.02124 0.02131 0.02167 Eigenvalues --- 0.02167 0.02193 0.02198 0.02231 0.02328 Eigenvalues --- 0.02373 0.02433 0.02460 0.02513 0.02586 Eigenvalues --- 0.02889 0.04019 0.04766 0.05448 0.05563 Eigenvalues --- 0.05758 0.06175 0.06543 0.07307 0.07544 Eigenvalues --- 0.08209 0.08336 0.09447 0.12794 0.13142 Eigenvalues --- 0.15158 0.15823 0.15841 0.15922 0.15984 Eigenvalues --- 0.16006 0.16008 0.16019 0.16105 0.16202 Eigenvalues --- 0.16282 0.16489 0.19671 0.21394 0.22027 Eigenvalues --- 0.22980 0.22998 0.23477 0.23783 0.23919 Eigenvalues --- 0.24072 0.24581 0.24763 0.24940 0.25057 Eigenvalues --- 0.25185 0.25532 0.25870 0.26030 0.26670 Eigenvalues --- 0.27096 0.31006 0.32584 0.33668 0.34334 Eigenvalues --- 0.34451 0.34905 0.35091 0.35264 0.35299 Eigenvalues --- 0.35319 0.35388 0.35430 0.35643 0.35822 Eigenvalues --- 0.35997 0.36031 0.36589 0.39089 0.40136 Eigenvalues --- 0.41124 0.41237 0.41753 0.42175 0.42355 Eigenvalues --- 0.43691 0.44580 0.44966 0.45482 0.45876 Eigenvalues --- 0.46460 0.46643 0.46912 0.48161 0.49128 Eigenvalues --- 0.50336 0.51415 0.51957 0.52240 0.53530 Eigenvalues --- 0.54018 0.54131 0.56386 0.56737 0.60016 Eigenvalues --- 0.65587 0.69296 1.27026 Eigenvalue 1 is 1.32D-05 Eigenvector: D82 D81 D80 D79 D49 1 0.50300 0.50241 0.46610 0.46551 -0.06958 D47 D45 D71 D84 D86 1 -0.06244 -0.05194 0.05048 0.04906 0.04848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.39238724D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09851 0.90149 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 -0.00000 0.00000 0.00000 3.36147 R2 3.19469 0.00000 -0.00000 0.00000 0.00000 3.19469 R3 2.54593 -0.00000 0.00000 -0.00000 -0.00000 2.54593 R4 2.58796 0.00000 0.00000 -0.00000 -0.00000 2.58796 R5 1.82706 0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 -0.00000 0.00000 0.00000 2.66789 R7 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R8 2.49371 0.00000 0.00000 -0.00000 -0.00000 2.49371 R9 2.55394 -0.00000 -0.00000 0.00000 0.00000 2.55394 R10 2.49466 -0.00000 -0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R12 2.71807 -0.00000 0.00000 -0.00000 -0.00000 2.71807 R13 2.53339 0.00000 -0.00000 -0.00000 -0.00000 2.53339 R14 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R15 2.19736 -0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04346 -0.00000 -0.00000 -0.00000 -0.00000 2.04346 R17 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 -0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 0.00000 0.00000 0.00000 2.95638 R22 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R25 2.62459 -0.00000 -0.00000 -0.00000 -0.00000 2.62459 R26 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 -0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 -0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 -0.00000 -0.00000 -0.00000 -0.00000 2.58315 R31 2.61539 0.00000 0.00000 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0.00000 0.07750 D59 3.13810 0.00000 -0.00000 0.00000 0.00000 3.13810 D60 -0.05677 -0.00000 -0.00000 -0.00000 -0.00000 -0.05677 D61 0.06503 -0.00000 0.00000 0.00000 0.00000 0.06503 D62 -3.12984 -0.00000 -0.00000 -0.00000 -0.00000 -3.12984 D63 -3.10546 -0.00000 -0.00000 0.00000 0.00000 -3.10546 D64 0.09118 -0.00000 0.00000 0.00000 0.00000 0.09118 D65 0.09010 0.00000 0.00000 0.00000 0.00000 0.09010 D66 -2.99644 0.00000 0.00000 0.00000 0.00000 -2.99644 D67 -0.03922 -0.00000 0.00000 -0.00000 -0.00000 -0.03922 D68 3.04468 -0.00000 -0.00000 -0.00000 -0.00000 3.04468 D69 3.04017 0.00000 -0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 -0.00000 0.00000 0.00000 0.00000 -0.04410 D71 0.07166 -0.00000 0.00000 0.00000 0.00000 0.07166 D72 -3.13024 -0.00000 0.00000 0.00000 0.00000 -3.13024 D73 -3.07123 -0.00000 -0.00000 0.00000 -0.00000 -3.07123 D74 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D75 0.00763 0.00000 -0.00000 -0.00000 -0.00000 0.00763 D76 3.13342 0.00000 0.00000 -0.00000 0.00000 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-0.01041 D95 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D97 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D98 -0.00428 0.00000 0.00000 -0.00000 0.00000 -0.00428 D99 0.00220 0.00000 -0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D104 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 0.00000 0.00000 -3.13859 D106 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.598151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184296 5.327270 7.763833 2 9 0 -0.091048 7.405847 1.286571 3 9 0 2.995538 10.136960 4.854866 4 8 0 2.694555 5.903337 5.077580 5 1 0 1.744051 5.734023 5.026044 6 7 0 4.827405 6.201753 1.542021 7 7 0 4.811178 8.212071 2.581782 8 7 0 4.680980 7.209801 3.479011 9 7 0 1.876912 7.709043 8.781206 10 7 0 -0.081251 9.166749 15.977936 11 6 0 4.898788 7.555539 1.439856 12 6 0 4.681041 6.023330 2.841298 13 6 0 4.408459 7.491506 4.862919 14 6 0 2.904470 7.296051 5.174689 15 6 0 2.055713 8.087002 4.125159 16 6 0 1.302612 7.385015 3.180510 17 6 0 0.628567 8.093669 2.194388 18 6 0 0.631419 9.492790 2.165034 19 6 0 1.414028 10.162239 3.082686 20 6 0 2.129850 9.476742 4.024081 21 6 0 2.547318 7.824946 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759426 5.486596 9.392354 24 6 0 1.643066 6.831174 9.767296 25 6 0 1.278259 7.310260 11.107853 26 6 0 1.209677 6.440074 12.204937 27 6 0 0.859439 6.913501 13.460349 28 6 0 0.573987 8.275061 13.633225 29 6 0 0.643997 9.155322 12.543757 30 6 0 0.994658 8.671405 11.293318 31 6 0 0.212725 8.767197 14.926257 32 1 0 5.026486 8.072735 0.498832 33 1 0 4.572971 5.083881 3.362220 34 1 0 1.278174 6.302158 3.151692 35 1 0 -0.021731 10.001321 1.456124 36 1 0 2.557256 8.902120 6.630346 37 1 0 1.596423 4.609768 10.005158 38 1 0 1.441235 5.386069 12.090989 39 1 0 0.809312 6.238523 14.308289 40 1 0 0.422326 10.208177 12.684344 41 1 0 1.051752 9.341836 10.442564 42 1 0 4.706672 8.519531 5.056606 43 1 0 4.980619 6.812662 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173047 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460452 4.139841 4.675924 7 N 6.486620 5.134139 3.488360 4.004917 4.639225 8 N 5.304438 5.255234 3.647184 2.864989 3.632738 9 N 2.608136 7.754634 4.749974 4.200709 4.244949 10 N 9.345897 14.796523 11.581478 11.712075 11.621500 11 C 7.233694 4.994433 4.684910 4.563053 5.111852 12 C 5.563235 5.205897 4.880300 2.993574 3.671883 13 C 4.248073 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100836 2.351538 3.639048 2.780602 2.515281 17 C 6.410302 1.347248 4.105573 4.168772 3.851040 18 C 7.149093 2.376759 3.638572 5.061979 4.853005 19 C 6.773727 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683533 22 C 1.778811 6.748296 4.190139 2.862826 2.974285 23 C 1.690555 8.532965 6.613823 4.434569 4.373341 24 C 2.562912 8.675258 6.073662 4.894889 4.867587 25 C 3.991945 9.916739 7.073834 6.352127 6.299991 26 C 4.680985 11.037904 8.419015 7.300148 7.233296 27 C 6.059841 12.220749 9.434403 8.640538 8.562196 28 C 6.762568 12.395066 9.294631 9.128030 9.050386 29 C 6.314600 11.416006 8.100148 8.397856 8.332551 30 C 5.005571 10.144722 6.899640 7.013362 6.961934 31 C 8.186605 13.710821 10.538179 10.552611 10.467059 32 H 8.270179 5.220576 5.230755 5.577555 6.061320 33 H 5.013901 5.608291 5.499991 2.672530 3.345711 34 H 4.800344 2.563509 4.533856 2.423682 2.013210 35 H 8.154784 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148844 2.206638 3.379738 3.643065 37 H 2.425683 9.310176 7.683286 5.211548 5.106595 38 H 4.390885 11.097876 8.794788 7.143268 7.079986 39 H 6.749138 13.104901 10.456797 9.427220 9.342822 40 H 7.151169 11.748440 8.241797 9.030921 8.967417 41 H 4.957318 9.427951 5.969330 6.580664 6.544790 42 H 4.886920 6.202546 2.363209 3.300534 4.066585 43 H 3.892413 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293503 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451619 12 C 1.319613 2.207911 1.346993 6.781391 14.322422 13 C 3.587108 2.425899 1.438342 4.670014 12.104030 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674783 12.092179 16 C 4.063117 3.654112 3.396053 5.639380 12.994759 17 C 4.651362 4.202181 4.342065 6.715093 13.843465 18 C 5.368926 4.391389 4.830892 6.964678 13.835117 19 C 5.450710 3.949011 4.421192 6.221380 13.019767 20 C 4.915586 3.296838 3.456065 5.081237 12.160580 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817077 2.307937 7.765405 24 C 8.842587 7.973420 6.993913 1.340788 6.855671 25 C 10.263059 9.273007 8.353911 2.435302 5.386328 26 C 11.262440 10.426692 9.422538 3.711795 4.830815 27 C 12.581649 11.646706 10.692010 4.854124 3.507174 28 C 12.984120 11.836053 11.005009 5.055697 2.592704 29 C 12.135183 10.839560 10.111968 4.215280 3.509943 30 C 10.764615 9.521958 8.762914 2.831116 4.832038 31 C 14.388000 13.184840 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336722 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898482 4.056437 3.536954 5.833458 13.212360 35 H 6.161024 5.274990 5.830964 7.906719 14.545895 36 H 6.191656 4.684784 4.159935 2.551961 9.716440 37 H 9.197736 8.855380 7.672370 3.343985 7.697710 38 H 11.109105 10.477014 9.380198 4.067024 5.632039 39 H 13.383723 12.546744 11.541510 5.818148 3.486450 40 H 12.633587 11.194116 10.576604 4.857569 3.490832 41 H 10.165400 8.786441 8.136827 2.471238 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942301 43 H 4.007749 3.240816 2.081294 4.604671 11.872321 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369632 4.596449 4.665967 3.833813 2.400972 18 C 4.742283 5.375306 5.054676 4.364681 2.801239 19 C 4.651593 5.278466 4.389609 3.848757 2.409381 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502078 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617189 4.730111 5.881601 24 C 8.970545 7.606007 5.668893 4.785320 5.794919 25 C 10.326594 9.031669 6.987861 6.152008 7.068647 26 C 11.434193 9.995088 8.077311 7.282130 8.289207 27 C 12.697275 11.320834 9.319090 8.542872 9.484405 28 C 12.957617 11.764517 9.603926 8.828162 9.624665 29 C 11.998298 10.965619 8.714053 7.929047 8.602734 30 C 10.657302 9.593662 7.375380 6.555654 7.269791 31 C 14.328653 13.173491 10.977356 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428351 3.760523 2.779420 2.176666 35 H 5.494871 6.313412 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926784 6.531047 5.679835 6.846640 38 H 11.406484 9.821365 8.092112 7.322861 8.433686 39 H 13.566683 12.104894 10.185227 9.430308 10.424323 40 H 12.390064 11.512391 9.189355 8.428312 8.968109 41 H 9.951848 9.053368 6.769317 5.947127 6.518600 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511503 7.738629 8.340032 7.860843 6.699017 24 C 6.618791 7.744161 8.118006 7.472113 6.341964 25 C 7.927732 8.971381 9.227992 8.517953 7.456451 26 C 9.074240 10.162832 10.509668 9.854529 8.774649 27 C 10.300185 11.329959 11.588308 10.888424 9.860390 28 C 10.515813 11.440405 11.532804 10.750859 9.808179 29 C 9.551866 10.403690 10.384215 9.545611 8.654244 30 C 8.219932 9.124600 9.172360 8.355414 7.401286 31 C 11.876904 12.756451 12.788691 11.985802 11.092171 32 H 4.640214 4.713495 4.910131 4.908378 4.773795 33 H 4.002935 5.097154 6.033868 5.987218 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904198 4.898647 3.934560 2.702865 37 H 7.373204 8.607115 9.286694 8.876025 7.729505 38 H 9.132996 10.292435 10.772443 10.196179 9.070986 39 H 11.197555 12.256460 12.573008 11.906947 10.862541 40 H 9.953291 10.702937 10.545681 9.652846 8.857245 41 H 7.525258 8.352809 8.289570 7.414318 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613218 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017359 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212081 4.262997 2.793625 29 C 6.470858 5.547500 4.963373 3.756133 2.422469 30 C 5.105434 4.162892 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944517 11.277495 33 H 4.635415 5.285581 6.666387 7.256885 8.706705 34 H 3.894499 4.639289 6.312099 6.646745 8.019773 35 H 6.067700 7.171104 9.302634 9.049694 10.103843 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234591 2.934250 38 H 6.195703 4.838890 2.719188 2.743831 2.166940 39 H 8.151404 6.875377 5.063056 4.654782 3.407539 40 H 6.956498 6.192485 5.909177 4.626395 3.408206 41 H 4.477778 3.773646 4.057909 2.666283 2.149701 42 H 2.690727 3.866105 6.056704 5.867439 7.059316 43 H 2.820215 3.519235 5.223521 5.417533 6.738205 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420407 13.664151 13.870038 12.863064 11.538413 33 H 9.557440 10.913754 11.474713 10.784900 9.411534 34 H 9.054554 10.335254 10.688814 9.836341 8.484090 35 H 11.390163 12.426283 12.313270 11.139771 9.978582 36 H 6.241291 7.313422 7.305264 6.220378 4.923236 37 H 2.887667 4.217662 5.257624 5.292793 4.303298 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878250 3.398026 2.148502 1.084675 42 H 8.225069 9.381015 9.523510 8.542072 7.259387 43 H 7.701649 8.964480 9.365192 8.597049 7.273629 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076919 4.921631 3.519120 0.000000 35 H 13.528581 5.488200 6.994691 4.271828 0.000000 36 H 8.621901 6.661864 5.415044 4.527348 5.884894 37 H 6.589085 10.683056 7.294741 7.066502 10.235880 38 H 4.580394 12.427803 9.278496 8.987593 11.685083 39 H 2.670579 14.555067 11.632487 11.166625 13.417429 40 H 2.673299 13.200193 11.418768 10.337355 11.238901 41 H 4.597573 10.783642 8.981116 7.902387 9.074325 42 H 10.847438 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589897 2.231012 0.000000 39 H 8.312694 4.667903 2.458134 0.000000 40 H 6.550925 6.316544 4.964169 4.306403 0.000000 41 H 4.122245 4.783352 4.303149 4.963180 2.484412 42 H 2.691286 7.031931 8.364461 10.294953 8.910081 43 H 3.393563 6.049977 7.616030 9.762986 9.160937 41 42 43 41 H 0.000000 42 H 6.560730 0.000000 43 H 6.801614 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465376439 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017057109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2141 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2773 94. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000000038 -0.000000109 2 9 -0.000000711 -0.000000227 0.000000279 3 9 -0.000000798 0.000000335 0.000000074 4 8 0.000000145 0.000000232 -0.000000158 5 1 0.000000160 -0.000000006 -0.000000044 6 7 -0.000000393 0.000000882 -0.000000438 7 7 -0.000000712 0.000000819 -0.000000315 8 7 -0.000000375 0.000000759 -0.000000368 9 7 0.000000226 -0.000000134 0.000000027 10 7 0.000000850 -0.000000988 0.000000368 11 6 -0.000000719 0.000000905 -0.000000355 12 6 -0.000000185 0.000000789 -0.000000408 13 6 -0.000000265 0.000000606 -0.000000291 14 6 -0.000000155 0.000000292 -0.000000136 15 6 -0.000000481 0.000000058 0.000000045 16 6 -0.000000437 0.000000007 0.000000117 17 6 -0.000000721 -0.000000042 0.000000253 18 6 -0.000001045 -0.000000091 0.000000318 19 6 -0.000001132 -0.000000000 0.000000182 20 6 -0.000000864 0.000000114 0.000000064 21 6 -0.000000102 0.000000098 -0.000000054 22 6 0.000000196 -0.000000043 -0.000000002 23 6 0.000000809 -0.000000242 -0.000000070 24 6 0.000000554 -0.000000280 0.000000015 25 6 0.000000619 -0.000000423 0.000000120 26 6 0.000000970 -0.000000507 0.000000077 27 6 0.000001025 -0.000000624 0.000000135 28 6 0.000000735 -0.000000716 0.000000261 29 6 0.000000386 -0.000000640 0.000000301 30 6 0.000000331 -0.000000478 0.000000193 31 6 0.000000795 -0.000000856 0.000000327 32 1 -0.000000960 0.000000983 -0.000000356 33 1 0.000000095 0.000000729 -0.000000450 34 1 -0.000000210 0.000000000 0.000000051 35 1 -0.000001263 -0.000000220 0.000000427 36 1 -0.000000335 0.000000108 0.000000022 37 1 0.000001087 -0.000000286 -0.000000081 38 1 0.000001187 -0.000000432 -0.000000024 39 1 0.000001289 -0.000000696 0.000000107 40 1 0.000000173 -0.000000693 0.000000364 41 1 0.000000073 -0.000000437 0.000000235 42 1 -0.000000454 0.000000672 -0.000000288 43 1 -0.000000009 0.000000713 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000010 Search for a local minimum. Step number 105 out of a maximum of 236 All quantities 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= 2.41D-11 DEPred=-3.60D-12 R=-6.70D+00 Trust test=-6.70D+00 RLast= 5.50D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -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 --- 0.00003 0.00249 0.00575 0.00634 0.01049 Eigenvalues --- 0.01107 0.01318 0.01453 0.01584 0.01757 Eigenvalues --- 0.01796 0.01832 0.01895 0.02020 0.02058 Eigenvalues --- 0.02062 0.02108 0.02123 0.02131 0.02155 Eigenvalues --- 0.02168 0.02169 0.02197 0.02203 0.02294 Eigenvalues --- 0.02351 0.02398 0.02451 0.02459 0.02543 Eigenvalues --- 0.02618 0.03980 0.04710 0.05382 0.05476 Eigenvalues --- 0.05707 0.05786 0.06591 0.07207 0.07353 Eigenvalues --- 0.08123 0.08343 0.09133 0.12415 0.13302 Eigenvalues --- 0.14182 0.15488 0.15839 0.15878 0.15973 Eigenvalues --- 0.16000 0.16008 0.16011 0.16020 0.16139 Eigenvalues --- 0.16292 0.16477 0.19298 0.20622 0.22035 Eigenvalues --- 0.22936 0.23035 0.23069 0.23513 0.23782 Eigenvalues --- 0.23960 0.24226 0.24674 0.24898 0.24965 Eigenvalues --- 0.25067 0.25362 0.25801 0.25944 0.26076 Eigenvalues --- 0.27110 0.30513 0.32408 0.33442 0.34371 Eigenvalues --- 0.34422 0.34895 0.35007 0.35266 0.35276 Eigenvalues --- 0.35317 0.35378 0.35393 0.35540 0.35693 Eigenvalues --- 0.35852 0.36009 0.36063 0.36791 0.40149 Eigenvalues --- 0.40412 0.41183 0.41610 0.42162 0.42355 Eigenvalues --- 0.42670 0.43887 0.44819 0.44978 0.45492 Eigenvalues --- 0.45915 0.46523 0.46684 0.46930 0.48638 Eigenvalues --- 0.49346 0.51352 0.51891 0.52242 0.53042 Eigenvalues --- 0.54009 0.54109 0.54756 0.56513 0.57568 Eigenvalues --- 0.60292 0.66810 1.26200 Eigenvalue 1 is 2.51D-05 Eigenvector: D81 D82 D79 D80 D77 1 -0.51019 -0.50537 -0.47579 -0.47097 -0.05612 D86 D84 D7 D4 D93 1 -0.05517 -0.05034 0.04916 0.04753 0.03991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-6.73721131D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97265 0.02735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 0.00000 -0.00000 0.00000 0.00000 3.36147 R2 3.19469 -0.00000 -0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 0.00000 -0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 -0.00000 0.00000 0.00000 2.66789 R7 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 -0.00000 -0.00000 -0.00000 -0.00000 2.55394 R10 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R11 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 0.00000 -0.00000 0.00000 0.00000 2.53372 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R18 2.92596 -0.00000 0.00000 -0.00000 -0.00000 2.92596 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R21 2.95638 -0.00000 -0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R24 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R27 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R28 2.60667 -0.00000 0.00000 -0.00000 -0.00000 2.60667 R29 2.05951 -0.00000 0.00000 -0.00000 -0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 0.00000 -0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 0.00000 -0.00000 0.00000 0.00000 2.04962 R33 2.64697 0.00000 -0.00000 0.00000 0.00000 2.64697 R34 2.04486 -0.00000 -0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 0.00000 -0.00000 0.00000 0.00000 2.77713 R36 2.64934 0.00000 -0.00000 0.00000 0.00000 2.64934 R37 2.65070 0.00000 -0.00000 0.00000 0.00000 2.65070 R38 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05025 -0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65013 0.00000 0.00000 0.00000 0.00000 2.65013 R43 2.70214 -0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 0.00000 -0.00000 0.00000 0.00000 2.61898 R45 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 0.00000 -0.00000 0.00000 0.00000 2.04974 A1 1.55106 0.00000 -0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 0.00000 -0.00000 0.00000 0.00000 1.89927 A3 1.78693 -0.00000 -0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 0.00000 -0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A6 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A7 2.24983 -0.00000 -0.00000 0.00000 0.00000 2.24983 A8 1.95651 -0.00000 -0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 -0.00000 -0.00000 0.00000 0.00000 2.12085 A12 1.92522 0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 -0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 -0.00000 -0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 0.00000 -0.00000 0.00000 0.00000 1.93163 A16 1.88018 -0.00000 -0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 -0.00000 -0.00000 0.00000 0.00000 1.91777 A18 1.92809 0.00000 -0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 -0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90507 0.00000 -0.00000 0.00000 0.00000 1.90507 A25 1.95144 -0.00000 -0.00000 -0.00000 -0.00000 1.95144 A26 1.86713 -0.00000 0.00000 0.00000 0.00000 1.86713 A27 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A28 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A29 2.07149 -0.00000 -0.00000 -0.00000 -0.00000 2.07149 A30 2.07746 -0.00000 -0.00000 0.00000 0.00000 2.07746 A31 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A32 2.07156 -0.00000 0.00000 0.00000 0.00000 2.07156 A33 2.06822 -0.00000 -0.00000 -0.00000 -0.00000 2.06822 A34 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A35 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A37 2.07023 0.00000 -0.00000 0.00000 0.00000 2.07023 A38 2.14873 0.00000 -0.00000 0.00000 0.00000 2.14873 A39 2.10817 0.00000 -0.00000 -0.00000 -0.00000 2.10817 A40 2.05984 -0.00000 -0.00000 -0.00000 -0.00000 2.05984 A41 2.10255 0.00000 -0.00000 -0.00000 -0.00000 2.10255 A42 2.11943 -0.00000 0.00000 0.00000 0.00000 2.11943 A43 2.22333 0.00000 -0.00000 0.00000 0.00000 2.22333 A44 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A45 2.01210 -0.00000 0.00000 -0.00000 -0.00000 2.01210 A46 1.96708 0.00000 0.00000 0.00000 0.00000 1.96708 A47 2.19504 0.00000 -0.00000 -0.00000 -0.00000 2.19504 A48 2.11970 -0.00000 -0.00000 -0.00000 -0.00000 2.11970 A49 1.94895 -0.00000 0.00000 0.00000 0.00000 1.94895 A50 2.10252 0.00000 0.00000 0.00000 0.00000 2.10252 A51 2.23157 -0.00000 -0.00000 -0.00000 -0.00000 2.23157 A52 2.00110 0.00000 -0.00000 0.00000 0.00000 2.00110 A53 2.09524 -0.00000 0.00000 -0.00000 -0.00000 2.09524 A54 2.18674 -0.00000 -0.00000 0.00000 0.00000 2.18674 A55 2.12189 -0.00000 -0.00000 -0.00000 -0.00000 2.12189 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10471 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A59 2.10629 -0.00000 -0.00000 -0.00000 -0.00000 2.10629 A60 2.07211 0.00000 0.00000 0.00000 0.00000 2.07211 A61 2.08825 0.00000 -0.00000 0.00000 0.00000 2.08825 A62 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A63 2.09261 0.00000 -0.00000 0.00000 0.00000 2.09261 A64 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A65 2.09121 0.00000 -0.00000 0.00000 0.00000 2.09121 A66 2.09333 0.00000 -0.00000 0.00000 0.00000 2.09333 A67 2.08793 0.00000 -0.00000 0.00000 0.00000 2.08793 A68 2.09231 0.00000 -0.00000 0.00000 0.00000 2.09231 A69 2.10295 -0.00000 0.00000 -0.00000 -0.00000 2.10295 A70 2.10515 -0.00000 -0.00000 -0.00000 -0.00000 2.10515 A71 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A72 2.10038 0.00000 -0.00000 0.00000 0.00000 2.10038 A73 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 A74 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D1 -0.00679 -0.00000 -0.00000 -0.00000 -0.00000 -0.00679 D2 3.07904 -0.00000 -0.00000 -0.00000 -0.00000 3.07904 D3 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12417 0.00000 -0.00000 0.00000 0.00000 3.12417 D5 -2.87971 -0.00000 0.00000 -0.00000 -0.00000 -2.87971 D6 -0.81821 0.00000 0.00000 -0.00000 -0.00000 -0.81821 D7 1.28149 0.00000 0.00000 0.00000 0.00000 1.28149 D8 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.01167 -0.00000 -0.00000 -0.00000 -0.00000 -0.01167 D11 3.12936 0.00000 -0.00000 -0.00000 -0.00000 3.12936 D12 -0.01234 -0.00000 0.00000 0.00000 0.00000 -0.01234 D13 -3.02420 -0.00000 -0.00000 -0.00000 -0.00000 -3.02420 D14 0.00522 -0.00000 -0.00000 -0.00000 -0.00000 0.00522 D15 -3.12786 0.00000 -0.00000 -0.00000 -0.00000 -3.12786 D16 0.01593 0.00000 -0.00000 -0.00000 -0.00000 0.01593 D17 -3.12512 -0.00000 0.00000 0.00000 0.00000 -3.12512 D18 3.01421 0.00000 0.00000 0.00000 0.00000 3.01421 D19 -0.12685 0.00000 0.00000 0.00000 0.00000 -0.12685 D20 1.74610 0.00000 0.00000 0.00000 0.00000 1.74610 D21 -0.36344 0.00000 0.00000 0.00000 0.00000 -0.36344 D22 -2.45194 0.00000 0.00000 0.00000 0.00000 -2.45194 D23 -1.23844 0.00000 0.00000 0.00000 0.00000 -1.23844 D24 2.93520 -0.00000 0.00000 0.00000 0.00000 2.93520 D25 0.84670 0.00000 0.00000 0.00000 0.00000 0.84670 D26 0.01234 0.00000 0.00000 0.00000 0.00000 0.01234 D27 -3.07621 0.00000 0.00000 0.00000 0.00000 -3.07621 D28 -0.01292 -0.00000 -0.00000 -0.00000 -0.00000 -0.01292 D29 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D30 1.20772 -0.00000 -0.00000 -0.00000 -0.00000 1.20772 D31 -0.88532 -0.00000 -0.00000 0.00000 0.00000 -0.88532 D32 -2.94760 -0.00000 -0.00000 -0.00000 -0.00000 -2.94760 D33 -2.99460 0.00000 -0.00000 -0.00000 -0.00000 -2.99460 D34 1.19554 0.00000 -0.00000 0.00000 0.00000 1.19554 D35 -0.86674 -0.00000 -0.00000 -0.00000 -0.00000 -0.86674 D36 -0.89469 0.00000 -0.00000 -0.00000 -0.00000 -0.89469 D37 -2.98774 0.00000 -0.00000 0.00000 0.00000 -2.98774 D38 1.23317 -0.00000 -0.00000 -0.00000 -0.00000 1.23317 D39 -0.08496 -0.00000 -0.00000 -0.00000 -0.00000 -0.08496 D40 -3.11752 -0.00000 -0.00000 -0.00000 -0.00000 -3.11752 D41 1.93042 -0.00000 -0.00000 -0.00000 -0.00000 1.93042 D42 -1.10213 -0.00000 -0.00000 -0.00000 -0.00000 -1.10213 D43 -2.23834 -0.00000 -0.00000 -0.00000 -0.00000 -2.23834 D44 1.01229 -0.00000 -0.00000 -0.00000 -0.00000 1.01229 D45 0.13009 0.00000 0.00000 0.00000 0.00000 0.13009 D46 -3.01019 0.00000 0.00000 0.00000 0.00000 -3.01019 D47 -1.92022 0.00000 0.00000 0.00000 0.00000 -1.92022 D48 1.22269 0.00000 0.00000 0.00000 0.00000 1.22269 D49 2.27818 0.00000 0.00000 0.00000 0.00000 2.27818 D50 -0.86210 -0.00000 0.00000 0.00000 0.00000 -0.86210 D51 -3.06242 0.00000 -0.00000 0.00000 0.00000 -3.06242 D52 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D53 -0.02674 0.00000 -0.00000 -0.00000 -0.00000 -0.02674 D54 3.04385 0.00000 0.00000 0.00000 0.00000 3.04385 D55 0.02525 -0.00000 -0.00000 0.00000 0.00000 0.02525 D56 3.11088 -0.00000 0.00000 0.00000 0.00000 3.11088 D57 -3.00813 -0.00000 -0.00000 0.00000 0.00000 -3.00813 D58 0.07750 -0.00000 -0.00000 0.00000 0.00000 0.07750 D59 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D60 -0.05677 -0.00000 0.00000 0.00000 0.00000 -0.05677 D61 0.06503 -0.00000 -0.00000 -0.00000 -0.00000 0.06503 D62 -3.12984 -0.00000 0.00000 -0.00000 -0.00000 -3.12984 D63 -3.10546 0.00000 -0.00000 0.00000 0.00000 -3.10546 D64 0.09118 0.00000 -0.00000 0.00000 0.00000 0.09118 D65 0.09010 -0.00000 -0.00000 -0.00000 -0.00000 0.09010 D66 -2.99644 0.00000 -0.00000 -0.00000 -0.00000 -2.99644 D67 -0.03922 0.00000 0.00000 0.00000 0.00000 -0.03922 D68 3.04468 -0.00000 0.00000 0.00000 0.00000 3.04468 D69 3.04017 -0.00000 0.00000 -0.00000 -0.00000 3.04017 D70 -0.04410 0.00000 -0.00000 -0.00000 -0.00000 -0.04410 D71 0.07166 0.00000 -0.00000 -0.00000 -0.00000 0.07166 D72 -3.13024 -0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D73 -3.07123 0.00000 0.00000 -0.00000 -0.00000 -3.07123 D74 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D75 0.00763 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13342 0.00000 -0.00000 0.00000 0.00000 3.13342 D77 -3.11538 -0.00000 0.00000 -0.00000 -0.00000 -3.11538 D78 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D79 -2.98341 0.00000 0.00000 0.00000 0.00000 -2.98341 D80 0.15599 0.00000 0.00000 0.00000 0.00000 0.15599 D81 0.17477 0.00000 0.00000 -0.00000 0.00000 0.17478 D82 -2.96900 0.00000 0.00000 -0.00000 -0.00000 -2.96900 D83 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D84 0.01647 -0.00000 0.00000 -0.00000 -0.00000 0.01647 D85 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12294 -0.00000 0.00000 -0.00000 -0.00000 -3.12294 D87 3.13859 0.00000 -0.00000 0.00000 0.00000 3.13859 D88 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D89 -0.00513 -0.00000 -0.00000 0.00000 0.00000 -0.00513 D90 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D91 -0.00203 0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 0.00000 -0.00000 -0.00000 -0.00000 -3.13909 D93 3.12665 0.00000 -0.00000 0.00000 0.00000 3.12665 D94 -0.01041 -0.00000 -0.00000 0.00000 -0.00000 -0.01041 D95 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D96 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D97 3.13523 0.00000 -0.00000 0.00000 0.00000 3.13523 D98 -0.00428 0.00000 -0.00000 0.00000 0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D106 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 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=-6.569180D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7788 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6906 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3472 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3695 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9668 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4118 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3196 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3201 -DE/DX = 0.0 ! ! R11 R(8,12) 1.347 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4383 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3406 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3408 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1628 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5483 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5645 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4745 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3973 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3954 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3889 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3994 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3794 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0898 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3669 -DE/DX = 0.0 ! ! R31 R(21,22) 1.384 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0846 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4007 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0821 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4696 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4027 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3867 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0851 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4019 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0849 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4024 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3859 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0851 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0847 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8693 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.82 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3834 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2304 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.811 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.7815 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.9056 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0996 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2612 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2208 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.516 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3069 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1439 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5492 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6741 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7262 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8801 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4714 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2279 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8623 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7799 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.835 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.3237 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.1523 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.8092 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9785 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4698 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.5542 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.6879 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0295 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.1568 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6917 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.5002 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.8268 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.6028 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.1912 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.6154 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1132 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.7892 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.0202 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.4672 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.4342 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.3873 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3279 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2848 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7054 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7667 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.4497 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.6664 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.4658 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8594 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.6545 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.0483 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2911 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5754 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1531 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2714 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5908 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6817 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7234 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6482 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4533 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.898 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2433 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8174 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9392 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6296 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8803 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.49 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6159 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0412 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3428 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9678 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9835 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3893 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.4158 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0225 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.002 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.9953 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.8802 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.4242 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2231 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7261 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6687 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.2989 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.707 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.2738 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2989 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2134 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9129 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.0565 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.7013 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.268 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.0442 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.8238 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.486 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9572 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1747 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.5126 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7073 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.2541 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.7402 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8863 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1975 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.7253 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.8849 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5779 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.4992 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.6604 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2621 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.185 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.6554 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8679 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.6205 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.605 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.1476 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.2472 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.0002 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.4534 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.4712 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.0206 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.0548 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.5301 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.3945 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.464 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.4676 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.532 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.3996 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.4467 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.2402 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.3533 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.4402 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.2525 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.7262 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3264 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9297 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.2242 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.1625 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.6836 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2472 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.4471 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.1889 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.5269 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.1056 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.3495 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9685 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5763 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4371 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5316 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.4979 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5965 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -170.9369 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 8.9378 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 10.0139 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -170.1114 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8108 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.9435 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.3146 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -178.931 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8282 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0596 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.2942 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.818 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.1163 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8564 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.1439 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.5962 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.1061 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9867 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.6355 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.2451 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.1263 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9692 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9933 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0887 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0757 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.962 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8282 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0581 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184296 5.327270 7.763833 2 9 0 -0.091048 7.405847 1.286571 3 9 0 2.995538 10.136960 4.854866 4 8 0 2.694555 5.903337 5.077580 5 1 0 1.744051 5.734023 5.026044 6 7 0 4.827405 6.201753 1.542021 7 7 0 4.811178 8.212071 2.581782 8 7 0 4.680980 7.209801 3.479011 9 7 0 1.876912 7.709043 8.781206 10 7 0 -0.081251 9.166749 15.977936 11 6 0 4.898788 7.555539 1.439856 12 6 0 4.681041 6.023330 2.841298 13 6 0 4.408459 7.491506 4.862919 14 6 0 2.904470 7.296051 5.174689 15 6 0 2.055713 8.087002 4.125159 16 6 0 1.302612 7.385015 3.180510 17 6 0 0.628567 8.093669 2.194388 18 6 0 0.631419 9.492790 2.165034 19 6 0 1.414028 10.162239 3.082686 20 6 0 2.129850 9.476742 4.024081 21 6 0 2.547318 7.824946 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759426 5.486596 9.392354 24 6 0 1.643066 6.831174 9.767296 25 6 0 1.278259 7.310260 11.107853 26 6 0 1.209677 6.440074 12.204937 27 6 0 0.859439 6.913501 13.460349 28 6 0 0.573987 8.275061 13.633225 29 6 0 0.643997 9.155322 12.543757 30 6 0 0.994658 8.671405 11.293318 31 6 0 0.212725 8.767197 14.926257 32 1 0 5.026486 8.072735 0.498832 33 1 0 4.572971 5.083881 3.362220 34 1 0 1.278174 6.302158 3.151692 35 1 0 -0.021731 10.001321 1.456124 36 1 0 2.557256 8.902120 6.630346 37 1 0 1.596423 4.609768 10.005158 38 1 0 1.441235 5.386069 12.090989 39 1 0 0.809312 6.238523 14.308289 40 1 0 0.422326 10.208177 12.684344 41 1 0 1.051752 9.341836 10.442564 42 1 0 4.706672 8.519531 5.056606 43 1 0 4.980619 6.812662 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173047 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460452 4.139841 4.675924 7 N 6.486620 5.134139 3.488360 4.004917 4.639225 8 N 5.304438 5.255234 3.647184 2.864989 3.632738 9 N 2.608136 7.754634 4.749974 4.200709 4.244949 10 N 9.345897 14.796523 11.581478 11.712075 11.621500 11 C 7.233694 4.994433 4.684910 4.563053 5.111852 12 C 5.563235 5.205897 4.880300 2.993574 3.671883 13 C 4.248073 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100836 2.351538 3.639048 2.780602 2.515281 17 C 6.410302 1.347248 4.105573 4.168772 3.851040 18 C 7.149093 2.376759 3.638572 5.061979 4.853005 19 C 6.773727 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683533 22 C 1.778811 6.748296 4.190139 2.862826 2.974285 23 C 1.690555 8.532965 6.613823 4.434569 4.373341 24 C 2.562912 8.675258 6.073662 4.894889 4.867587 25 C 3.991945 9.916739 7.073834 6.352127 6.299991 26 C 4.680985 11.037904 8.419015 7.300148 7.233296 27 C 6.059841 12.220749 9.434403 8.640538 8.562196 28 C 6.762568 12.395066 9.294631 9.128030 9.050386 29 C 6.314600 11.416006 8.100148 8.397856 8.332551 30 C 5.005571 10.144722 6.899640 7.013362 6.961934 31 C 8.186605 13.710821 10.538179 10.552611 10.467059 32 H 8.270179 5.220576 5.230755 5.577555 6.061320 33 H 5.013901 5.608291 5.499991 2.672530 3.345711 34 H 4.800344 2.563509 4.533856 2.423682 2.013210 35 H 8.154784 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148844 2.206638 3.379738 3.643065 37 H 2.425683 9.310176 7.683286 5.211548 5.106595 38 H 4.390885 11.097876 8.794788 7.143268 7.079986 39 H 6.749138 13.104901 10.456797 9.427220 9.342822 40 H 7.151169 11.748440 8.241797 9.030921 8.967417 41 H 4.957318 9.427951 5.969330 6.580664 6.544790 42 H 4.886920 6.202546 2.363209 3.300534 4.066585 43 H 3.892413 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293503 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451619 12 C 1.319613 2.207911 1.346993 6.781391 14.322422 13 C 3.587108 2.425899 1.438342 4.670014 12.104030 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674783 12.092179 16 C 4.063117 3.654112 3.396053 5.639380 12.994759 17 C 4.651362 4.202181 4.342065 6.715093 13.843465 18 C 5.368926 4.391389 4.830892 6.964678 13.835117 19 C 5.450710 3.949011 4.421192 6.221380 13.019767 20 C 4.915586 3.296838 3.456065 5.081237 12.160580 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817077 2.307937 7.765405 24 C 8.842587 7.973420 6.993913 1.340788 6.855671 25 C 10.263059 9.273007 8.353911 2.435302 5.386328 26 C 11.262440 10.426692 9.422538 3.711795 4.830815 27 C 12.581649 11.646706 10.692010 4.854124 3.507174 28 C 12.984120 11.836053 11.005009 5.055697 2.592704 29 C 12.135183 10.839560 10.111968 4.215280 3.509943 30 C 10.764615 9.521958 8.762914 2.831116 4.832038 31 C 14.388000 13.184840 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336722 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898482 4.056437 3.536954 5.833458 13.212360 35 H 6.161024 5.274990 5.830964 7.906719 14.545895 36 H 6.191656 4.684784 4.159935 2.551961 9.716440 37 H 9.197736 8.855380 7.672370 3.343985 7.697710 38 H 11.109105 10.477014 9.380198 4.067024 5.632039 39 H 13.383723 12.546744 11.541510 5.818148 3.486450 40 H 12.633587 11.194116 10.576604 4.857569 3.490832 41 H 10.165400 8.786441 8.136827 2.471238 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942301 43 H 4.007749 3.240816 2.081294 4.604671 11.872321 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369632 4.596449 4.665967 3.833813 2.400972 18 C 4.742283 5.375306 5.054676 4.364681 2.801239 19 C 4.651593 5.278466 4.389609 3.848757 2.409381 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502078 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617189 4.730111 5.881601 24 C 8.970545 7.606007 5.668893 4.785320 5.794919 25 C 10.326594 9.031669 6.987861 6.152008 7.068647 26 C 11.434193 9.995088 8.077311 7.282130 8.289207 27 C 12.697275 11.320834 9.319090 8.542872 9.484405 28 C 12.957617 11.764517 9.603926 8.828162 9.624665 29 C 11.998298 10.965619 8.714053 7.929047 8.602734 30 C 10.657302 9.593662 7.375380 6.555654 7.269791 31 C 14.328653 13.173491 10.977356 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428351 3.760523 2.779420 2.176666 35 H 5.494871 6.313412 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926784 6.531047 5.679835 6.846640 38 H 11.406484 9.821365 8.092112 7.322861 8.433686 39 H 13.566683 12.104894 10.185227 9.430308 10.424323 40 H 12.390064 11.512391 9.189355 8.428312 8.968109 41 H 9.951848 9.053368 6.769317 5.947127 6.518600 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511503 7.738629 8.340032 7.860843 6.699017 24 C 6.618791 7.744161 8.118006 7.472113 6.341964 25 C 7.927732 8.971381 9.227992 8.517953 7.456451 26 C 9.074240 10.162832 10.509668 9.854529 8.774649 27 C 10.300185 11.329959 11.588308 10.888424 9.860390 28 C 10.515813 11.440405 11.532804 10.750859 9.808179 29 C 9.551866 10.403690 10.384215 9.545611 8.654244 30 C 8.219932 9.124600 9.172360 8.355414 7.401286 31 C 11.876904 12.756451 12.788691 11.985802 11.092171 32 H 4.640214 4.713495 4.910131 4.908378 4.773795 33 H 4.002935 5.097154 6.033868 5.987218 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904198 4.898647 3.934560 2.702865 37 H 7.373204 8.607115 9.286694 8.876025 7.729505 38 H 9.132996 10.292435 10.772443 10.196179 9.070986 39 H 11.197555 12.256460 12.573008 11.906947 10.862541 40 H 9.953291 10.702937 10.545681 9.652846 8.857245 41 H 7.525258 8.352809 8.289570 7.414318 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613218 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017359 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212081 4.262997 2.793625 29 C 6.470858 5.547500 4.963373 3.756133 2.422469 30 C 5.105434 4.162892 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944517 11.277495 33 H 4.635415 5.285581 6.666387 7.256885 8.706705 34 H 3.894499 4.639289 6.312099 6.646745 8.019773 35 H 6.067700 7.171104 9.302634 9.049694 10.103843 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234591 2.934250 38 H 6.195703 4.838890 2.719188 2.743831 2.166940 39 H 8.151404 6.875377 5.063056 4.654782 3.407539 40 H 6.956498 6.192485 5.909177 4.626395 3.408206 41 H 4.477778 3.773646 4.057909 2.666283 2.149701 42 H 2.690727 3.866105 6.056704 5.867439 7.059316 43 H 2.820215 3.519235 5.223521 5.417533 6.738205 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420407 13.664151 13.870038 12.863064 11.538413 33 H 9.557440 10.913754 11.474713 10.784900 9.411534 34 H 9.054554 10.335254 10.688814 9.836341 8.484090 35 H 11.390163 12.426283 12.313270 11.139771 9.978582 36 H 6.241291 7.313422 7.305264 6.220378 4.923236 37 H 2.887667 4.217662 5.257624 5.292793 4.303298 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878250 3.398026 2.148502 1.084675 42 H 8.225069 9.381015 9.523510 8.542072 7.259387 43 H 7.701649 8.964480 9.365192 8.597049 7.273629 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076919 4.921631 3.519120 0.000000 35 H 13.528581 5.488200 6.994691 4.271828 0.000000 36 H 8.621901 6.661864 5.415044 4.527348 5.884894 37 H 6.589085 10.683056 7.294741 7.066502 10.235880 38 H 4.580394 12.427803 9.278496 8.987593 11.685083 39 H 2.670579 14.555067 11.632487 11.166625 13.417429 40 H 2.673299 13.200193 11.418768 10.337355 11.238901 41 H 4.597573 10.783642 8.981116 7.902387 9.074325 42 H 10.847438 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589897 2.231012 0.000000 39 H 8.312694 4.667903 2.458134 0.000000 40 H 6.550925 6.316544 4.964169 4.306403 0.000000 41 H 4.122245 4.783352 4.303149 4.963180 2.484412 42 H 2.691286 7.031931 8.364461 10.294953 8.910081 43 H 3.393563 6.049977 7.616030 9.762986 9.160937 41 42 43 41 H 0.000000 42 H 6.560730 0.000000 43 H 6.801614 1.784663 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): 0.3397143 0.0578700 0.0550342 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04250 -24.75670 -24.75473 -19.23908 -14.46662 Alpha occ. eigenvalues -- -14.40856 -14.39728 -14.38330 -14.36575 -10.32700 Alpha occ. eigenvalues -- -10.31612 -10.30149 -10.29479 -10.29476 -10.29154 Alpha occ. eigenvalues -- -10.27893 -10.27817 -10.27637 -10.27489 -10.26770 Alpha occ. eigenvalues -- -10.26226 -10.25812 -10.25435 -10.25196 -10.25070 Alpha occ. eigenvalues -- -10.24819 -10.24287 -10.23058 -10.22368 -10.20466 Alpha occ. eigenvalues -- -8.05769 -6.00397 -6.00029 -5.99818 -1.24324 Alpha occ. eigenvalues -- -1.23545 -1.11177 -1.09657 -1.02440 -0.93850 Alpha occ. eigenvalues -- -0.93353 -0.90983 -0.89147 -0.87079 -0.85835 Alpha occ. eigenvalues -- -0.85630 -0.82758 -0.79540 -0.79359 -0.76733 Alpha occ. eigenvalues -- -0.75864 -0.73855 -0.68975 -0.67911 -0.65273 Alpha occ. eigenvalues -- -0.64981 -0.63405 -0.62663 -0.61939 -0.60882 Alpha occ. eigenvalues -- -0.59537 -0.58468 -0.56694 -0.56108 -0.54820 Alpha occ. eigenvalues -- -0.54038 -0.53123 -0.51868 -0.51162 -0.50860 Alpha occ. eigenvalues -- -0.49435 -0.48368 -0.47715 -0.47399 -0.46972 Alpha occ. eigenvalues -- -0.46732 -0.45814 -0.45499 -0.44855 -0.44630 Alpha occ. eigenvalues -- -0.43841 -0.43667 -0.43140 -0.42701 -0.42465 Alpha occ. eigenvalues -- -0.41950 -0.40057 -0.39909 -0.38624 -0.38538 Alpha occ. eigenvalues -- -0.38190 -0.37728 -0.37194 -0.36024 -0.35223 Alpha occ. eigenvalues -- -0.34377 -0.33670 -0.33503 -0.32591 -0.32070 Alpha occ. eigenvalues -- -0.30381 -0.29260 -0.29178 -0.27888 -0.27029 Alpha occ. eigenvalues -- -0.26658 -0.24405 -0.19468 Alpha virt. eigenvalues -- -0.15913 -0.07830 -0.03046 -0.01978 -0.00356 Alpha virt. eigenvalues -- 0.00303 0.00757 0.01028 0.02739 0.03205 Alpha virt. eigenvalues -- 0.05278 0.06282 0.08238 0.09627 0.10095 Alpha virt. eigenvalues -- 0.10603 0.11597 0.12442 0.13694 0.14061 Alpha virt. eigenvalues -- 0.14724 0.15093 0.15580 0.16285 0.16756 Alpha virt. eigenvalues -- 0.17111 0.17443 0.17600 0.18291 0.19025 Alpha virt. eigenvalues -- 0.19635 0.20120 0.20567 0.21820 0.22142 Alpha virt. eigenvalues -- 0.23044 0.23703 0.24712 0.25464 0.26651 Alpha virt. eigenvalues -- 0.27070 0.28389 0.29168 0.29819 0.30539 Alpha virt. eigenvalues -- 0.32028 0.32586 0.33961 0.34598 0.35086 Alpha virt. eigenvalues -- 0.35934 0.36897 0.38295 0.39754 0.40064 Alpha virt. eigenvalues -- 0.41022 0.43266 0.44260 0.45030 0.46447 Alpha virt. eigenvalues -- 0.47371 0.48388 0.49240 0.49443 0.49912 Alpha virt. eigenvalues -- 0.50418 0.51195 0.52221 0.52886 0.53102 Alpha virt. eigenvalues -- 0.53545 0.53776 0.54495 0.54735 0.55596 Alpha virt. eigenvalues -- 0.55883 0.56352 0.56988 0.57436 0.57634 Alpha virt. eigenvalues -- 0.58485 0.59049 0.59336 0.59642 0.59944 Alpha virt. eigenvalues -- 0.60989 0.61283 0.61929 0.62226 0.62519 Alpha virt. eigenvalues -- 0.63790 0.64188 0.64945 0.65691 0.66151 Alpha virt. eigenvalues -- 0.66384 0.66706 0.66829 0.67317 0.68130 Alpha virt. eigenvalues -- 0.70267 0.70355 0.70984 0.71299 0.72310 Alpha virt. eigenvalues -- 0.72401 0.72644 0.73606 0.74721 0.75811 Alpha virt. eigenvalues -- 0.76528 0.76891 0.77298 0.77515 0.78362 Alpha virt. eigenvalues -- 0.78664 0.78873 0.79731 0.80021 0.80739 Alpha virt. eigenvalues -- 0.82077 0.82361 0.83019 0.83266 0.83877 Alpha virt. eigenvalues -- 0.84136 0.84720 0.85494 0.86223 0.86453 Alpha virt. eigenvalues -- 0.86781 0.87550 0.88136 0.88296 0.88823 Alpha virt. eigenvalues -- 0.89839 0.89989 0.90506 0.91450 0.92397 Alpha virt. eigenvalues -- 0.92637 0.93590 0.94350 0.95034 0.96070 Alpha virt. eigenvalues -- 0.97614 0.98594 0.98747 1.00174 1.01226 Alpha virt. eigenvalues -- 1.01818 1.02525 1.04075 1.05192 1.06173 Alpha virt. eigenvalues -- 1.07163 1.09886 1.10279 1.10888 1.12604 Alpha virt. eigenvalues -- 1.13244 1.15137 1.16095 1.16449 1.17952 Alpha virt. eigenvalues -- 1.19161 1.21144 1.21309 1.22220 1.22469 Alpha virt. eigenvalues -- 1.22894 1.24065 1.24778 1.25248 1.26889 Alpha virt. eigenvalues -- 1.27120 1.29133 1.29728 1.30260 1.31435 Alpha virt. eigenvalues -- 1.31698 1.33021 1.34810 1.35222 1.35415 Alpha virt. eigenvalues -- 1.36061 1.36475 1.37008 1.37606 1.38304 Alpha virt. eigenvalues -- 1.38863 1.40068 1.40946 1.41985 1.42818 Alpha virt. eigenvalues -- 1.43493 1.43889 1.45621 1.46728 1.46951 Alpha virt. eigenvalues -- 1.47423 1.48583 1.49624 1.49707 1.50326 Alpha virt. eigenvalues -- 1.51588 1.52021 1.53290 1.53829 1.56461 Alpha virt. eigenvalues -- 1.57814 1.58947 1.61658 1.62661 1.63877 Alpha virt. eigenvalues -- 1.66263 1.66535 1.68360 1.70032 1.71676 Alpha virt. eigenvalues -- 1.72404 1.74349 1.75662 1.76106 1.76963 Alpha virt. eigenvalues -- 1.77403 1.78026 1.79026 1.79599 1.80507 Alpha virt. eigenvalues -- 1.81529 1.81965 1.82983 1.83543 1.84549 Alpha virt. eigenvalues -- 1.85116 1.86994 1.87824 1.88286 1.88531 Alpha virt. eigenvalues -- 1.89272 1.90750 1.91157 1.91699 1.91871 Alpha virt. eigenvalues -- 1.92732 1.92853 1.94620 1.95450 1.95706 Alpha virt. eigenvalues -- 1.95853 1.96614 1.97069 1.98125 1.99410 Alpha virt. eigenvalues -- 2.00001 2.00977 2.02119 2.02613 2.03042 Alpha virt. eigenvalues -- 2.04464 2.05446 2.05653 2.06217 2.06839 Alpha virt. eigenvalues -- 2.08186 2.09112 2.10071 2.10566 2.10804 Alpha virt. eigenvalues -- 2.12598 2.13530 2.14772 2.16246 2.16961 Alpha virt. eigenvalues -- 2.19032 2.19977 2.21726 2.22560 2.24222 Alpha virt. eigenvalues -- 2.24413 2.25440 2.26314 2.27305 2.27636 Alpha virt. eigenvalues -- 2.28409 2.30260 2.30622 2.30747 2.31546 Alpha virt. eigenvalues -- 2.32104 2.32784 2.34574 2.35915 2.36731 Alpha virt. eigenvalues -- 2.37577 2.38610 2.38709 2.39302 2.39972 Alpha virt. eigenvalues -- 2.41558 2.42601 2.43554 2.43966 2.44821 Alpha virt. eigenvalues -- 2.46953 2.47188 2.48051 2.49091 2.49611 Alpha virt. eigenvalues -- 2.50116 2.51079 2.51628 2.52772 2.52793 Alpha virt. eigenvalues -- 2.54470 2.55387 2.56756 2.58022 2.59552 Alpha virt. eigenvalues -- 2.59826 2.60613 2.61378 2.62700 2.63528 Alpha virt. eigenvalues -- 2.63686 2.63888 2.64280 2.65375 2.66285 Alpha virt. eigenvalues -- 2.67442 2.67720 2.69615 2.70392 2.70796 Alpha virt. eigenvalues -- 2.71903 2.74243 2.76497 2.76896 2.78307 Alpha virt. eigenvalues -- 2.80256 2.82101 2.82378 2.82917 2.83184 Alpha virt. eigenvalues -- 2.84693 2.87422 2.88921 2.90623 2.93731 Alpha virt. eigenvalues -- 2.95286 2.96099 2.97346 2.98738 3.04328 Alpha virt. eigenvalues -- 3.04543 3.06802 3.07357 3.09107 3.12838 Alpha virt. eigenvalues -- 3.14692 3.16425 3.18469 3.18886 3.21342 Alpha virt. eigenvalues -- 3.24946 3.26379 3.30351 3.33066 3.35680 Alpha virt. eigenvalues -- 3.38685 3.41090 3.41946 3.43923 3.44722 Alpha virt. eigenvalues -- 3.48965 3.51354 3.51744 3.57568 3.67722 Alpha virt. eigenvalues -- 3.81809 3.83425 3.94826 4.04123 4.05133 Alpha virt. eigenvalues -- 4.05969 4.10554 4.12258 4.13142 4.15239 Alpha virt. eigenvalues -- 4.15968 4.17811 4.18835 4.23054 4.25973 Alpha virt. eigenvalues -- 4.29193 4.33640 4.34542 4.40097 4.42162 Alpha virt. eigenvalues -- 4.42699 4.43650 4.47867 4.53108 4.62721 Alpha virt. eigenvalues -- 4.65804 4.71286 4.79227 4.90593 5.22922 Alpha virt. eigenvalues -- 5.51641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.237832 -0.000000 -0.000003 0.022734 -0.000948 0.000000 2 F -0.000000 9.103039 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.141947 0.000009 0.000001 -0.000000 4 O 0.022734 0.000000 0.000009 8.207147 0.288681 -0.000065 5 H -0.000948 0.000000 0.000001 0.288681 0.379472 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000065 0.000006 6.769112 7 N -0.000000 0.000000 -0.000035 0.000156 0.000003 -0.066925 8 N -0.000027 0.000000 -0.000500 -0.002809 -0.000179 -0.076591 9 N -0.073568 -0.000000 -0.000006 0.000239 0.000004 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000017 -0.000003 0.000002 0.447189 12 C 0.000005 -0.000000 -0.000013 0.002841 -0.000372 0.504599 13 C -0.000069 0.000000 -0.002042 -0.067956 0.008435 0.005787 14 C -0.002118 -0.000020 -0.002542 0.195132 -0.025195 -0.000073 15 C 0.000855 0.004307 -0.062214 -0.035769 -0.005040 -0.000211 16 C -0.000024 -0.041097 0.002092 -0.004030 0.003747 -0.000508 17 C -0.000008 0.274515 0.000098 0.000926 -0.000003 -0.000077 18 C 0.000001 -0.042181 0.001922 -0.000007 -0.000030 0.000000 19 C -0.000002 0.004033 -0.039007 -0.000084 0.000013 0.000004 20 C -0.000065 0.000046 0.244409 0.002555 0.000411 0.000030 21 C -0.073930 0.000000 -0.002508 -0.055317 -0.003806 -0.000002 22 C 0.264532 0.000000 0.000845 -0.007608 0.001261 0.000000 23 C 0.305885 0.000000 0.000000 0.000616 -0.000146 0.000000 24 C -0.072848 0.000000 -0.000000 0.000027 -0.000002 -0.000000 25 C 0.001958 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000142 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000134 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.041417 33 H 0.000030 0.000000 0.000000 0.005113 -0.000195 -0.029637 34 H -0.000054 -0.000876 -0.000014 0.008037 0.000672 0.000065 35 H -0.000000 0.000157 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004191 -0.000000 0.018703 0.002625 -0.000030 -0.000000 37 H -0.027425 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000003 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000087 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000021 -0.000000 0.011907 0.002852 -0.000199 -0.000179 43 H 0.000984 -0.000000 0.000143 -0.001528 -0.000281 0.000081 7 8 9 10 11 12 1 S -0.000000 -0.000027 -0.073568 -0.000000 -0.000000 0.000005 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000035 -0.000500 -0.000006 0.000000 0.000017 -0.000013 4 O 0.000156 -0.002809 0.000239 0.000000 -0.000003 0.002841 5 H 0.000003 -0.000179 0.000004 0.000000 0.000002 -0.000372 6 N -0.066925 -0.076591 -0.000000 0.000000 0.447189 0.504599 7 N 6.798294 0.278068 -0.000000 0.000000 0.464708 -0.103743 8 N 0.278068 6.757973 0.000000 0.000000 -0.114136 0.370105 9 N -0.000000 0.000000 6.940037 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.734063 0.000000 0.000000 11 C 0.464708 -0.114136 0.000000 0.000000 4.716871 -0.124979 12 C -0.103743 0.370105 0.000000 0.000000 -0.124979 4.710772 13 C -0.053056 0.238123 -0.000024 -0.000000 0.009379 -0.043689 14 C -0.002398 -0.044888 0.002745 -0.000000 -0.000087 -0.001891 15 C 0.000032 -0.011571 -0.000078 -0.000000 0.000530 -0.000070 16 C -0.001178 0.004228 0.000000 0.000000 0.000561 0.003238 17 C 0.000203 -0.000240 -0.000000 0.000000 0.000472 -0.000021 18 C -0.000162 0.000060 0.000000 0.000000 0.000019 0.000004 19 C 0.000098 -0.000304 -0.000001 0.000000 0.000004 -0.000036 20 C 0.004037 -0.002658 -0.000019 0.000000 0.000016 -0.000025 21 C -0.000137 0.004994 -0.047996 0.000000 -0.000007 0.000344 22 C -0.000001 -0.000013 0.373775 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109880 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.461343 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064883 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004918 -0.000091 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000115 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.098346 0.000000 0.000000 29 C -0.000000 0.000000 0.000619 -0.000062 0.000000 -0.000000 30 C 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0.530906 4.877416 0.493074 30 C 0.501041 -0.062558 -0.045263 -0.039405 0.493074 4.968005 31 C 0.001105 0.005143 -0.040957 0.245217 -0.041173 0.004775 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 -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004569 0.002339 0.000070 0.000001 0.000001 -0.000167 38 H -0.035532 0.373518 -0.029917 0.003309 0.000502 0.004235 39 H 0.002594 -0.027675 0.379730 -0.037891 0.003724 0.000525 40 H 0.002731 0.000463 0.003801 -0.038839 0.380438 -0.027606 41 H -0.038586 0.004246 0.000445 0.003383 -0.032319 0.377873 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 0.000030 -0.000054 -0.000000 0.004191 2 F 0.000000 -0.000000 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-0.006998 -0.010084 -0.000166 -0.000158 -0.011063 0.000000 25 C -0.004569 -0.035532 0.002594 0.002731 -0.038586 0.000000 26 C 0.002339 0.373518 -0.027675 0.000463 0.004246 0.000000 27 C 0.000070 -0.029917 0.379730 0.003801 0.000445 -0.000000 28 C 0.000001 0.003309 -0.037891 -0.038839 0.003383 0.000000 29 C 0.000001 0.000502 0.003724 0.380438 -0.032319 -0.000000 30 C -0.000167 0.004235 0.000525 -0.027606 0.377873 -0.000000 31 C 0.000000 -0.000198 -0.005208 -0.005364 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000091 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000072 0.000440 37 H 0.444721 0.002365 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002365 0.531414 -0.004087 0.000014 -0.000126 0.000000 39 H -0.000002 -0.004087 0.511236 -0.000125 0.000014 0.000000 40 H 0.000000 0.000014 -0.000125 0.510942 -0.003941 0.000000 41 H -0.000008 -0.000126 0.000014 -0.003941 0.509990 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485479 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017114 43 1 S 0.000984 2 F -0.000000 3 F 0.000143 4 O -0.001528 5 H -0.000281 6 N 0.000081 7 N 0.002590 8 N -0.035753 9 N -0.000021 10 N 0.000000 11 C -0.000236 12 C -0.000757 13 C 0.385138 14 C -0.039768 15 C 0.005917 16 C 0.000032 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000019 21 C -0.002104 22 C 0.001070 23 C -0.000002 24 C -0.000001 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 0.000005 33 H 0.001017 34 H -0.000009 35 H -0.000000 36 H 0.000072 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017114 43 H 0.507293 Mulliken charges: 1 1 S 0.411726 2 F -0.301918 3 F -0.313200 4 O -0.564514 5 H 0.353717 6 N -0.511188 7 N -0.279947 8 N -0.298135 9 N -0.496958 10 N -0.520689 11 C 0.189917 12 C 0.281405 13 C -0.072609 14 C 0.145763 15 C -0.012988 16 C -0.229254 17 C 0.350981 18 C -0.229048 19 C -0.165687 20 C 0.311859 21 C -0.078876 22 C 0.048094 23 C -0.358268 24 C 0.287664 25 C 0.054664 26 C -0.151629 27 C -0.114190 28 C 0.048297 29 C -0.108416 30 C -0.133918 31 C 0.282859 32 H 0.163702 33 H 0.185563 34 H 0.156506 35 H 0.153282 36 H 0.213554 37 H 0.222191 38 H 0.160240 39 H 0.176785 40 H 0.177126 41 H 0.174862 42 H 0.197463 43 H 0.193216 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.411726 2 F -0.301918 3 F -0.313200 4 O -0.210797 6 N -0.511188 7 N -0.279947 8 N -0.298135 9 N -0.496958 10 N -0.520689 11 C 0.353619 12 C 0.466968 13 C 0.318070 14 C 0.145763 15 C -0.012988 16 C -0.072748 17 C 0.350981 18 C -0.075767 19 C -0.165687 20 C 0.311859 21 C 0.134678 22 C 0.048094 23 C -0.136077 24 C 0.287664 25 C 0.054664 26 C 0.008610 27 C 0.062595 28 C 0.048297 29 C 0.068709 30 C 0.040943 31 C 0.282859 Electronic spatial extent (au): = 101914.9599 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2137 Y= -8.7494 Z= 5.7013 Tot= 10.4452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.6388 YY= -305.4144 ZZ= -186.2753 XY= -10.9728 XZ= 36.0133 YZ= -37.4081 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.8040 YY= -80.9715 ZZ= 38.1675 XY= -10.9728 XZ= 36.0133 YZ= -37.4081 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.0271 YYY= -5516.9611 ZZZ= -5147.5979 XYY= -559.9109 XXY= -1398.3144 XXZ= -1156.5985 XZZ= 46.1548 YZZ= -2304.4773 YYZ= -2016.7106 XYZ= 170.1840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7438.3920 YYYY= -79342.1634 ZZZZ= -109632.5718 XXXY= -8360.2686 XXXZ= -5478.3845 YYYX= -10581.1963 YYYZ= -37483.8751 ZZZX= -1087.2835 ZZZY= -51214.3562 XXYY= -12405.8560 XXZZ= -12481.8580 YYZZ= -35402.0785 XXYZ= -9057.7868 YYXZ= -1237.7599 ZZXY= -248.7387 N-N= 2.815701705711D+03 E-N=-9.736583319614D+03 KE= 1.741030145027D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPFD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\03-Apr-2023\0\\# apfd/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=chloroform)\\gaussian input\\0,1\S,2.184296 1308,5.327269728,7.7638332574\F,-0.0910477014,7.4058473245,1.286570513 6\F,2.9955378623,10.1369602433,4.8548658011\O,2.6945547136,5.903336744 8,5.0775803281\H,1.7440511287,5.7340230152,5.0260442459\N,4.8274049375 ,6.2017527189,1.5420206367\N,4.8111778224,8.2120711118,2.5817817422\N, 4.6809802742,7.2098014609,3.4790108199\N,1.8769119663,7.709042826,8.78 12060249\N,-0.0812510628,9.1667492828,15.9779359519\C,4.8987875137,7.5 555394686,1.4398564745\C,4.6810409075,6.0233302929,2.8412982589\C,4.40 84593326,7.4915062296,4.8629191274\C,2.90446996,7.2960505398,5.1746888 056\C,2.0557127846,8.0870019722,4.1251593212\C,1.3026120471,7.38501482 ,3.1805102511\C,0.6285668696,8.0936686488,2.1943882198\C,0.6314194524, 9.4927897193,2.1650338845\C,1.4140277244,10.1622387867,3.0826857022\C, 2.1298496066,9.4767416065,4.0240813811\C,2.5473175626,7.8249464507,6.5 039322232\C,2.1933896082,7.1009491634,7.629115734\C,1.7594264578,5.486 5957364,9.3923535369\C,1.6430657812,6.8311736421,9.767295952\C,1.27825 86422,7.3102604344,11.1078527307\C,1.2096768382,6.4400740391,12.204937 2486\C,0.8594394454,6.913500543,13.4603491647\C,0.5739871749,8.2750610 394,13.6332246462\C,0.643997067,9.1553215467,12.5437566347\C,0.9946579 473,8.6714051205,11.2933179688\C,0.2127252734,8.7671966434,14.92625710 14\H,5.0264856033,8.0727350559,0.4988322016\H,4.5729711112,5.083880572 5,3.3622202687\H,1.2781741295,6.3021577284,3.1516923953\H,-0.021730789 ,10.0013207906,1.456124401\H,2.5572563765,8.9021200635,6.6303455178\H, 1.5964233489,4.6097682768,10.0051579834\H,1.4412349208,5.3860690944,12 .0909885912\H,0.8093115158,6.2385227468,14.3082887705\H,0.4223264818,1 0.2081769421,12.6843443305\H,1.0517515799,9.3418363839,10.4425640413\H ,4.7066720394,8.5195307604,5.0566057912\H,4.9806186137,6.812661685,5.4 999710183\\Version=ES64L-G16RevA.03\HF=-1753.5840415\RMSD=5.017e-09\RM SF=5.167e-07\Dipole=0.0840891,-3.4422663,2.2430526\Quadrupole=31.82372 34,-60.2003537,28.3766303,-8.1580101,26.7750059,-27.8119934\PG=C01 [X( C21H13F2N5O1S1)]\\@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 14 hours 1 minutes 20.4 seconds. Elapsed time: 0 days 3 hours 32 minutes 6.0 seconds. File lengths (MBytes): RWF= 349 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 3 12:10:41 2023. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/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=-44,75=-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-106410.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1842961308,5.327269728,7.7638332574 F,0,-0.0910477014,7.4058473245,1.2865705136 F,0,2.9955378623,10.1369602433,4.8548658011 O,0,2.6945547136,5.9033367448,5.0775803281 H,0,1.7440511287,5.7340230152,5.0260442459 N,0,4.8274049375,6.2017527189,1.5420206367 N,0,4.8111778224,8.2120711118,2.5817817422 N,0,4.6809802742,7.2098014609,3.4790108199 N,0,1.8769119663,7.709042826,8.7812060249 N,0,-0.0812510628,9.1667492828,15.9779359519 C,0,4.8987875137,7.5555394686,1.4398564745 C,0,4.6810409075,6.0233302929,2.8412982589 C,0,4.4084593326,7.4915062296,4.8629191274 C,0,2.90446996,7.2960505398,5.1746888056 C,0,2.0557127846,8.0870019722,4.1251593212 C,0,1.3026120471,7.38501482,3.1805102511 C,0,0.6285668696,8.0936686488,2.1943882198 C,0,0.6314194524,9.4927897193,2.1650338845 C,0,1.4140277244,10.1622387867,3.0826857022 C,0,2.1298496066,9.4767416065,4.0240813811 C,0,2.5473175626,7.8249464507,6.5039322232 C,0,2.1933896082,7.1009491634,7.629115734 C,0,1.7594264578,5.4865957364,9.3923535369 C,0,1.6430657812,6.8311736421,9.767295952 C,0,1.2782586422,7.3102604344,11.1078527307 C,0,1.2096768382,6.4400740391,12.2049372486 C,0,0.8594394454,6.913500543,13.4603491647 C,0,0.5739871749,8.2750610394,13.6332246462 C,0,0.643997067,9.1553215467,12.5437566347 C,0,0.9946579473,8.6714051205,11.2933179688 C,0,0.2127252734,8.7671966434,14.9262571014 H,0,5.0264856033,8.0727350559,0.4988322016 H,0,4.5729711112,5.0838805725,3.3622202687 H,0,1.2781741295,6.3021577284,3.1516923953 H,0,-0.021730789,10.0013207906,1.456124401 H,0,2.5572563765,8.9021200635,6.6303455178 H,0,1.5964233489,4.6097682768,10.0051579834 H,0,1.4412349208,5.3860690944,12.0909885912 H,0,0.8093115158,6.2385227468,14.3082887705 H,0,0.4223264818,10.2081769421,12.6843443305 H,0,1.0517515799,9.3418363839,10.4425640413 H,0,4.7066720394,8.5195307604,5.0566057912 H,0,4.9806186137,6.812661685,5.4999710183 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7788 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6906 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3472 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3695 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9668 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4118 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3595 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3196 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3515 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3201 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.347 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4383 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3406 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3408 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1628 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5483 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0878 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0927 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5645 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4745 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3973 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3954 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3889 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0835 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3994 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3794 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0898 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3669 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.384 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0846 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4007 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0821 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4696 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.402 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4027 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3867 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0851 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4019 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0849 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4024 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4299 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3859 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0851 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0847 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8693 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.82 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.3834 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2304 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.811 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.7815 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 128.9056 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.0996 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2612 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2208 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.516 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3069 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1439 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5492 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.6741 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7262 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.8801 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4714 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.2279 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.8623 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.7799 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.835 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.3237 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.1523 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.8092 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.9785 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.4698 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.5542 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.6879 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.0295 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.1568 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.6917 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.5002 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.8268 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.6028 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.1912 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.6154 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.1132 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.7892 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.0202 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.4672 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 121.4342 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.3873 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.3279 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.2848 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7054 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.7667 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.4497 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.6664 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.4658 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8594 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.6545 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.0483 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.2911 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5754 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1531 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.2714 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5908 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.6817 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7234 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6482 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.4533 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.898 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.2433 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8174 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9392 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6296 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.8803 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.49 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6159 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.0412 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.3428 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9678 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9835 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3893 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.4158 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.0225 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.002 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -164.9953 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.8802 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.4242 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.2231 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7261 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6687 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.2989 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.707 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.2738 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.2989 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.2134 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.9129 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.0565 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 172.7013 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -7.268 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.0442 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -20.8238 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -140.486 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -70.9572 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 168.1747 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.5126 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.7073 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.2541 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.7402 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.8863 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.1975 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.7253 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -168.8849 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.5779 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.4992 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -49.6604 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -51.2621 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.185 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 70.6554 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.8679 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.6205 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 110.605 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.1476 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -128.2472 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.0002 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 7.4534 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.4712 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -110.0206 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.0548 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 130.5301 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -49.3945 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -175.464 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 0.4676 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.532 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.3996 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 1.4467 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 178.2402 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -172.3533 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.4402 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.8 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.2525 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.7262 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.3264 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -177.9297 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.2242 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.1625 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -171.6836 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.2472 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.4471 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.1889 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.5269 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.1056 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.3495 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.9685 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.5763 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.4371 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.5316 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.4979 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.5965 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -170.9369 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 8.9378 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 10.0139 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -170.1114 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8108 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.9435 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.3146 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -178.931 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8282 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0596 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.2942 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.818 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.1163 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8564 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.1439 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.5962 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.1061 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9867 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.6355 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.2451 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.1263 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9692 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9933 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0887 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0757 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.962 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8282 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0581 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 2.184296 5.327270 7.763833 2 9 0 -0.091048 7.405847 1.286571 3 9 0 2.995538 10.136960 4.854866 4 8 0 2.694555 5.903337 5.077580 5 1 0 1.744051 5.734023 5.026044 6 7 0 4.827405 6.201753 1.542021 7 7 0 4.811178 8.212071 2.581782 8 7 0 4.680980 7.209801 3.479011 9 7 0 1.876912 7.709043 8.781206 10 7 0 -0.081251 9.166749 15.977936 11 6 0 4.898788 7.555539 1.439856 12 6 0 4.681041 6.023330 2.841298 13 6 0 4.408459 7.491506 4.862919 14 6 0 2.904470 7.296051 5.174689 15 6 0 2.055713 8.087002 4.125159 16 6 0 1.302612 7.385015 3.180510 17 6 0 0.628567 8.093669 2.194388 18 6 0 0.631419 9.492790 2.165034 19 6 0 1.414028 10.162239 3.082686 20 6 0 2.129850 9.476742 4.024081 21 6 0 2.547318 7.824946 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759426 5.486596 9.392354 24 6 0 1.643066 6.831174 9.767296 25 6 0 1.278259 7.310260 11.107853 26 6 0 1.209677 6.440074 12.204937 27 6 0 0.859439 6.913501 13.460349 28 6 0 0.573987 8.275061 13.633225 29 6 0 0.643997 9.155322 12.543757 30 6 0 0.994658 8.671405 11.293318 31 6 0 0.212725 8.767197 14.926257 32 1 0 5.026486 8.072735 0.498832 33 1 0 4.572971 5.083881 3.362220 34 1 0 1.278174 6.302158 3.151692 35 1 0 -0.021731 10.001321 1.456124 36 1 0 2.557256 8.902120 6.630346 37 1 0 1.596423 4.609768 10.005158 38 1 0 1.441235 5.386069 12.090989 39 1 0 0.809312 6.238523 14.308289 40 1 0 0.422326 10.208177 12.684344 41 1 0 1.051752 9.341836 10.442564 42 1 0 4.706672 8.519531 5.056606 43 1 0 4.980619 6.812662 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173047 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966840 0.000000 6 N 6.816282 5.070136 5.460452 4.139841 4.675924 7 N 6.486620 5.134139 3.488360 4.004917 4.639225 8 N 5.304438 5.255234 3.647184 2.864989 3.632738 9 N 2.608136 7.754634 4.749974 4.200709 4.244949 10 N 9.345897 14.796523 11.581478 11.712075 11.621500 11 C 7.233694 4.994433 4.684910 4.563053 5.111852 12 C 5.563235 5.205897 4.880300 2.993574 3.671883 13 C 4.248073 5.748319 2.999140 2.346451 3.196002 14 C 3.331429 4.909444 2.860306 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100836 2.351538 3.639048 2.780602 2.515281 17 C 6.410302 1.347248 4.105573 4.168772 3.851040 18 C 7.149093 2.376759 3.638572 5.061979 4.853005 19 C 6.773727 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397654 2.683533 22 C 1.778811 6.748296 4.190139 2.862826 2.974285 23 C 1.690555 8.532965 6.613823 4.434569 4.373341 24 C 2.562912 8.675258 6.073662 4.894889 4.867587 25 C 3.991945 9.916739 7.073834 6.352127 6.299991 26 C 4.680985 11.037904 8.419015 7.300148 7.233296 27 C 6.059841 12.220749 9.434403 8.640538 8.562196 28 C 6.762568 12.395066 9.294631 9.128030 9.050386 29 C 6.314600 11.416006 8.100148 8.397856 8.332551 30 C 5.005571 10.144722 6.899640 7.013362 6.961934 31 C 8.186605 13.710821 10.538179 10.552611 10.467059 32 H 8.270179 5.220576 5.230755 5.577555 6.061320 33 H 5.013901 5.608291 5.499991 2.672530 3.345711 34 H 4.800344 2.563509 4.533856 2.423682 2.013210 35 H 8.154784 2.601929 4.546840 6.106277 5.837135 36 H 3.768746 6.148844 2.206638 3.379738 3.643065 37 H 2.425683 9.310176 7.683286 5.211548 5.106595 38 H 4.390885 11.097876 8.794788 7.143268 7.079986 39 H 6.749138 13.104901 10.456797 9.427220 9.342822 40 H 7.151169 11.748440 8.241797 9.030921 8.967417 41 H 4.957318 9.427951 5.969330 6.580664 6.544790 42 H 4.886920 6.202546 2.363209 3.300534 4.066585 43 H 3.892413 6.620152 3.925260 2.496272 3.444334 6 7 8 9 10 6 N 0.000000 7 N 2.263349 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961353 6.877195 6.018747 0.000000 10 N 15.533247 14.293503 13.517826 7.599489 0.000000 11 C 1.359512 1.320115 2.079694 7.940448 15.451619 12 C 1.319613 2.207911 1.346993 6.781391 14.322422 13 C 3.587108 2.425899 1.438342 4.670014 12.104030 14 C 4.253404 3.346311 2.457387 3.772718 11.363283 15 C 4.231908 3.160735 2.842361 4.674783 12.092179 16 C 4.063117 3.654112 3.396053 5.639380 12.994759 17 C 4.651362 4.202181 4.342065 6.715093 13.843465 18 C 5.368926 4.391389 4.830892 6.964678 13.835117 19 C 5.450710 3.949011 4.421192 6.221380 13.019767 20 C 4.915586 3.296838 3.456065 5.081237 12.160580 21 C 5.696852 4.545129 3.752475 2.376732 9.923032 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817077 2.307937 7.765405 24 C 8.842587 7.973420 6.993913 1.340788 6.855671 25 C 10.263059 9.273007 8.353911 2.435302 5.386328 26 C 11.262440 10.426692 9.422538 3.711795 4.830815 27 C 12.581649 11.646706 10.692010 4.854124 3.507174 28 C 12.984120 11.836053 11.005009 5.055697 2.592704 29 C 12.135183 10.839560 10.111968 4.215280 3.509943 30 C 10.764615 9.521958 8.762914 2.831116 4.832038 31 C 14.388000 13.184840 12.386696 6.453748 1.162795 32 H 2.151383 2.098678 3.121777 8.868472 16.336722 33 H 2.151163 3.232863 2.131864 6.597395 14.053038 34 H 3.898482 4.056437 3.536954 5.833458 13.212360 35 H 6.161024 5.274990 5.830964 7.906719 14.545895 36 H 6.191656 4.684784 4.159935 2.551961 9.716440 37 H 9.197736 8.855380 7.672370 3.343985 7.697710 38 H 11.109105 10.477014 9.380198 4.067024 5.632039 39 H 13.383723 12.546744 11.541510 5.818148 3.486450 40 H 12.633587 11.194116 10.576604 4.857569 3.490832 41 H 10.165400 8.786441 8.136827 2.471238 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942301 43 H 4.007749 3.240816 2.081294 4.604671 11.872321 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458595 2.513323 0.000000 14 C 4.241887 3.196988 1.548350 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559416 1.397250 17 C 4.369632 4.596449 4.665967 3.833813 2.400972 18 C 4.742283 5.375306 5.054676 4.364681 2.801239 19 C 4.651593 5.278466 4.389609 3.848757 2.409381 20 C 4.246911 4.453493 3.136379 2.584443 1.395381 21 C 5.589889 4.605810 2.503588 1.474509 2.443135 22 C 6.769990 5.502078 3.565237 2.562794 3.642659 23 C 8.796495 7.193069 5.617189 4.730111 5.881601 24 C 8.970545 7.606007 5.668893 4.785320 5.794919 25 C 10.326594 9.031669 6.987861 6.152008 7.068647 26 C 11.434193 9.995088 8.077311 7.282130 8.289207 27 C 12.697275 11.320834 9.319090 8.542872 9.484405 28 C 12.957617 11.764517 9.603926 8.828162 9.624665 29 C 11.998298 10.965619 8.714053 7.929047 8.602734 30 C 10.657302 9.593662 7.375380 6.555654 7.269791 31 C 14.328653 13.173491 10.977356 10.222663 10.978296 32 H 1.081353 3.131539 4.445789 5.193248 4.687851 33 H 3.148132 1.079632 2.841799 3.310987 3.992168 34 H 4.196450 3.428351 3.760523 2.779420 2.176666 35 H 5.494871 6.313412 6.126337 5.450583 3.886404 36 H 5.851258 5.211024 2.922427 2.195211 2.681776 37 H 9.640932 7.926784 6.531047 5.679835 6.846640 38 H 11.406484 9.821365 8.092112 7.322861 8.433686 39 H 13.566683 12.104894 10.185227 9.430308 10.424323 40 H 12.390064 11.512391 9.189355 8.428312 8.968109 41 H 9.951848 9.053368 6.769317 5.947127 6.518600 42 H 3.747941 3.337553 1.087787 2.181463 2.842931 43 H 4.128328 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379392 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576026 4.725038 5.027763 4.295603 3.008715 22 C 4.545797 5.741988 6.165780 5.536147 4.317951 23 C 6.511503 7.738629 8.340032 7.860843 6.699017 24 C 6.618791 7.744161 8.118006 7.472113 6.341964 25 C 7.927732 8.971381 9.227992 8.517953 7.456451 26 C 9.074240 10.162832 10.509668 9.854529 8.774649 27 C 10.300185 11.329959 11.588308 10.888424 9.860390 28 C 10.515813 11.440405 11.532804 10.750859 9.808179 29 C 9.551866 10.403690 10.384215 9.545611 8.654244 30 C 8.219932 9.124600 9.172360 8.355414 7.401286 31 C 11.876904 12.756451 12.788691 11.985802 11.092171 32 H 4.640214 4.713495 4.910131 4.908378 4.773795 33 H 4.002935 5.097154 6.033868 5.987218 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400646 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972040 4.904198 4.898647 3.934560 2.702865 37 H 7.373204 8.607115 9.286694 8.876025 7.729505 38 H 9.132996 10.292435 10.772443 10.196179 9.070986 39 H 11.197555 12.256460 12.573008 11.906947 10.862541 40 H 9.953291 10.702937 10.545681 9.652846 8.857245 41 H 7.525258 8.352809 8.289570 7.414318 6.509794 42 H 4.049010 5.000459 5.090786 4.175686 2.936388 43 H 4.385797 5.613218 6.100854 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549552 1.469592 0.000000 26 C 6.017359 4.726795 3.020260 2.506567 1.401971 27 C 7.216052 5.984801 4.403933 3.776174 2.422203 28 C 7.411035 6.328533 5.212081 4.262997 2.793625 29 C 6.470858 5.547500 4.963373 3.756133 2.422469 30 C 5.105434 4.162892 3.787024 2.477020 1.402691 31 C 8.790547 7.742589 6.616549 5.692885 4.223534 32 H 6.501454 7.733805 9.821228 9.944517 11.277495 33 H 4.635415 5.285581 6.666387 7.256885 8.706705 34 H 3.894499 4.639289 6.312099 6.646745 8.019773 35 H 6.067700 7.171104 9.302634 9.049694 10.103843 36 H 1.084611 2.091449 4.464418 3.868465 4.921171 37 H 4.847696 3.493985 1.082093 2.234591 2.934250 38 H 6.195703 4.838890 2.719188 2.743831 2.166940 39 H 8.151404 6.875377 5.063056 4.654782 3.407539 40 H 6.956498 6.192485 5.909177 4.626395 3.408206 41 H 4.477778 3.773646 4.057909 2.666283 2.149701 42 H 2.690727 3.866105 6.056704 5.867439 7.059316 43 H 2.820215 3.519235 5.223521 5.417533 6.738205 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410660 1.401862 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410231 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452131 3.717370 32 H 12.420407 13.664151 13.870038 12.863064 11.538413 33 H 9.557440 10.913754 11.474713 10.784900 9.411534 34 H 9.054554 10.335254 10.688814 9.836341 8.484090 35 H 11.390163 12.426283 12.313270 11.139771 9.978582 36 H 6.241291 7.313422 7.305264 6.220378 4.923236 37 H 2.887667 4.217662 5.257624 5.292793 4.303298 38 H 1.085140 2.132295 3.387755 3.879156 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879220 3.412938 2.158776 1.085084 2.150392 41 H 3.398695 3.878250 3.398026 2.148502 1.084675 42 H 8.225069 9.381015 9.523510 8.542072 7.259387 43 H 7.701649 8.964480 9.365192 8.597049 7.273629 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895949 4.163883 0.000000 34 H 12.076919 4.921631 3.519120 0.000000 35 H 13.528581 5.488200 6.994691 4.271828 0.000000 36 H 8.621901 6.661864 5.415044 4.527348 5.884894 37 H 6.589085 10.683056 7.294741 7.066502 10.235880 38 H 4.580394 12.427803 9.278496 8.987593 11.685083 39 H 2.670579 14.555067 11.632487 11.166625 13.417429 40 H 2.673299 13.200193 11.418768 10.337355 11.238901 41 H 4.597573 10.783642 8.981116 7.902387 9.074325 42 H 10.847438 4.590774 3.833081 4.505556 6.125109 43 H 10.742806 5.157643 2.779359 4.413969 7.179397 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589897 2.231012 0.000000 39 H 8.312694 4.667903 2.458134 0.000000 40 H 6.550925 6.316544 4.964169 4.306403 0.000000 41 H 4.122245 4.783352 4.303149 4.963180 2.484412 42 H 2.691286 7.031931 8.364461 10.294953 8.910081 43 H 3.393563 6.049977 7.616030 9.762986 9.160937 41 42 43 41 H 0.000000 42 H 6.560730 0.000000 43 H 6.801614 1.784663 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): 0.3397143 0.0578700 0.0550342 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 2815.7465376439 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017057109 Hartrees. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-106410.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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2141 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2773 94. Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0072 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 **** Warning!!: The largest alpha MO coefficient is 0.10285055D+02 **** Warning!!: The smallest alpha delta epsilon is 0.35547897D-01 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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= 4.7113, EpsInf= 2.0906) 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= 4.7113, EpsInf= 2.0906) 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= 2.18D+03 2.39D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 4.29D+02 4.29D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.77D+00 2.96D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.73D-02 1.80D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 7.63D-05 1.12D-03. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.28D-07 2.79D-05. 55 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.75D-10 8.81D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.09D-13 2.69D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 3.09D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 831 with 132 vectors. Isotropic polarizability for W= 0.000000 570.45 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 -- -89.04250 -24.75670 -24.75473 -19.23908 -14.46662 Alpha occ. eigenvalues -- -14.40856 -14.39728 -14.38330 -14.36575 -10.32700 Alpha occ. eigenvalues -- -10.31612 -10.30149 -10.29479 -10.29476 -10.29154 Alpha occ. eigenvalues -- -10.27893 -10.27817 -10.27637 -10.27489 -10.26770 Alpha occ. eigenvalues -- -10.26226 -10.25812 -10.25435 -10.25196 -10.25070 Alpha occ. eigenvalues -- -10.24819 -10.24287 -10.23058 -10.22368 -10.20466 Alpha occ. eigenvalues -- -8.05769 -6.00397 -6.00029 -5.99818 -1.24324 Alpha occ. eigenvalues -- -1.23545 -1.11177 -1.09657 -1.02440 -0.93850 Alpha occ. eigenvalues -- -0.93353 -0.90983 -0.89147 -0.87079 -0.85835 Alpha occ. eigenvalues -- -0.85630 -0.82758 -0.79540 -0.79359 -0.76733 Alpha occ. eigenvalues -- -0.75864 -0.73855 -0.68975 -0.67911 -0.65273 Alpha occ. eigenvalues -- -0.64981 -0.63405 -0.62663 -0.61939 -0.60882 Alpha occ. eigenvalues -- -0.59537 -0.58468 -0.56694 -0.56108 -0.54820 Alpha occ. eigenvalues -- -0.54038 -0.53123 -0.51868 -0.51162 -0.50860 Alpha occ. eigenvalues -- -0.49435 -0.48368 -0.47715 -0.47399 -0.46972 Alpha occ. eigenvalues -- -0.46732 -0.45814 -0.45499 -0.44855 -0.44630 Alpha occ. eigenvalues -- -0.43841 -0.43667 -0.43140 -0.42701 -0.42465 Alpha occ. eigenvalues -- -0.41950 -0.40057 -0.39909 -0.38624 -0.38538 Alpha occ. eigenvalues -- -0.38190 -0.37728 -0.37194 -0.36024 -0.35223 Alpha occ. eigenvalues -- -0.34377 -0.33670 -0.33503 -0.32591 -0.32070 Alpha occ. eigenvalues -- -0.30381 -0.29260 -0.29178 -0.27888 -0.27029 Alpha occ. eigenvalues -- -0.26658 -0.24405 -0.19468 Alpha virt. eigenvalues -- -0.15913 -0.07830 -0.03046 -0.01978 -0.00356 Alpha virt. eigenvalues -- 0.00303 0.00757 0.01028 0.02739 0.03205 Alpha virt. eigenvalues -- 0.05278 0.06282 0.08238 0.09627 0.10095 Alpha virt. eigenvalues -- 0.10603 0.11597 0.12442 0.13694 0.14061 Alpha virt. eigenvalues -- 0.14724 0.15093 0.15580 0.16285 0.16756 Alpha virt. eigenvalues -- 0.17111 0.17443 0.17600 0.18291 0.19025 Alpha virt. eigenvalues -- 0.19635 0.20120 0.20567 0.21820 0.22142 Alpha virt. eigenvalues -- 0.23044 0.23703 0.24712 0.25464 0.26651 Alpha virt. eigenvalues -- 0.27070 0.28389 0.29168 0.29819 0.30539 Alpha virt. eigenvalues -- 0.32028 0.32586 0.33961 0.34598 0.35086 Alpha virt. eigenvalues -- 0.35934 0.36897 0.38295 0.39754 0.40064 Alpha virt. eigenvalues -- 0.41022 0.43266 0.44260 0.45030 0.46447 Alpha virt. eigenvalues -- 0.47371 0.48388 0.49240 0.49443 0.49912 Alpha virt. eigenvalues -- 0.50418 0.51195 0.52221 0.52886 0.53102 Alpha virt. eigenvalues -- 0.53545 0.53776 0.54495 0.54735 0.55596 Alpha virt. eigenvalues -- 0.55883 0.56352 0.56988 0.57436 0.57634 Alpha virt. eigenvalues -- 0.58485 0.59049 0.59336 0.59642 0.59944 Alpha virt. eigenvalues -- 0.60989 0.61283 0.61929 0.62226 0.62519 Alpha virt. eigenvalues -- 0.63790 0.64188 0.64945 0.65691 0.66151 Alpha virt. eigenvalues -- 0.66384 0.66706 0.66829 0.67317 0.68130 Alpha virt. eigenvalues -- 0.70267 0.70355 0.70984 0.71299 0.72310 Alpha virt. eigenvalues -- 0.72401 0.72644 0.73606 0.74721 0.75811 Alpha virt. eigenvalues -- 0.76528 0.76891 0.77298 0.77515 0.78362 Alpha virt. eigenvalues -- 0.78664 0.78873 0.79731 0.80021 0.80739 Alpha virt. eigenvalues -- 0.82077 0.82361 0.83019 0.83266 0.83877 Alpha virt. eigenvalues -- 0.84136 0.84720 0.85494 0.86223 0.86453 Alpha virt. eigenvalues -- 0.86781 0.87550 0.88136 0.88296 0.88823 Alpha virt. eigenvalues -- 0.89839 0.89989 0.90506 0.91450 0.92397 Alpha virt. eigenvalues -- 0.92637 0.93590 0.94350 0.95034 0.96070 Alpha virt. eigenvalues -- 0.97614 0.98594 0.98747 1.00174 1.01226 Alpha virt. eigenvalues -- 1.01818 1.02525 1.04075 1.05192 1.06173 Alpha virt. eigenvalues -- 1.07163 1.09886 1.10279 1.10888 1.12604 Alpha virt. eigenvalues -- 1.13244 1.15137 1.16095 1.16449 1.17952 Alpha virt. eigenvalues -- 1.19161 1.21144 1.21309 1.22220 1.22469 Alpha virt. eigenvalues -- 1.22894 1.24065 1.24778 1.25248 1.26889 Alpha virt. eigenvalues -- 1.27120 1.29133 1.29728 1.30260 1.31435 Alpha virt. eigenvalues -- 1.31698 1.33021 1.34810 1.35222 1.35415 Alpha virt. eigenvalues -- 1.36061 1.36475 1.37008 1.37606 1.38304 Alpha virt. eigenvalues -- 1.38863 1.40068 1.40946 1.41985 1.42818 Alpha virt. eigenvalues -- 1.43493 1.43889 1.45621 1.46728 1.46951 Alpha virt. eigenvalues -- 1.47423 1.48583 1.49624 1.49707 1.50326 Alpha virt. eigenvalues -- 1.51588 1.52021 1.53290 1.53829 1.56461 Alpha virt. eigenvalues -- 1.57814 1.58947 1.61658 1.62661 1.63877 Alpha virt. eigenvalues -- 1.66263 1.66535 1.68360 1.70032 1.71676 Alpha virt. eigenvalues -- 1.72404 1.74349 1.75662 1.76106 1.76963 Alpha virt. eigenvalues -- 1.77403 1.78026 1.79026 1.79599 1.80507 Alpha virt. eigenvalues -- 1.81529 1.81965 1.82983 1.83543 1.84549 Alpha virt. eigenvalues -- 1.85116 1.86994 1.87824 1.88286 1.88531 Alpha virt. eigenvalues -- 1.89272 1.90750 1.91157 1.91699 1.91871 Alpha virt. eigenvalues -- 1.92732 1.92853 1.94620 1.95450 1.95706 Alpha virt. eigenvalues -- 1.95853 1.96614 1.97069 1.98125 1.99410 Alpha virt. eigenvalues -- 2.00001 2.00977 2.02119 2.02613 2.03042 Alpha virt. eigenvalues -- 2.04464 2.05446 2.05653 2.06217 2.06839 Alpha virt. eigenvalues -- 2.08186 2.09112 2.10071 2.10566 2.10804 Alpha virt. eigenvalues -- 2.12598 2.13530 2.14772 2.16246 2.16961 Alpha virt. eigenvalues -- 2.19032 2.19977 2.21726 2.22560 2.24222 Alpha virt. eigenvalues -- 2.24413 2.25440 2.26314 2.27305 2.27636 Alpha virt. eigenvalues -- 2.28409 2.30260 2.30622 2.30747 2.31546 Alpha virt. eigenvalues -- 2.32104 2.32784 2.34574 2.35915 2.36731 Alpha virt. eigenvalues -- 2.37577 2.38610 2.38709 2.39302 2.39972 Alpha virt. eigenvalues -- 2.41558 2.42601 2.43554 2.43966 2.44821 Alpha virt. eigenvalues -- 2.46953 2.47188 2.48051 2.49091 2.49611 Alpha virt. eigenvalues -- 2.50116 2.51079 2.51628 2.52772 2.52793 Alpha virt. eigenvalues -- 2.54470 2.55387 2.56756 2.58022 2.59552 Alpha virt. eigenvalues -- 2.59826 2.60613 2.61378 2.62700 2.63528 Alpha virt. eigenvalues -- 2.63686 2.63888 2.64280 2.65375 2.66285 Alpha virt. eigenvalues -- 2.67442 2.67720 2.69615 2.70392 2.70796 Alpha virt. eigenvalues -- 2.71903 2.74243 2.76497 2.76896 2.78307 Alpha virt. eigenvalues -- 2.80256 2.82101 2.82378 2.82917 2.83184 Alpha virt. eigenvalues -- 2.84693 2.87422 2.88921 2.90623 2.93731 Alpha virt. eigenvalues -- 2.95286 2.96099 2.97346 2.98738 3.04328 Alpha virt. eigenvalues -- 3.04543 3.06802 3.07357 3.09107 3.12838 Alpha virt. eigenvalues -- 3.14692 3.16425 3.18469 3.18886 3.21342 Alpha virt. eigenvalues -- 3.24946 3.26379 3.30351 3.33066 3.35680 Alpha virt. eigenvalues -- 3.38685 3.41090 3.41946 3.43923 3.44722 Alpha virt. eigenvalues -- 3.48965 3.51354 3.51744 3.57568 3.67722 Alpha virt. eigenvalues -- 3.81809 3.83425 3.94826 4.04123 4.05133 Alpha virt. eigenvalues -- 4.05969 4.10554 4.12258 4.13142 4.15239 Alpha virt. eigenvalues -- 4.15968 4.17811 4.18835 4.23054 4.25973 Alpha virt. eigenvalues -- 4.29193 4.33640 4.34542 4.40097 4.42162 Alpha virt. eigenvalues -- 4.42699 4.43650 4.47867 4.53108 4.62721 Alpha virt. eigenvalues -- 4.65804 4.71286 4.79227 4.90593 5.22922 Alpha virt. eigenvalues -- 5.51641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.237832 -0.000000 -0.000003 0.022734 -0.000948 0.000000 2 F -0.000000 9.103039 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.141947 0.000009 0.000001 -0.000000 4 O 0.022734 0.000000 0.000009 8.207147 0.288681 -0.000065 5 H -0.000948 0.000000 0.000001 0.288681 0.379472 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000065 0.000006 6.769112 7 N -0.000000 0.000000 -0.000035 0.000156 0.000003 -0.066925 8 N -0.000027 0.000000 -0.000500 -0.002809 -0.000179 -0.076591 9 N -0.073568 -0.000000 -0.000006 0.000239 0.000004 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000017 -0.000003 0.000002 0.447189 12 C 0.000005 -0.000000 -0.000013 0.002841 -0.000372 0.504599 13 C -0.000069 0.000000 -0.002042 -0.067956 0.008435 0.005787 14 C -0.002118 -0.000020 -0.002542 0.195132 -0.025195 -0.000073 15 C 0.000855 0.004307 -0.062214 -0.035769 -0.005040 -0.000211 16 C -0.000024 -0.041097 0.002092 -0.004030 0.003747 -0.000508 17 C -0.000008 0.274515 0.000098 0.000926 -0.000003 -0.000077 18 C 0.000001 -0.042181 0.001922 -0.000007 -0.000030 0.000000 19 C -0.000002 0.004033 -0.039007 -0.000084 0.000013 0.000004 20 C -0.000065 0.000046 0.244410 0.002555 0.000411 0.000030 21 C -0.073930 0.000000 -0.002508 -0.055317 -0.003806 -0.000002 22 C 0.264532 0.000000 0.000845 -0.007608 0.001261 0.000000 23 C 0.305885 0.000000 0.000000 0.000616 -0.000146 0.000000 24 C -0.072848 0.000000 -0.000000 0.000027 -0.000002 -0.000000 25 C 0.001958 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000142 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000134 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.041417 33 H 0.000030 0.000000 0.000000 0.005113 -0.000195 -0.029637 34 H -0.000054 -0.000876 -0.000014 0.008037 0.000672 0.000065 35 H -0.000000 0.000157 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004191 -0.000000 0.018703 0.002625 -0.000030 -0.000000 37 H -0.027425 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000003 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000087 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000021 -0.000000 0.011907 0.002852 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0.000530 -0.000070 16 C -0.001178 0.004228 0.000000 0.000000 0.000561 0.003238 17 C 0.000203 -0.000240 -0.000000 0.000000 0.000472 -0.000021 18 C -0.000162 0.000060 0.000000 0.000000 0.000019 0.000004 19 C 0.000098 -0.000304 -0.000001 0.000000 0.000004 -0.000036 20 C 0.004037 -0.002658 -0.000019 0.000000 0.000016 -0.000025 21 C -0.000137 0.004994 -0.047996 0.000000 -0.000007 0.000344 22 C -0.000001 -0.000013 0.373775 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109880 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.461343 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064883 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004918 -0.000091 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000115 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.098346 0.000000 0.000000 29 C -0.000000 0.000000 0.000619 -0.000062 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009640 -0.000090 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.884259 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0.001105 0.005143 -0.040957 0.245217 -0.041173 0.004775 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 -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004569 0.002339 0.000070 0.000001 0.000001 -0.000167 38 H -0.035532 0.373518 -0.029917 0.003309 0.000502 0.004235 39 H 0.002594 -0.027675 0.379730 -0.037891 0.003724 0.000525 40 H 0.002731 0.000463 0.003801 -0.038839 0.380438 -0.027606 41 H -0.038586 0.004246 0.000445 0.003383 -0.032319 0.377873 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 0.000030 -0.000054 -0.000000 0.004191 2 F 0.000000 -0.000000 0.000000 -0.000876 0.000157 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000009 0.018703 4 O 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-0.038586 0.000000 26 C 0.002339 0.373518 -0.027675 0.000463 0.004246 0.000000 27 C 0.000070 -0.029917 0.379730 0.003801 0.000445 -0.000000 28 C 0.000001 0.003309 -0.037891 -0.038839 0.003383 0.000000 29 C 0.000001 0.000502 0.003724 0.380438 -0.032319 -0.000000 30 C -0.000167 0.004235 0.000525 -0.027606 0.377873 -0.000000 31 C 0.000000 -0.000198 -0.005208 -0.005364 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000091 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000072 0.000440 37 H 0.444721 0.002365 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002365 0.531414 -0.004087 0.000014 -0.000126 0.000000 39 H -0.000002 -0.004087 0.511236 -0.000125 0.000014 0.000000 40 H 0.000000 0.000014 -0.000125 0.510942 -0.003941 0.000000 41 H -0.000008 -0.000126 0.000014 -0.003941 0.509990 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485479 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017114 43 1 S 0.000984 2 F -0.000000 3 F 0.000143 4 O -0.001528 5 H -0.000281 6 N 0.000081 7 N 0.002590 8 N -0.035753 9 N -0.000021 10 N 0.000000 11 C -0.000236 12 C -0.000757 13 C 0.385138 14 C -0.039768 15 C 0.005917 16 C 0.000032 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000019 21 C -0.002104 22 C 0.001070 23 C -0.000002 24 C -0.000001 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 0.000005 33 H 0.001017 34 H -0.000009 35 H -0.000000 36 H 0.000072 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017114 43 H 0.507293 Mulliken charges: 1 1 S 0.411726 2 F -0.301918 3 F -0.313200 4 O -0.564514 5 H 0.353717 6 N -0.511188 7 N -0.279947 8 N -0.298135 9 N -0.496958 10 N -0.520688 11 C 0.189917 12 C 0.281405 13 C -0.072609 14 C 0.145763 15 C -0.012989 16 C -0.229255 17 C 0.350981 18 C -0.229049 19 C -0.165687 20 C 0.311860 21 C -0.078876 22 C 0.048094 23 C -0.358268 24 C 0.287665 25 C 0.054664 26 C -0.151629 27 C -0.114190 28 C 0.048296 29 C -0.108416 30 C -0.133918 31 C 0.282858 32 H 0.163702 33 H 0.185563 34 H 0.156506 35 H 0.153282 36 H 0.213554 37 H 0.222191 38 H 0.160240 39 H 0.176785 40 H 0.177126 41 H 0.174862 42 H 0.197463 43 H 0.193216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.411726 2 F -0.301918 3 F -0.313200 4 O -0.210796 6 N -0.511188 7 N -0.279947 8 N -0.298135 9 N -0.496958 10 N -0.520688 11 C 0.353619 12 C 0.466968 13 C 0.318070 14 C 0.145763 15 C -0.012989 16 C -0.072748 17 C 0.350981 18 C -0.075767 19 C -0.165687 20 C 0.311860 21 C 0.134678 22 C 0.048094 23 C -0.136077 24 C 0.287665 25 C 0.054664 26 C 0.008610 27 C 0.062595 28 C 0.048296 29 C 0.068709 30 C 0.040943 31 C 0.282858 APT charges: 1 1 S 0.390320 2 F -0.779903 3 F -0.328237 4 O -0.495163 5 H 0.223031 6 N -0.581392 7 N -0.297806 8 N -0.389638 9 N -0.003262 10 N -0.571516 11 C 0.289785 12 C 0.396047 13 C 0.515431 14 C 0.053906 15 C 0.370730 16 C -0.268898 17 C 0.759409 18 C 0.559790 19 C -0.817071 20 C 0.103021 21 C 0.509807 22 C -0.025965 23 C -0.655204 24 C -0.087716 25 C 0.207317 26 C -0.182913 27 C 0.052226 28 C -0.094886 29 C 0.008977 30 C -0.211710 31 C 0.465176 32 H 0.074855 33 H 0.118501 34 H 0.116410 35 H -0.042078 36 H 0.074303 37 H 0.166438 38 H 0.090354 39 H 0.059470 40 H 0.063150 41 H 0.109554 42 H 0.061906 43 H -0.006553 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.390320 2 F -0.779903 3 F -0.328237 4 O -0.272132 6 N -0.581392 7 N -0.297806 8 N -0.389638 9 N -0.003262 10 N -0.571516 11 C 0.364640 12 C 0.514547 13 C 0.570784 14 C 0.053906 15 C 0.370730 16 C -0.152488 17 C 0.759409 18 C 0.517712 19 C -0.817071 20 C 0.103021 21 C 0.584110 22 C -0.025965 23 C -0.488766 24 C -0.087716 25 C 0.207317 26 C -0.092559 27 C 0.111695 28 C -0.094886 29 C 0.072127 30 C -0.102157 31 C 0.465176 Electronic spatial extent (au): = 101914.9598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2137 Y= -8.7494 Z= 5.7013 Tot= 10.4452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.6388 YY= -305.4145 ZZ= -186.2751 XY= -10.9728 XZ= 36.0133 YZ= -37.4080 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.8040 YY= -80.9717 ZZ= 38.1677 XY= -10.9728 XZ= 36.0133 YZ= -37.4080 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.0270 YYY= -5516.9623 ZZZ= -5147.5946 XYY= -559.9109 XXY= -1398.3143 XXZ= -1156.5984 XZZ= 46.1549 YZZ= -2304.4753 YYZ= -2016.7097 XYZ= 170.1841 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7438.3918 YYYY= -79342.1761 ZZZZ= -109632.5161 XXXY= -8360.2682 XXXZ= -5478.3842 YYYX= -10581.1970 YYYZ= -37483.8675 ZZZX= -1087.2847 ZZZY= -51214.3238 XXYY= -12405.8554 XXZZ= -12481.8572 YYZZ= -35402.0598 XXYZ= -9057.7862 YYXZ= -1237.7597 ZZXY= -248.7389 N-N= 2.815701705711D+03 E-N=-9.736583316265D+03 KE= 1.741030142782D+03 Exact polarizability: 203.996 -51.769 460.717 0.468-237.0061046.641 Approx polarizability: 297.719-212.4211329.205 242.185********2414.938 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 --- -6.3393 -2.9796 0.0016 0.0020 0.0022 0.9107 Low frequencies --- 10.5088 12.4520 28.0108 Diagonal vibrational polarizability: 236.2580832 176.5856799 284.0790622 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 -- 10.2924 12.3394 27.9893 Red. masses -- 3.8253 9.7518 8.6645 Frc consts -- 0.0002 0.0009 0.0040 IR Inten -- 0.0682 0.6439 2.7290 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.07 -0.02 0.01 0.19 0.07 0.03 2 9 0.00 0.05 -0.01 -0.21 0.04 0.26 0.03 0.06 -0.07 3 9 0.03 -0.00 0.00 0.18 -0.04 -0.01 -0.04 0.07 -0.01 4 8 -0.04 0.00 -0.00 0.11 -0.03 -0.00 -0.08 0.07 0.01 5 1 -0.04 0.02 0.01 0.11 -0.03 0.02 -0.08 0.09 0.06 6 7 -0.03 -0.03 0.00 -0.09 0.02 -0.13 -0.08 -0.22 0.07 7 7 0.01 -0.03 0.00 -0.02 0.00 -0.09 -0.09 -0.14 -0.09 8 7 -0.01 -0.03 0.00 0.03 -0.01 -0.10 -0.06 -0.07 -0.01 9 7 0.00 0.01 0.00 0.12 -0.01 -0.00 0.05 0.05 0.03 10 7 -0.04 -0.02 0.00 -0.24 0.04 -0.11 -0.24 -0.14 0.00 11 6 -0.00 -0.04 0.00 -0.09 0.02 -0.11 -0.10 -0.23 -0.04 12 6 -0.03 -0.03 0.00 -0.02 -0.00 -0.12 -0.05 -0.12 0.09 13 6 -0.01 -0.03 0.00 0.11 -0.04 -0.08 -0.05 0.03 -0.03 14 6 -0.01 -0.00 -0.00 0.13 -0.03 0.00 -0.05 0.07 -0.01 15 6 0.00 0.01 -0.00 0.06 -0.01 0.07 -0.03 0.07 -0.02 16 6 -0.01 0.02 -0.01 -0.04 0.01 0.13 -0.02 0.06 -0.03 17 6 0.01 0.04 -0.01 -0.11 0.02 0.19 0.02 0.06 -0.06 18 6 0.03 0.04 -0.01 -0.09 0.03 0.20 0.04 0.06 -0.07 19 6 0.04 0.02 -0.01 0.01 0.01 0.13 0.02 0.06 -0.06 20 6 0.03 0.01 -0.00 0.08 -0.01 0.06 -0.02 0.06 -0.03 21 6 -0.01 0.00 -0.00 0.18 -0.03 0.01 -0.03 0.08 -0.00 22 6 -0.01 0.00 0.00 0.13 -0.02 0.01 0.06 0.07 0.02 23 6 0.01 0.01 0.01 0.02 -0.01 -0.01 0.23 0.05 0.04 24 6 0.02 0.01 0.00 0.06 -0.01 -0.01 0.13 0.04 0.03 25 6 0.01 0.01 0.00 0.01 0.01 -0.03 0.09 0.01 0.03 26 6 0.24 0.04 0.05 -0.03 0.02 -0.02 -0.00 -0.02 0.00 27 6 0.23 0.04 0.05 -0.09 0.03 -0.04 -0.08 -0.06 -0.01 28 6 -0.01 -0.01 0.00 -0.11 0.03 -0.07 -0.06 -0.06 0.02 29 6 -0.23 -0.04 -0.04 -0.07 0.01 -0.07 0.05 -0.02 0.06 30 6 -0.22 -0.03 -0.04 -0.01 0.01 -0.05 0.12 0.01 0.06 31 6 -0.02 -0.02 0.00 -0.18 0.03 -0.09 -0.15 -0.10 0.01 32 1 0.01 -0.04 0.00 -0.14 0.04 -0.10 -0.13 -0.30 -0.08 33 1 -0.05 -0.03 0.00 0.01 -0.01 -0.13 -0.03 -0.08 0.16 34 1 -0.02 0.03 -0.01 -0.07 0.01 0.13 -0.03 0.06 -0.02 35 1 0.05 0.05 -0.01 -0.15 0.04 0.27 0.07 0.06 -0.11 36 1 -0.00 0.00 -0.00 0.22 -0.03 0.02 -0.07 0.08 -0.01 37 1 -0.00 0.01 0.01 -0.03 -0.00 -0.01 0.32 0.04 0.05 38 1 0.44 0.08 0.08 -0.01 0.02 -0.00 -0.04 -0.03 -0.02 39 1 0.41 0.07 0.08 -0.11 0.04 -0.04 -0.16 -0.09 -0.03 40 1 -0.41 -0.08 -0.07 -0.09 0.01 -0.10 0.07 -0.02 0.08 41 1 -0.39 -0.06 -0.07 0.01 -0.00 -0.06 0.19 0.04 0.09 42 1 0.01 -0.03 0.00 0.13 -0.04 -0.08 -0.04 0.04 -0.10 43 1 -0.02 -0.04 0.00 0.14 -0.06 -0.12 -0.05 0.07 0.02 4 5 6 A A A Frequencies -- 30.6261 41.7190 46.5793 Red. masses -- 8.3516 6.9217 9.5302 Frc consts -- 0.0046 0.0071 0.0122 IR Inten -- 0.5538 1.3172 2.0529 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.05 -0.07 0.13 -0.05 0.04 0.07 -0.11 0.00 2 9 -0.20 0.01 0.13 -0.18 0.09 0.02 0.11 0.14 -0.10 3 9 0.01 0.05 -0.08 0.03 -0.06 -0.05 -0.16 0.02 0.22 4 8 0.05 0.06 -0.02 -0.14 -0.04 -0.04 0.01 -0.02 -0.06 5 1 0.06 0.03 -0.06 -0.14 -0.03 0.03 0.02 -0.03 -0.05 6 7 0.31 -0.19 0.15 0.13 0.09 0.01 0.11 -0.08 0.05 7 7 0.03 -0.09 -0.06 0.18 0.02 0.13 -0.15 -0.03 -0.06 8 7 0.07 -0.01 0.04 -0.02 -0.02 0.05 -0.00 0.00 0.00 9 7 -0.04 0.04 -0.04 -0.07 -0.05 -0.02 -0.01 -0.12 -0.01 10 7 0.10 -0.09 0.03 -0.05 0.09 -0.06 0.05 0.26 -0.14 11 6 0.17 -0.20 0.01 0.25 0.09 0.10 -0.07 -0.08 -0.02 12 6 0.24 -0.08 0.16 -0.04 0.02 -0.02 0.15 -0.03 0.07 13 6 0.02 0.09 0.00 -0.09 -0.08 0.05 -0.02 0.03 -0.01 14 6 0.02 0.06 -0.02 -0.11 -0.05 -0.03 -0.01 -0.02 -0.01 15 6 -0.01 0.04 -0.02 -0.06 -0.02 -0.05 -0.03 0.02 0.03 16 6 -0.06 0.03 0.03 -0.12 0.02 -0.03 0.05 0.06 -0.05 17 6 -0.14 0.02 0.08 -0.11 0.06 -0.01 0.03 0.11 -0.01 18 6 -0.15 0.02 0.07 -0.02 0.05 -0.02 -0.07 0.11 0.13 19 6 -0.09 0.03 0.01 0.03 0.01 -0.04 -0.14 0.08 0.21 20 6 -0.03 0.04 -0.03 0.01 -0.02 -0.05 -0.11 0.04 0.16 21 6 -0.01 0.06 -0.03 -0.14 -0.04 -0.04 -0.01 -0.08 0.01 22 6 -0.03 0.05 -0.04 -0.05 -0.05 -0.01 0.01 -0.11 -0.01 23 6 -0.07 0.03 -0.07 0.18 -0.04 0.05 0.06 -0.11 0.01 24 6 -0.05 0.03 -0.05 0.05 -0.04 0.02 0.01 -0.12 -0.01 25 6 -0.04 0.01 -0.04 0.04 -0.02 0.01 -0.00 -0.07 -0.03 26 6 -0.00 -0.01 -0.05 0.01 -0.00 0.02 -0.00 -0.02 0.02 27 6 0.03 -0.03 -0.04 -0.01 0.02 0.01 0.00 0.06 -0.00 28 6 0.02 -0.04 -0.01 0.00 0.03 -0.02 0.01 0.07 -0.08 29 6 -0.02 -0.02 0.00 0.04 0.01 -0.03 -0.00 0.00 -0.13 30 6 -0.05 0.00 -0.01 0.06 -0.02 -0.02 -0.01 -0.06 -0.10 31 6 0.06 -0.06 0.01 -0.02 0.06 -0.04 0.03 0.16 -0.11 32 1 0.17 -0.28 -0.03 0.41 0.14 0.15 -0.16 -0.11 -0.05 33 1 0.31 -0.03 0.25 -0.18 -0.00 -0.09 0.28 -0.02 0.12 34 1 -0.06 0.03 0.04 -0.19 0.02 -0.01 0.12 0.06 -0.14 35 1 -0.21 0.01 0.12 -0.01 0.09 -0.01 -0.09 0.13 0.16 36 1 -0.00 0.06 -0.03 -0.21 -0.04 -0.05 -0.05 -0.08 0.05 37 1 -0.09 0.03 -0.09 0.31 -0.04 0.09 0.09 -0.12 0.01 38 1 0.00 -0.01 -0.07 -0.01 -0.01 0.04 -0.01 -0.02 0.07 39 1 0.05 -0.05 -0.04 -0.04 0.03 0.01 0.01 0.10 0.03 40 1 -0.02 -0.03 0.03 0.05 0.01 -0.05 -0.00 0.01 -0.18 41 1 -0.07 0.01 -0.00 0.08 -0.03 -0.03 -0.01 -0.11 -0.14 42 1 -0.02 0.12 -0.06 -0.07 -0.10 0.11 -0.06 0.05 -0.03 43 1 0.02 0.16 0.07 -0.15 -0.13 0.06 0.01 0.07 0.00 7 8 9 A A A Frequencies -- 59.7007 76.3268 90.2424 Red. masses -- 10.0130 6.1294 8.1280 Frc consts -- 0.0210 0.0210 0.0390 IR Inten -- 0.7364 0.7715 0.4544 Atom AN X Y Z X Y Z X Y Z 1 16 0.25 0.01 0.04 0.05 0.03 0.00 -0.05 -0.02 -0.10 2 9 -0.03 0.00 0.06 0.08 -0.02 -0.03 -0.04 -0.09 0.10 3 9 0.11 0.00 -0.05 -0.10 0.04 0.07 -0.04 0.12 -0.04 4 8 0.05 0.03 0.02 -0.00 0.01 0.02 0.05 0.11 0.05 5 1 0.05 0.00 0.08 -0.01 0.04 0.01 0.06 0.09 -0.02 6 7 -0.12 -0.02 0.02 -0.10 -0.05 -0.06 -0.22 -0.05 0.12 7 7 -0.07 -0.00 -0.01 0.29 -0.07 -0.01 0.16 -0.00 0.05 8 7 0.00 0.01 0.02 -0.00 -0.06 -0.04 0.02 0.05 0.09 9 7 -0.20 -0.01 -0.04 0.02 0.04 -0.01 0.04 -0.08 0.04 10 7 0.38 0.05 0.08 0.10 -0.05 0.05 -0.04 0.23 -0.17 11 6 -0.15 -0.02 -0.01 0.22 -0.06 -0.02 0.01 -0.06 0.07 12 6 -0.03 0.00 0.04 -0.23 -0.05 -0.08 -0.20 0.03 0.13 13 6 0.03 0.03 0.02 0.03 -0.03 -0.04 0.02 0.14 0.07 14 6 0.03 0.03 0.02 0.03 0.01 -0.01 0.02 0.11 0.05 15 6 0.03 0.02 0.01 0.02 0.01 0.00 0.01 0.08 0.02 16 6 -0.01 0.01 0.05 0.08 -0.00 -0.04 0.00 0.03 0.07 17 6 0.02 0.01 0.02 0.00 -0.01 0.01 -0.00 -0.03 0.03 18 6 0.09 0.00 -0.04 -0.14 -0.00 0.11 0.04 -0.04 -0.08 19 6 0.12 0.01 -0.07 -0.18 0.01 0.14 0.04 0.01 -0.12 20 6 0.08 0.01 -0.03 -0.08 0.02 0.07 0.01 0.07 -0.05 21 6 -0.04 0.03 0.00 0.06 0.02 -0.00 0.00 0.07 0.05 22 6 -0.03 0.01 -0.00 0.05 0.03 -0.00 0.01 -0.01 0.01 23 6 0.12 -0.02 0.01 0.00 0.04 -0.01 -0.03 -0.11 -0.08 24 6 -0.13 -0.03 -0.03 -0.01 0.04 -0.02 0.03 -0.12 -0.01 25 6 -0.22 -0.04 -0.05 -0.05 0.03 -0.03 0.04 -0.14 -0.00 26 6 -0.21 -0.04 -0.05 -0.06 0.01 -0.04 0.04 -0.10 0.02 27 6 -0.13 -0.03 -0.03 -0.05 -0.00 -0.03 0.04 -0.05 0.01 28 6 -0.08 -0.02 -0.02 -0.04 -0.00 -0.01 0.04 -0.05 -0.05 29 6 -0.17 -0.04 -0.04 -0.06 0.01 -0.00 0.05 -0.08 -0.07 30 6 -0.24 -0.05 -0.05 -0.07 0.02 -0.01 0.05 -0.13 -0.05 31 6 0.15 0.02 0.03 0.03 -0.02 0.02 0.01 0.06 -0.10 32 1 -0.22 -0.04 -0.02 0.41 -0.07 0.00 0.07 -0.12 0.05 33 1 0.01 0.01 0.06 -0.49 -0.04 -0.11 -0.35 0.07 0.17 34 1 -0.06 0.01 0.09 0.17 -0.01 -0.09 -0.01 0.03 0.12 35 1 0.11 0.01 -0.05 -0.21 -0.02 0.17 0.06 -0.07 -0.13 36 1 -0.13 0.03 -0.02 0.07 0.02 -0.01 -0.00 0.06 0.11 37 1 0.25 -0.03 0.03 -0.01 0.04 -0.02 -0.05 -0.13 -0.13 38 1 -0.23 -0.05 -0.05 -0.05 0.02 -0.05 0.04 -0.11 0.05 39 1 -0.09 -0.02 -0.03 -0.04 -0.01 -0.04 0.04 -0.02 0.03 40 1 -0.14 -0.03 -0.03 -0.06 0.01 0.01 0.04 -0.08 -0.11 41 1 -0.27 -0.05 -0.06 -0.07 0.04 -0.00 0.05 -0.16 -0.08 42 1 0.03 0.03 0.00 0.04 -0.02 -0.09 -0.01 0.16 0.00 43 1 0.03 0.04 0.02 0.03 -0.01 -0.03 0.03 0.20 0.13 10 11 12 A A A Frequencies -- 102.1857 128.2713 138.6799 Red. masses -- 6.8082 7.8625 9.7421 Frc consts -- 0.0419 0.0762 0.1104 IR Inten -- 2.8047 1.4226 1.2843 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 -0.03 0.07 -0.05 -0.02 -0.03 -0.01 2 9 -0.04 -0.02 0.03 0.06 -0.02 -0.08 -0.17 0.03 0.07 3 9 -0.11 0.04 0.07 0.11 0.01 -0.18 -0.21 -0.01 0.18 4 8 -0.03 0.02 0.01 -0.18 0.02 0.03 -0.03 -0.03 -0.03 5 1 -0.03 0.01 0.10 -0.20 0.13 0.03 -0.03 -0.02 -0.05 6 7 0.19 -0.02 -0.10 0.06 0.05 -0.00 -0.10 0.03 0.09 7 7 -0.01 0.01 -0.16 -0.09 -0.01 0.11 0.01 0.00 0.14 8 7 -0.13 0.03 -0.15 0.01 -0.07 0.05 0.10 -0.02 0.13 9 7 0.15 -0.03 0.09 0.25 0.04 0.10 0.28 0.01 0.01 10 7 0.08 0.10 0.04 0.15 0.20 -0.03 0.18 -0.26 0.07 11 6 0.18 -0.02 -0.13 -0.06 0.06 0.07 -0.10 0.03 0.12 12 6 0.00 0.01 -0.11 0.09 -0.03 -0.01 0.03 -0.00 0.10 13 6 -0.07 0.05 -0.13 -0.02 -0.14 0.05 0.01 -0.03 0.10 14 6 -0.03 0.02 0.02 -0.05 0.01 0.00 -0.02 -0.03 -0.02 15 6 -0.09 0.04 0.06 0.01 0.01 -0.04 0.02 -0.03 -0.05 16 6 -0.11 0.02 0.08 0.03 0.01 -0.06 0.01 -0.01 -0.06 17 6 -0.01 -0.00 -0.01 -0.02 -0.00 -0.03 -0.02 0.01 -0.03 18 6 0.15 -0.01 -0.15 -0.15 -0.00 0.05 0.10 -0.00 -0.11 19 6 0.12 0.00 -0.13 -0.13 -0.00 0.03 0.08 -0.01 -0.08 20 6 -0.03 0.03 0.00 -0.00 0.01 -0.06 -0.03 -0.02 -0.00 21 6 0.10 -0.01 0.07 0.06 0.06 0.02 0.06 -0.04 -0.02 22 6 0.12 -0.02 0.08 0.14 0.08 0.05 0.17 -0.03 0.00 23 6 -0.06 -0.03 0.03 0.03 0.01 -0.03 0.00 0.01 -0.01 24 6 0.03 -0.03 0.06 0.15 0.00 0.05 0.15 0.03 -0.01 25 6 -0.03 -0.04 0.05 0.05 -0.05 0.04 0.06 0.07 -0.06 26 6 -0.05 -0.03 0.06 -0.03 -0.07 0.02 -0.01 0.08 -0.07 27 6 -0.08 -0.02 0.05 -0.12 -0.09 0.01 -0.11 0.09 -0.11 28 6 -0.07 -0.02 0.04 -0.14 -0.10 0.00 -0.12 0.09 -0.14 29 6 -0.08 -0.03 0.03 -0.13 -0.10 0.01 -0.09 0.08 -0.14 30 6 -0.06 -0.04 0.04 -0.04 -0.07 0.03 0.00 0.07 -0.12 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.00 -0.01 -0.01 -0.08 32 1 0.30 -0.05 -0.12 -0.11 0.12 0.10 -0.18 0.05 0.12 33 1 -0.05 0.03 -0.10 0.17 -0.07 -0.06 0.06 -0.01 0.09 34 1 -0.18 0.02 0.15 0.10 0.01 -0.09 -0.03 -0.01 -0.05 35 1 0.29 -0.00 -0.28 -0.23 -0.01 0.12 0.19 0.01 -0.18 36 1 0.15 -0.02 0.09 0.15 0.07 0.00 0.08 -0.04 -0.00 37 1 -0.16 -0.03 0.01 -0.06 -0.00 -0.08 -0.12 0.03 -0.02 38 1 -0.04 -0.03 0.07 0.00 -0.07 0.02 0.02 0.08 -0.05 39 1 -0.08 -0.01 0.06 -0.15 -0.10 -0.00 -0.14 0.11 -0.10 40 1 -0.09 -0.03 0.01 -0.16 -0.10 0.00 -0.12 0.08 -0.17 41 1 -0.05 -0.05 0.03 -0.01 -0.06 0.04 0.04 0.05 -0.13 42 1 -0.09 0.07 -0.18 0.08 -0.18 0.14 -0.01 -0.03 0.13 43 1 0.01 0.09 -0.16 -0.12 -0.25 0.03 -0.05 -0.04 0.14 13 14 15 A A A Frequencies -- 159.6162 163.2178 178.9620 Red. masses -- 7.9093 8.7053 9.1516 Frc consts -- 0.1187 0.1366 0.1727 IR Inten -- 8.5303 11.7876 3.4357 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.11 -0.07 -0.02 0.07 0.01 0.05 -0.11 0.10 2 9 -0.03 -0.09 0.16 -0.18 0.13 -0.04 -0.12 -0.03 0.07 3 9 -0.15 0.06 0.20 -0.11 -0.15 0.14 -0.10 0.25 -0.09 4 8 -0.18 0.01 0.08 0.18 -0.08 -0.07 -0.05 0.02 -0.17 5 1 -0.20 0.14 0.11 0.20 -0.17 -0.17 -0.08 0.10 0.01 6 7 0.09 0.05 -0.09 -0.09 -0.01 0.01 -0.05 0.01 -0.06 7 7 -0.08 -0.05 0.09 0.08 0.01 -0.03 0.04 -0.04 0.03 8 7 -0.02 -0.14 -0.00 0.12 0.03 0.01 0.15 -0.08 0.00 9 7 -0.11 0.08 -0.04 0.01 0.09 -0.02 -0.00 -0.08 0.01 10 7 -0.07 0.09 -0.13 0.00 0.31 -0.05 -0.12 0.03 0.08 11 6 -0.02 0.06 0.03 -0.04 -0.02 -0.02 -0.07 0.02 -0.01 12 6 0.07 -0.08 -0.11 0.02 0.02 0.03 0.09 -0.05 -0.06 13 6 0.01 -0.20 0.02 0.06 0.06 -0.01 0.09 -0.10 0.00 14 6 -0.01 -0.01 0.03 0.05 -0.06 -0.07 0.05 0.00 -0.06 15 6 0.04 0.02 0.05 0.04 -0.12 -0.12 0.15 0.11 -0.14 16 6 0.07 -0.01 0.06 0.04 -0.07 -0.16 0.19 0.09 -0.16 17 6 0.05 -0.04 0.06 -0.01 0.02 -0.08 0.01 0.03 -0.08 18 6 0.11 -0.04 -0.02 0.05 0.02 -0.03 -0.09 0.03 -0.09 19 6 0.07 -0.00 -0.01 0.05 -0.03 0.00 -0.06 0.04 -0.11 20 6 -0.01 0.03 0.07 -0.00 -0.11 -0.02 0.03 0.12 -0.12 21 6 0.04 0.09 0.00 -0.03 -0.02 -0.07 0.07 -0.09 -0.00 22 6 -0.04 0.11 -0.03 -0.01 0.06 -0.02 0.07 -0.10 0.02 23 6 0.01 0.06 -0.09 0.01 0.10 0.00 -0.11 -0.06 0.06 24 6 -0.08 0.05 -0.07 0.02 0.10 0.00 -0.10 -0.05 0.03 25 6 -0.05 -0.00 -0.06 0.02 0.03 0.04 -0.10 -0.02 0.04 26 6 0.01 -0.04 -0.08 0.02 -0.04 -0.01 -0.06 0.01 0.08 27 6 0.09 -0.07 -0.05 -0.02 -0.15 0.03 0.04 0.04 0.10 28 6 0.10 -0.08 -0.01 -0.05 -0.17 0.12 0.07 0.04 0.12 29 6 0.07 -0.04 0.01 -0.05 -0.11 0.17 0.04 0.02 0.10 30 6 -0.01 -0.01 -0.02 -0.02 0.00 0.14 -0.06 -0.01 0.07 31 6 0.05 -0.04 -0.04 -0.03 -0.06 0.09 0.02 0.04 0.11 32 1 -0.04 0.16 0.08 -0.10 -0.04 -0.04 -0.17 0.06 0.00 33 1 0.14 -0.14 -0.19 0.02 0.03 0.06 0.15 -0.08 -0.10 34 1 0.08 -0.01 0.09 0.00 -0.06 -0.20 0.27 0.09 -0.16 35 1 0.15 -0.06 -0.07 0.06 0.06 -0.02 -0.17 0.01 -0.03 36 1 0.08 0.09 -0.04 -0.07 -0.01 -0.14 0.06 -0.09 0.03 37 1 0.05 0.04 -0.10 0.00 0.10 0.01 -0.18 -0.04 0.06 38 1 -0.00 -0.04 -0.13 0.04 -0.03 -0.07 -0.08 0.01 0.09 39 1 0.12 -0.10 -0.07 -0.01 -0.22 -0.03 0.08 0.03 0.10 40 1 0.08 -0.05 0.06 -0.08 -0.12 0.24 0.07 0.02 0.09 41 1 -0.04 0.01 -0.00 -0.03 0.07 0.19 -0.09 -0.00 0.07 42 1 0.14 -0.25 0.08 -0.02 0.08 -0.03 0.14 -0.12 0.04 43 1 -0.08 -0.32 -0.03 0.08 0.12 0.04 0.01 -0.15 0.01 16 17 18 A A A Frequencies -- 190.8713 224.0441 246.4690 Red. masses -- 7.6255 7.4083 7.0485 Frc consts -- 0.1637 0.2191 0.2523 IR Inten -- 2.8802 7.6017 1.8720 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.03 -0.01 -0.00 -0.10 0.14 -0.00 -0.07 0.12 2 9 0.01 -0.08 0.13 0.12 -0.06 -0.00 -0.09 -0.01 0.08 3 9 -0.02 0.12 0.04 0.01 0.12 -0.05 0.06 -0.03 0.02 4 8 0.01 0.01 -0.05 -0.01 -0.04 -0.14 -0.12 0.04 0.17 5 1 0.00 0.04 -0.09 -0.01 -0.06 0.08 -0.13 0.12 0.08 6 7 0.01 -0.01 -0.06 -0.03 0.00 0.04 0.07 -0.02 0.06 7 7 0.00 -0.02 -0.05 0.02 -0.00 0.05 -0.11 0.06 -0.08 8 7 0.00 -0.02 -0.05 0.03 -0.00 0.04 -0.19 0.12 -0.03 9 7 -0.16 -0.02 -0.06 0.03 0.03 -0.10 0.04 -0.00 -0.00 10 7 0.16 0.02 0.07 0.05 0.11 -0.13 0.02 0.01 -0.11 11 6 0.01 -0.01 -0.05 -0.01 0.00 0.04 0.06 -0.03 -0.02 12 6 0.01 -0.02 -0.07 -0.00 -0.00 0.04 -0.10 0.08 0.06 13 6 0.04 -0.02 -0.03 -0.02 -0.00 0.02 -0.07 0.07 -0.00 14 6 0.04 0.00 -0.01 -0.01 -0.05 -0.03 -0.05 0.03 0.04 15 6 0.09 0.06 -0.00 -0.08 0.07 0.10 0.13 -0.02 -0.10 16 6 0.12 0.03 0.01 -0.16 0.07 0.17 0.29 -0.03 -0.20 17 6 0.06 -0.01 0.03 -0.04 0.02 0.06 0.09 -0.02 -0.05 18 6 0.02 -0.01 0.02 0.00 0.02 -0.02 -0.02 -0.02 0.06 19 6 0.02 0.02 -0.01 -0.01 0.03 -0.02 0.03 -0.02 0.02 20 6 0.05 0.07 0.01 -0.04 0.07 0.04 0.10 -0.02 -0.04 21 6 -0.12 -0.03 -0.04 0.03 -0.12 -0.03 -0.06 -0.00 0.03 22 6 -0.24 -0.03 -0.07 0.03 -0.10 -0.03 0.03 -0.05 0.02 23 6 0.26 0.01 0.09 -0.07 0.09 0.09 -0.07 0.02 0.08 24 6 0.15 0.01 0.04 -0.01 0.13 -0.05 -0.01 0.04 0.00 25 6 0.19 0.02 0.06 0.03 0.15 -0.08 -0.01 0.06 -0.04 26 6 0.08 0.02 0.05 0.06 0.04 -0.18 0.02 0.00 -0.10 27 6 -0.13 -0.01 0.00 0.02 -0.13 -0.14 0.02 -0.06 -0.08 28 6 -0.20 -0.02 -0.02 -0.02 -0.16 -0.03 0.02 -0.07 -0.06 29 6 -0.11 -0.02 -0.01 -0.02 -0.03 0.07 0.01 -0.01 -0.01 30 6 0.10 0.01 0.03 0.01 0.13 0.01 -0.00 0.06 -0.03 31 6 -0.11 -0.00 0.00 0.00 -0.15 -0.04 0.03 -0.08 -0.07 32 1 0.00 0.00 -0.05 -0.03 0.00 0.04 0.17 -0.09 -0.05 33 1 0.02 -0.03 -0.08 -0.00 -0.00 0.04 -0.16 0.12 0.12 34 1 0.16 0.03 0.01 -0.20 0.07 0.22 0.38 -0.03 -0.23 35 1 -0.04 -0.03 0.06 0.07 0.00 -0.09 -0.15 -0.01 0.18 36 1 -0.11 -0.03 -0.02 0.04 -0.12 -0.01 -0.14 -0.01 0.08 37 1 0.51 0.02 0.17 -0.14 0.15 0.17 -0.13 0.06 0.11 38 1 0.13 0.02 0.08 0.12 0.07 -0.29 0.04 0.02 -0.16 39 1 -0.20 -0.01 -0.01 0.04 -0.22 -0.21 0.03 -0.09 -0.10 40 1 -0.16 -0.02 -0.04 -0.04 -0.05 0.21 0.00 -0.02 0.06 41 1 0.16 0.01 0.04 0.01 0.22 0.08 -0.01 0.08 -0.02 42 1 0.05 -0.02 -0.04 -0.06 0.01 0.03 -0.11 0.08 0.01 43 1 0.05 -0.03 -0.05 -0.03 0.02 0.05 0.02 0.08 -0.08 19 20 21 A A A Frequencies -- 277.1520 285.9078 292.9839 Red. masses -- 9.9427 6.0013 6.9128 Frc consts -- 0.4500 0.2890 0.3496 IR Inten -- 4.3484 3.6701 2.0774 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.14 -0.14 -0.02 0.03 -0.05 0.07 0.03 2 9 -0.09 0.19 -0.15 -0.00 0.01 -0.03 -0.01 0.03 0.02 3 9 -0.10 0.07 -0.11 -0.01 -0.03 -0.00 -0.02 0.15 -0.06 4 8 0.16 0.06 0.42 -0.09 0.03 0.08 0.31 -0.13 -0.11 5 1 0.18 0.01 0.21 -0.10 0.13 -0.03 0.37 -0.39 -0.17 6 7 0.01 0.03 -0.11 -0.04 -0.01 -0.01 0.08 0.03 -0.01 7 7 0.03 -0.07 0.05 0.08 0.02 -0.05 -0.15 -0.06 0.12 8 7 0.08 -0.13 -0.01 0.11 0.04 -0.01 -0.23 -0.11 0.03 9 7 -0.14 -0.02 0.03 0.05 0.01 0.01 0.09 0.05 0.07 10 7 0.09 -0.04 -0.10 -0.12 -0.02 -0.07 -0.05 -0.04 -0.07 11 6 -0.03 0.04 -0.01 -0.02 -0.01 -0.04 0.04 0.03 0.09 12 6 0.08 -0.09 -0.11 0.06 0.03 0.01 -0.12 -0.08 -0.04 13 6 0.12 -0.04 -0.00 0.04 0.01 -0.02 -0.05 -0.01 0.03 14 6 0.10 0.08 0.11 0.02 0.01 0.00 0.00 -0.07 0.02 15 6 -0.02 -0.02 -0.00 -0.01 -0.00 0.00 0.04 -0.00 0.01 16 6 -0.07 -0.01 -0.01 -0.04 -0.01 0.01 0.05 0.02 -0.02 17 6 -0.05 0.02 -0.05 -0.02 -0.00 0.00 0.03 0.02 -0.01 18 6 -0.02 0.01 -0.08 -0.00 -0.00 -0.01 0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.06 -0.01 0.00 -0.01 0.00 -0.01 -0.00 20 6 -0.06 -0.01 -0.06 -0.01 -0.01 -0.01 0.02 0.02 0.00 21 6 0.07 0.08 0.11 0.08 -0.01 0.03 -0.10 -0.03 -0.02 22 6 -0.05 0.00 0.05 -0.03 -0.01 -0.00 -0.00 0.05 0.05 23 6 -0.06 -0.01 0.10 0.30 0.03 0.13 0.07 0.03 0.05 24 6 -0.07 -0.01 0.04 0.13 0.03 0.04 0.07 0.02 0.05 25 6 0.05 -0.01 0.02 -0.10 0.01 -0.03 -0.04 -0.03 0.01 26 6 0.09 -0.03 -0.00 -0.18 -0.03 -0.07 -0.09 -0.05 -0.01 27 6 0.00 -0.04 -0.04 0.01 -0.02 -0.02 0.00 -0.02 -0.01 28 6 -0.06 -0.05 -0.11 0.20 0.01 0.02 0.11 0.01 -0.03 29 6 0.02 -0.01 -0.07 -0.00 -0.00 -0.00 0.01 -0.01 -0.04 30 6 0.09 -0.00 -0.04 -0.19 -0.01 -0.05 -0.08 -0.04 -0.05 31 6 -0.04 -0.05 -0.13 0.19 0.00 0.01 0.11 0.01 -0.04 32 1 -0.09 0.12 0.03 -0.08 -0.04 -0.07 0.15 0.11 0.15 33 1 0.13 -0.14 -0.19 0.09 0.04 0.04 -0.16 -0.12 -0.13 34 1 -0.12 -0.02 0.02 -0.04 -0.01 0.01 0.04 0.02 -0.02 35 1 0.00 -0.00 -0.11 0.02 -0.00 -0.03 -0.02 0.02 0.02 36 1 0.04 0.07 0.18 0.20 -0.01 0.09 -0.15 -0.02 -0.13 37 1 -0.04 0.01 0.13 0.50 0.04 0.20 0.08 0.03 0.04 38 1 0.14 -0.02 -0.01 -0.31 -0.06 -0.11 -0.15 -0.06 -0.03 39 1 -0.01 -0.01 -0.02 0.01 -0.03 -0.03 -0.01 0.01 0.01 40 1 0.02 -0.01 -0.05 -0.01 -0.01 0.02 -0.00 -0.01 -0.04 41 1 0.15 -0.03 -0.06 -0.29 -0.03 -0.07 -0.13 -0.07 -0.08 42 1 0.21 -0.04 -0.10 0.03 0.00 0.03 -0.06 0.02 -0.11 43 1 0.08 -0.04 0.03 0.03 -0.00 -0.02 0.01 0.06 0.05 22 23 24 A A A Frequencies -- 311.6091 344.5360 359.3061 Red. masses -- 10.2211 6.6428 5.3101 Frc consts -- 0.5847 0.4646 0.4039 IR Inten -- 7.4326 14.0343 14.9058 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.19 -0.19 0.00 0.04 -0.06 -0.03 -0.01 0.01 2 9 -0.01 0.05 -0.02 -0.06 0.14 -0.07 -0.04 -0.02 -0.01 3 9 -0.02 0.03 -0.03 -0.05 0.24 -0.10 0.02 -0.17 0.01 4 8 0.11 0.04 0.28 -0.09 -0.20 0.02 0.03 0.13 -0.20 5 1 0.14 0.00 -0.16 -0.11 -0.11 0.04 0.02 0.17 -0.10 6 7 0.07 0.03 0.01 -0.00 -0.02 0.11 0.04 0.01 0.04 7 7 -0.12 -0.03 0.10 -0.02 0.08 -0.06 -0.09 -0.02 0.08 8 7 -0.15 -0.07 0.03 -0.05 0.13 -0.01 -0.12 -0.03 0.03 9 7 0.09 -0.10 -0.17 -0.10 0.03 -0.03 -0.12 -0.01 -0.01 10 7 -0.07 0.12 0.17 0.02 0.01 0.02 0.03 0.00 -0.01 11 6 0.03 0.03 0.08 0.02 -0.03 -0.00 0.03 0.01 0.08 12 6 -0.08 -0.05 -0.01 -0.05 0.10 0.11 -0.08 -0.02 0.02 13 6 0.00 0.01 0.02 -0.01 -0.08 0.01 0.05 0.01 0.02 14 6 0.04 0.06 0.03 0.03 -0.20 0.04 0.08 0.10 0.02 15 6 0.00 -0.00 0.00 0.04 -0.07 0.06 -0.03 0.03 -0.01 16 6 -0.02 -0.01 0.02 0.02 -0.05 0.02 0.03 0.01 -0.05 17 6 -0.00 0.00 0.01 0.02 -0.04 -0.00 -0.00 0.00 -0.04 18 6 0.01 0.00 -0.01 0.04 -0.06 0.00 -0.01 0.01 -0.07 19 6 -0.01 0.03 -0.01 0.00 -0.12 0.03 -0.06 0.03 -0.02 20 6 -0.02 0.00 -0.02 0.03 -0.05 0.05 -0.07 0.00 -0.02 21 6 0.03 0.02 -0.03 0.25 -0.09 0.04 0.32 0.01 0.13 22 6 0.06 -0.14 -0.15 -0.01 0.02 0.00 -0.00 0.00 0.02 23 6 0.11 -0.05 -0.13 0.07 0.01 -0.03 0.09 -0.01 0.04 24 6 0.07 -0.02 -0.12 -0.04 -0.00 -0.03 -0.06 -0.01 0.00 25 6 -0.00 0.13 -0.11 -0.00 -0.01 -0.01 -0.02 0.01 -0.00 26 6 -0.03 0.15 -0.09 0.02 0.00 0.01 0.02 0.01 -0.00 27 6 -0.00 0.04 -0.02 0.01 0.01 0.01 0.02 -0.00 -0.00 28 6 -0.01 0.01 0.17 -0.03 0.00 0.00 -0.03 -0.01 -0.02 29 6 -0.05 0.02 0.16 0.01 -0.00 0.00 0.01 0.01 0.00 30 6 -0.06 0.12 0.07 0.03 -0.01 0.01 0.03 0.02 0.01 31 6 -0.02 -0.01 0.22 -0.04 0.01 0.00 -0.04 -0.02 -0.02 32 1 0.10 0.08 0.12 0.08 -0.12 -0.04 0.10 0.04 0.10 33 1 -0.10 -0.08 -0.07 -0.09 0.15 0.21 -0.12 -0.03 -0.00 34 1 -0.03 -0.01 0.02 0.02 -0.05 0.02 0.07 0.01 -0.09 35 1 0.03 -0.02 -0.04 0.07 -0.05 -0.01 0.03 -0.01 -0.11 36 1 0.00 0.00 0.09 0.57 -0.09 -0.03 0.63 -0.00 0.24 37 1 0.15 -0.04 -0.10 0.17 -0.00 -0.02 0.24 -0.01 0.08 38 1 -0.05 0.15 -0.13 0.03 0.00 0.03 0.04 0.02 -0.01 39 1 0.04 -0.09 -0.12 0.03 0.01 0.01 0.05 0.00 -0.00 40 1 -0.06 0.02 0.19 0.02 0.00 -0.01 0.02 0.01 0.02 41 1 -0.11 0.25 0.17 0.06 -0.00 0.01 0.06 0.03 0.01 42 1 0.06 0.01 -0.07 -0.12 -0.08 0.18 0.16 -0.02 -0.02 43 1 0.00 0.02 0.03 0.09 -0.11 -0.11 0.01 -0.04 -0.01 25 26 27 A A A Frequencies -- 375.8480 398.7732 404.9808 Red. masses -- 7.8130 4.4879 2.9096 Frc consts -- 0.6503 0.4205 0.2812 IR Inten -- 4.0917 41.6446 0.1232 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 2 9 0.05 -0.02 -0.20 0.09 -0.13 0.09 0.00 -0.00 0.00 3 9 -0.05 0.05 0.20 -0.06 -0.08 0.00 0.00 0.00 0.00 4 8 0.01 0.04 -0.03 0.07 -0.11 0.13 -0.01 -0.01 0.00 5 1 -0.00 0.05 0.06 0.11 -0.16 -0.28 -0.01 -0.01 0.00 6 7 0.02 0.01 0.01 0.00 -0.02 0.05 -0.00 0.00 -0.01 7 7 -0.04 -0.00 0.02 -0.02 0.05 -0.06 0.00 -0.01 0.01 8 7 -0.05 -0.01 0.01 -0.03 0.08 -0.02 0.01 -0.01 0.00 9 7 -0.02 0.00 -0.01 -0.01 0.02 -0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 11 6 0.00 0.01 0.02 0.02 -0.03 -0.02 -0.00 0.00 0.00 12 6 -0.03 -0.01 0.00 -0.03 0.06 0.05 0.01 -0.01 -0.01 13 6 0.02 0.01 0.01 0.05 -0.15 0.03 -0.01 0.02 -0.01 14 6 0.02 0.02 0.01 0.02 -0.07 -0.00 -0.01 -0.01 -0.00 15 6 0.09 0.04 -0.09 0.04 0.00 -0.06 -0.00 -0.00 0.00 16 6 -0.10 0.01 0.04 -0.06 0.13 -0.03 0.00 0.00 -0.00 17 6 -0.24 -0.05 0.08 -0.06 0.16 -0.01 0.00 0.00 -0.00 18 6 -0.27 -0.05 0.21 -0.08 0.17 -0.08 -0.00 0.00 0.00 19 6 0.29 -0.09 -0.22 -0.02 0.12 -0.05 0.00 -0.00 0.00 20 6 0.29 0.01 -0.15 -0.01 0.01 -0.11 0.00 -0.00 0.00 21 6 0.06 0.00 0.01 0.04 -0.04 -0.02 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 23 6 0.01 0.00 0.01 0.00 0.02 -0.01 -0.00 0.00 -0.00 24 6 -0.01 -0.00 -0.00 -0.02 0.02 -0.01 -0.01 0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.01 -0.02 0.02 -0.19 -0.03 -0.04 27 6 0.00 -0.00 0.00 0.01 0.00 0.02 0.20 0.04 0.04 28 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.20 -0.04 -0.04 30 6 0.01 -0.00 0.00 0.02 -0.02 0.00 0.20 0.04 0.04 31 6 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 32 1 0.02 0.01 0.03 0.05 -0.09 -0.05 -0.01 0.01 0.00 33 1 -0.03 -0.01 -0.00 -0.05 0.10 0.12 0.01 -0.01 -0.01 34 1 -0.07 0.00 0.10 -0.17 0.13 -0.11 0.01 0.00 -0.01 35 1 -0.45 0.03 0.44 -0.05 0.20 -0.09 -0.00 0.01 0.01 36 1 0.10 0.00 0.04 0.08 -0.03 -0.05 0.00 -0.00 -0.00 37 1 0.04 0.00 0.02 0.02 0.02 0.01 0.03 -0.00 0.00 38 1 0.00 -0.00 0.01 -0.02 -0.02 0.03 -0.45 -0.08 -0.09 39 1 0.01 0.00 0.01 0.03 0.02 0.03 0.42 0.08 0.09 40 1 0.01 -0.00 -0.00 -0.00 -0.01 -0.03 -0.44 -0.08 -0.09 41 1 0.01 -0.01 -0.00 0.04 -0.03 -0.00 0.42 0.08 0.09 42 1 0.03 0.01 -0.02 0.23 -0.26 0.32 -0.06 0.04 -0.05 43 1 0.02 0.01 -0.00 -0.07 -0.44 -0.17 0.01 0.07 0.03 28 29 30 A A A Frequencies -- 411.1717 439.8257 442.5455 Red. masses -- 2.4269 6.1712 9.0021 Frc consts -- 0.2417 0.7034 1.0387 IR Inten -- 1.4190 75.3597 176.8462 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.02 0.06 -0.07 0.01 -0.03 0.03 2 9 0.03 -0.07 0.04 -0.07 -0.10 -0.06 -0.17 -0.21 -0.15 3 9 0.02 -0.00 0.00 0.09 0.05 0.06 0.22 0.09 0.17 4 8 -0.04 -0.09 0.07 0.07 -0.03 -0.01 0.05 0.01 0.09 5 1 -0.03 -0.09 -0.11 0.10 -0.14 -0.16 0.05 -0.05 0.29 6 7 -0.01 0.02 -0.03 -0.02 -0.01 -0.02 0.00 0.00 0.02 7 7 0.02 -0.04 0.05 0.05 0.01 -0.05 -0.02 0.01 0.02 8 7 0.04 -0.06 0.02 0.04 0.02 -0.01 -0.01 0.00 0.00 9 7 -0.03 0.01 0.00 0.02 -0.12 0.17 -0.02 0.07 -0.12 10 7 0.01 0.00 0.00 0.06 0.03 -0.05 -0.05 -0.02 0.04 11 6 -0.02 0.03 0.02 -0.01 -0.02 -0.04 0.00 0.00 0.02 12 6 0.04 -0.04 -0.03 0.04 0.02 -0.01 -0.02 0.00 0.02 13 6 -0.10 0.14 -0.04 -0.02 -0.06 0.02 0.00 -0.02 -0.01 14 6 -0.05 -0.08 -0.00 -0.06 0.00 0.06 0.01 0.01 -0.02 15 6 -0.02 -0.01 -0.00 -0.05 0.03 0.04 -0.03 0.10 -0.03 16 6 0.02 0.05 -0.06 -0.00 0.08 -0.07 -0.08 0.15 -0.09 17 6 -0.01 0.06 -0.02 -0.06 0.00 -0.11 -0.11 -0.03 -0.25 18 6 -0.04 0.07 -0.00 -0.02 0.01 -0.04 0.04 0.00 -0.11 19 6 0.03 0.01 -0.01 0.00 -0.09 0.03 -0.08 -0.15 0.16 20 6 0.02 -0.01 -0.01 0.03 0.04 0.10 0.05 0.11 0.23 21 6 0.09 -0.04 0.02 -0.08 0.02 0.09 0.06 0.00 -0.06 22 6 0.01 0.00 0.01 0.02 0.01 0.12 -0.02 -0.00 -0.09 23 6 0.03 0.00 -0.01 0.10 -0.16 0.02 -0.07 0.10 -0.01 24 6 -0.03 0.00 -0.01 -0.05 -0.15 0.09 0.04 0.09 -0.06 25 6 -0.03 -0.01 -0.00 -0.15 0.11 -0.04 0.12 -0.06 0.01 26 6 0.03 0.00 0.01 0.01 0.11 -0.08 -0.01 -0.06 0.04 27 6 -0.00 0.00 0.00 0.09 0.01 -0.04 -0.07 -0.01 0.02 28 6 -0.02 -0.00 -0.00 -0.05 -0.04 -0.03 0.04 0.03 0.02 29 6 0.03 0.01 0.01 0.05 0.09 0.07 -0.05 -0.06 -0.04 30 6 -0.01 -0.01 -0.00 -0.02 0.17 0.00 0.02 -0.11 -0.00 31 6 -0.03 -0.00 -0.01 -0.11 -0.14 -0.02 0.09 0.09 0.03 32 1 -0.06 0.07 0.04 -0.03 -0.03 -0.06 0.02 -0.00 0.02 33 1 0.06 -0.07 -0.08 0.07 0.02 0.00 -0.03 0.01 0.03 34 1 0.01 0.05 -0.11 0.03 0.08 -0.06 -0.05 0.14 0.06 35 1 -0.03 0.12 0.03 0.03 0.13 0.00 0.20 0.23 -0.09 36 1 0.23 -0.04 0.01 -0.14 0.02 0.07 0.12 -0.01 -0.01 37 1 0.08 0.00 0.00 0.18 -0.26 -0.10 -0.13 0.16 0.06 38 1 0.06 0.01 0.02 0.11 0.14 -0.17 -0.08 -0.09 0.09 39 1 -0.00 0.00 0.00 0.21 -0.01 -0.06 -0.16 -0.00 0.02 40 1 0.08 0.01 0.01 0.15 0.09 0.20 -0.12 -0.07 -0.13 41 1 -0.01 -0.01 -0.00 0.05 0.22 0.05 -0.04 -0.14 -0.03 42 1 -0.44 0.30 -0.35 0.12 -0.13 0.16 0.06 -0.05 0.04 43 1 0.12 0.53 0.18 -0.12 -0.22 -0.05 -0.05 -0.08 -0.03 31 32 33 A A A Frequencies -- 463.9658 486.4003 507.2227 Red. masses -- 5.6625 4.9228 1.2389 Frc consts -- 0.7182 0.6862 0.1878 IR Inten -- 2.7141 13.1653 39.2330 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.04 -0.00 0.03 -0.00 -0.02 0.02 0.00 2 9 0.00 -0.00 0.01 0.02 -0.02 0.00 0.01 0.01 0.02 3 9 -0.01 -0.02 -0.02 -0.03 0.01 0.03 -0.01 -0.02 -0.00 4 8 0.00 -0.03 -0.02 -0.06 0.01 -0.03 0.03 -0.02 -0.01 5 1 0.00 -0.05 0.03 -0.10 0.13 0.30 -0.02 -0.09 0.97 6 7 -0.01 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.01 7 7 0.02 0.00 -0.01 -0.04 -0.01 0.01 0.00 0.00 0.00 8 7 0.02 0.00 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 9 7 -0.10 -0.07 0.07 -0.02 -0.06 0.05 0.00 -0.01 -0.01 10 7 -0.10 -0.01 -0.06 -0.01 0.00 -0.02 -0.00 0.02 0.03 11 6 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.02 0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.00 0.01 13 6 -0.01 -0.01 0.01 0.05 0.06 0.00 -0.01 -0.01 -0.00 14 6 -0.01 -0.03 0.06 0.06 -0.02 -0.00 0.00 -0.01 0.01 15 6 -0.05 -0.00 0.06 0.24 -0.06 -0.19 -0.02 0.01 0.01 16 6 0.05 0.03 -0.04 -0.16 0.01 0.09 0.02 0.01 -0.01 17 6 0.00 0.03 -0.02 -0.02 0.03 0.00 0.04 0.02 -0.03 18 6 -0.06 0.04 -0.00 0.09 0.02 -0.09 -0.03 0.02 -0.00 19 6 0.05 -0.01 -0.06 -0.22 -0.03 0.20 0.01 -0.00 -0.03 20 6 -0.03 -0.01 0.00 0.19 -0.07 -0.13 -0.01 0.01 -0.01 21 6 0.05 -0.01 0.10 -0.01 0.01 -0.01 0.01 0.01 -0.01 22 6 -0.11 -0.00 0.04 -0.01 0.01 0.02 0.01 0.01 -0.01 23 6 -0.12 -0.09 -0.04 -0.01 -0.07 0.01 0.01 -0.02 0.01 24 6 0.05 -0.08 0.07 -0.00 -0.06 0.04 0.01 -0.02 -0.01 25 6 0.27 0.12 0.06 0.02 0.04 0.01 -0.00 -0.01 -0.03 26 6 0.02 0.06 -0.03 0.01 0.03 -0.01 -0.00 0.01 -0.03 27 6 -0.17 -0.03 -0.06 -0.02 -0.00 -0.01 0.01 0.01 -0.02 28 6 0.09 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 29 6 -0.18 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 -0.01 30 6 0.01 0.10 0.01 -0.00 0.05 0.00 0.00 -0.01 -0.02 31 6 0.29 -0.03 0.06 0.04 -0.04 0.01 -0.02 -0.00 0.03 32 1 -0.02 -0.01 -0.02 0.03 0.02 0.02 -0.00 -0.00 0.00 33 1 0.03 0.00 -0.00 -0.06 -0.01 -0.02 -0.00 0.01 0.01 34 1 0.08 0.03 -0.10 -0.45 0.01 0.24 -0.03 0.01 0.10 35 1 -0.11 0.05 0.06 0.22 0.04 -0.20 -0.11 0.02 0.06 36 1 0.15 -0.01 0.10 -0.06 0.01 -0.03 -0.01 0.01 -0.04 37 1 -0.18 -0.15 -0.14 -0.00 -0.11 -0.05 0.02 -0.03 -0.00 38 1 -0.12 0.04 -0.12 -0.00 0.03 -0.04 0.00 0.01 -0.02 39 1 -0.40 -0.09 -0.13 -0.04 -0.01 -0.02 0.03 -0.01 -0.03 40 1 -0.44 -0.04 0.00 -0.06 0.01 0.04 0.03 -0.01 -0.02 41 1 -0.16 0.09 -0.01 -0.02 0.05 0.00 0.00 0.00 -0.01 42 1 -0.03 -0.00 0.01 -0.10 0.13 -0.15 -0.03 -0.01 0.00 43 1 0.02 0.01 -0.00 0.20 0.23 0.05 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 533.4884 538.3847 556.8524 Red. masses -- 6.8350 5.8586 6.0790 Frc consts -- 1.1461 1.0005 1.1106 IR Inten -- 31.2432 558.4103 5.4502 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.21 0.14 0.01 0.00 -0.03 -0.06 -0.06 0.00 2 9 -0.02 0.01 -0.03 -0.05 0.03 -0.05 0.02 0.00 0.03 3 9 0.03 -0.01 0.02 0.08 -0.05 0.09 -0.01 0.04 0.00 4 8 -0.02 -0.01 0.05 0.06 -0.10 0.07 0.07 0.01 -0.03 5 1 0.01 0.03 -0.61 0.09 -0.30 0.17 0.12 -0.22 -0.14 6 7 0.01 0.00 0.01 -0.02 -0.00 0.01 -0.03 -0.01 -0.02 7 7 -0.01 0.00 0.01 0.03 0.01 -0.00 0.06 -0.00 -0.02 8 7 -0.00 -0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 9 7 0.02 -0.14 -0.03 0.00 -0.02 0.01 -0.13 0.05 -0.00 10 7 -0.06 0.08 0.18 0.02 -0.03 -0.09 -0.10 0.00 0.05 11 6 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.02 -0.01 -0.02 12 6 -0.01 -0.00 0.01 0.03 0.01 0.01 0.05 0.01 -0.01 13 6 0.01 0.01 -0.02 -0.12 -0.03 -0.03 -0.17 -0.04 -0.00 14 6 0.01 -0.01 -0.05 -0.10 -0.03 -0.07 -0.16 0.06 -0.02 15 6 -0.00 0.06 -0.03 -0.00 0.17 -0.10 -0.03 -0.02 -0.03 16 6 0.01 -0.03 0.03 0.03 -0.07 0.08 -0.01 -0.04 -0.01 17 6 -0.01 -0.06 0.03 0.07 -0.15 0.02 0.05 -0.00 -0.00 18 6 0.03 -0.06 0.02 0.04 -0.15 0.05 0.03 -0.01 0.04 19 6 -0.02 0.11 -0.02 -0.13 0.30 -0.04 -0.02 -0.01 0.07 20 6 -0.03 0.08 -0.01 0.01 0.22 -0.13 0.11 -0.04 -0.07 21 6 0.02 -0.07 -0.06 0.06 -0.07 -0.02 0.01 0.12 0.06 22 6 -0.02 -0.06 -0.05 -0.02 -0.02 -0.01 0.31 0.07 0.11 23 6 -0.03 -0.13 0.07 0.00 0.00 -0.03 0.09 0.01 0.02 24 6 0.01 -0.12 -0.05 -0.03 0.01 0.03 -0.14 0.01 -0.06 25 6 0.05 -0.05 -0.16 -0.01 0.03 0.08 -0.02 -0.03 -0.05 26 6 0.04 0.03 -0.16 -0.01 0.00 0.07 0.11 0.01 -0.03 27 6 0.01 0.03 -0.15 -0.02 -0.01 0.07 -0.07 -0.01 -0.07 28 6 -0.02 0.02 0.06 0.01 -0.01 -0.03 -0.12 -0.02 -0.01 29 6 0.03 -0.10 -0.09 -0.02 0.05 0.04 -0.06 -0.06 -0.05 30 6 0.05 -0.08 -0.12 -0.02 0.05 0.05 0.10 -0.02 -0.01 31 6 -0.02 0.02 0.19 0.03 -0.03 -0.07 0.21 0.09 0.09 32 1 0.01 0.01 0.02 -0.02 -0.01 -0.01 -0.04 -0.01 -0.03 33 1 -0.02 -0.00 0.01 0.05 0.01 0.02 0.11 0.00 0.00 34 1 0.11 -0.03 0.00 0.09 -0.07 0.33 -0.11 -0.04 0.04 35 1 0.05 -0.14 -0.05 -0.02 -0.39 -0.08 0.02 -0.01 0.05 36 1 0.11 -0.08 -0.00 0.28 -0.08 0.00 -0.16 0.13 0.01 37 1 -0.01 -0.20 -0.02 0.08 -0.02 -0.04 0.22 0.04 0.11 38 1 0.03 0.02 -0.10 -0.01 0.00 0.04 0.26 0.03 0.02 39 1 0.05 -0.08 -0.23 -0.05 0.03 0.10 0.03 -0.03 -0.07 40 1 0.04 -0.08 -0.21 -0.04 0.04 0.10 0.04 -0.03 -0.07 41 1 0.03 -0.03 -0.08 -0.02 0.03 0.04 0.25 0.02 0.03 42 1 -0.01 0.01 -0.03 -0.14 -0.04 0.03 -0.02 -0.11 0.14 43 1 0.01 0.02 -0.01 -0.16 -0.05 -0.01 -0.35 -0.19 -0.01 37 38 39 A A A Frequencies -- 564.3156 569.7387 579.5062 Red. masses -- 4.8174 6.4417 3.5731 Frc consts -- 0.9039 1.2320 0.7070 IR Inten -- 10.5232 11.5932 62.8092 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.08 -0.02 0.02 0.02 0.00 0.01 0.04 0.01 2 9 0.02 -0.01 -0.03 -0.01 0.00 0.02 -0.04 -0.02 0.03 3 9 0.03 -0.01 -0.02 -0.02 0.00 0.00 -0.03 0.01 -0.00 4 8 -0.05 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.03 0.02 5 1 -0.09 0.15 0.28 0.03 -0.03 -0.13 -0.02 0.10 -0.18 6 7 0.02 0.01 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.01 7 7 -0.05 0.00 0.02 0.02 -0.00 -0.00 -0.02 0.00 0.01 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.03 -0.09 -0.06 0.03 -0.04 0.01 0.07 -0.05 -0.04 10 7 -0.03 -0.07 -0.07 0.02 -0.12 0.07 -0.04 -0.01 -0.06 11 6 0.01 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.01 12 6 -0.05 -0.00 0.01 0.02 0.00 -0.00 -0.02 -0.00 0.01 13 6 0.12 0.02 -0.02 -0.03 -0.01 0.00 0.05 0.01 -0.02 14 6 0.10 -0.03 -0.05 -0.03 0.02 0.02 0.05 0.01 -0.03 15 6 0.03 0.01 -0.02 -0.03 -0.01 0.03 -0.06 -0.01 0.06 16 6 0.04 0.00 -0.02 -0.04 0.01 0.02 -0.09 0.01 0.03 17 6 -0.15 0.01 0.10 0.12 0.00 -0.09 0.22 -0.00 -0.19 18 6 0.01 0.00 -0.02 -0.01 0.01 0.02 -0.03 0.02 0.06 19 6 0.05 0.01 -0.05 -0.02 -0.02 0.02 0.03 -0.01 0.00 20 6 -0.14 0.03 0.11 0.07 -0.02 -0.05 0.03 -0.02 -0.02 21 6 -0.04 -0.08 -0.11 0.02 0.01 0.04 0.01 -0.03 -0.06 22 6 0.20 -0.07 -0.01 -0.08 -0.02 -0.02 -0.06 -0.05 -0.07 23 6 0.05 -0.03 0.03 -0.02 -0.03 0.01 0.00 0.00 0.02 24 6 -0.08 -0.03 0.00 0.02 -0.02 0.01 0.00 -0.01 0.00 25 6 -0.07 0.04 0.04 0.00 0.11 -0.05 -0.11 -0.03 0.02 26 6 0.04 0.04 0.08 -0.03 0.10 -0.04 0.02 -0.01 0.05 27 6 -0.05 -0.07 0.09 0.02 -0.19 0.10 -0.02 0.02 0.03 28 6 -0.09 -0.06 -0.02 0.04 -0.14 0.07 -0.13 -0.01 -0.04 29 6 -0.05 -0.02 0.04 0.04 -0.22 0.05 -0.02 0.05 0.01 30 6 0.04 0.07 0.04 -0.01 0.08 -0.06 0.03 0.01 0.04 31 6 0.16 0.12 -0.08 -0.08 0.46 -0.19 0.16 -0.06 0.02 32 1 0.04 0.01 0.03 -0.01 -0.00 -0.01 0.01 0.00 0.02 33 1 -0.11 0.00 0.01 0.04 -0.00 -0.00 -0.05 0.00 0.01 34 1 0.26 -0.00 -0.13 -0.19 0.01 0.09 -0.35 0.02 0.15 35 1 0.21 0.02 -0.20 -0.19 0.00 0.18 -0.40 0.02 0.40 36 1 -0.35 -0.07 -0.17 0.14 0.00 0.10 0.10 -0.04 -0.00 37 1 0.12 -0.08 -0.03 -0.03 -0.05 -0.03 -0.03 -0.01 -0.01 38 1 0.19 0.08 0.04 -0.02 0.12 -0.22 0.25 0.03 0.12 39 1 0.05 -0.04 0.12 0.05 -0.33 -0.01 0.18 0.11 0.11 40 1 0.05 -0.02 0.16 -0.02 -0.25 0.20 0.18 0.09 0.06 41 1 0.17 0.11 0.09 -0.10 0.22 0.04 0.26 0.02 0.06 42 1 0.02 0.06 -0.09 0.01 -0.02 0.03 0.06 0.01 -0.03 43 1 0.20 0.11 -0.00 -0.07 -0.04 -0.00 0.05 0.01 -0.01 40 41 42 A A A Frequencies -- 582.5141 596.6930 625.7175 Red. masses -- 4.6138 4.4479 7.7565 Frc consts -- 0.9224 0.9330 1.7892 IR Inten -- 21.9214 47.3458 556.0301 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.06 0.02 -0.02 -0.01 -0.04 -0.00 -0.12 0.00 2 9 -0.00 -0.03 0.03 -0.05 0.05 -0.02 -0.08 -0.16 -0.09 3 9 -0.03 0.05 -0.02 0.03 -0.07 0.05 -0.03 0.05 -0.06 4 8 0.01 0.05 0.02 -0.07 -0.07 -0.01 -0.05 -0.08 -0.03 5 1 0.03 0.01 -0.08 -0.08 0.12 -0.27 -0.10 0.11 0.08 6 7 0.00 0.00 0.02 0.02 -0.00 -0.01 0.04 0.00 0.01 7 7 -0.01 0.00 0.02 -0.02 -0.00 -0.01 -0.08 0.01 -0.00 8 7 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.05 -0.00 0.00 9 7 -0.09 -0.11 -0.10 -0.08 0.07 0.02 -0.05 0.09 0.15 10 7 0.08 0.00 -0.05 0.01 0.01 0.04 -0.01 0.01 0.05 11 6 -0.00 0.00 0.02 0.01 -0.00 -0.01 0.02 0.00 0.01 12 6 -0.01 -0.00 0.02 -0.02 0.00 -0.01 -0.08 0.00 -0.00 13 6 -0.03 -0.01 -0.04 0.12 0.03 0.04 0.17 0.01 0.02 14 6 -0.02 0.04 -0.10 0.09 -0.07 0.10 0.10 -0.06 -0.01 15 6 -0.07 -0.04 -0.01 0.04 0.07 0.12 -0.01 -0.06 -0.08 16 6 -0.06 -0.04 -0.03 0.01 0.11 0.11 -0.10 -0.10 -0.06 17 6 0.09 0.00 -0.08 0.14 -0.02 -0.10 0.01 -0.05 -0.10 18 6 0.03 0.02 0.09 -0.11 -0.04 -0.09 0.13 0.05 0.23 19 6 0.07 0.01 0.05 -0.09 -0.03 -0.10 0.16 0.37 0.05 20 6 0.02 -0.04 0.02 -0.00 0.07 -0.05 -0.12 0.03 0.05 21 6 0.04 0.02 -0.09 -0.09 -0.08 0.04 -0.02 0.10 -0.00 22 6 0.23 -0.05 -0.03 0.19 -0.02 0.13 0.00 0.19 0.10 23 6 0.00 -0.03 0.03 0.03 0.04 -0.02 0.01 -0.05 -0.03 24 6 -0.05 -0.03 -0.00 -0.04 0.03 -0.02 -0.01 -0.03 0.04 25 6 0.14 0.03 0.07 0.06 -0.00 -0.01 0.01 0.01 -0.03 26 6 -0.03 -0.00 0.06 0.02 -0.02 -0.04 0.01 0.02 -0.06 27 6 -0.01 0.01 0.05 -0.00 0.00 -0.04 0.01 -0.01 -0.05 28 6 0.18 0.04 0.02 0.06 0.02 0.02 0.01 -0.01 0.01 29 6 -0.01 0.04 0.03 -0.00 -0.02 -0.02 0.01 -0.04 -0.03 30 6 -0.05 0.01 0.03 0.01 -0.02 -0.01 0.01 0.02 -0.05 31 6 -0.17 -0.09 -0.07 -0.06 0.02 0.01 -0.02 0.04 0.03 32 1 0.01 0.00 0.02 0.01 0.00 -0.01 0.03 0.00 0.01 33 1 -0.03 0.00 0.03 -0.05 -0.00 -0.02 -0.21 0.01 -0.02 34 1 -0.19 -0.04 0.01 -0.09 0.10 0.21 -0.20 -0.11 0.00 35 1 -0.11 0.06 0.25 -0.33 -0.13 0.05 0.06 0.08 0.30 36 1 -0.12 0.02 -0.07 -0.44 -0.07 -0.08 -0.04 0.12 -0.19 37 1 0.12 -0.08 -0.00 0.04 0.07 0.02 -0.01 -0.02 0.00 38 1 -0.37 -0.07 -0.01 -0.10 -0.04 -0.05 0.00 0.02 -0.09 39 1 -0.35 -0.01 0.02 -0.12 -0.04 -0.08 -0.00 -0.07 -0.09 40 1 -0.31 -0.02 -0.00 -0.11 -0.03 -0.07 -0.02 -0.04 -0.04 41 1 -0.35 -0.06 -0.05 -0.10 -0.04 -0.03 -0.02 0.04 -0.03 42 1 0.05 -0.05 0.02 -0.03 0.10 -0.08 0.03 0.08 -0.09 43 1 -0.15 -0.09 -0.03 0.30 0.18 0.04 0.33 0.15 0.03 43 44 45 A A A Frequencies -- 652.8056 662.1201 673.2547 Red. masses -- 6.6992 6.5826 3.4981 Frc consts -- 1.6821 1.7003 0.9342 IR Inten -- 194.3016 228.0233 18.9037 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.07 -0.04 -0.01 -0.06 0.05 -0.01 -0.00 0.01 2 9 -0.03 -0.06 -0.04 0.04 0.07 0.05 -0.01 -0.01 -0.01 3 9 -0.04 0.02 -0.05 0.05 -0.01 0.05 -0.00 -0.00 0.00 4 8 0.01 0.08 -0.00 -0.01 -0.07 0.01 -0.01 -0.02 -0.01 5 1 -0.00 0.07 0.27 0.01 -0.09 -0.23 -0.02 0.04 -0.09 6 7 -0.01 -0.00 -0.03 0.04 0.00 0.02 -0.10 0.01 0.02 7 7 0.03 -0.01 -0.01 -0.06 0.01 0.00 0.09 0.00 0.04 8 7 -0.04 0.00 0.00 0.09 -0.00 0.00 -0.17 0.00 -0.04 9 7 0.04 0.00 -0.00 0.03 -0.06 0.04 -0.16 -0.03 -0.04 10 7 0.00 -0.03 0.03 0.01 -0.04 -0.00 -0.00 -0.01 -0.00 11 6 -0.01 -0.00 -0.02 0.01 0.00 0.02 0.01 0.01 0.03 12 6 0.03 -0.00 -0.02 -0.07 0.00 0.01 0.12 -0.01 0.04 13 6 0.02 0.02 0.05 -0.02 -0.02 -0.05 0.00 -0.01 -0.06 14 6 -0.01 0.03 0.07 0.00 -0.02 -0.09 0.04 -0.02 0.00 15 6 -0.04 -0.03 0.02 0.06 0.02 -0.05 0.01 -0.00 0.01 16 6 0.00 -0.04 -0.05 -0.02 0.03 0.05 -0.00 0.00 0.01 17 6 -0.04 0.00 -0.01 0.05 0.00 0.00 -0.00 -0.01 -0.01 18 6 0.07 0.04 0.07 -0.08 -0.04 -0.06 0.01 0.00 0.01 19 6 0.02 0.11 0.08 -0.01 -0.12 -0.08 -0.00 0.03 0.00 20 6 0.06 -0.04 -0.05 -0.09 0.04 0.08 -0.00 0.01 -0.01 21 6 -0.04 -0.22 0.12 0.03 0.23 -0.12 0.03 0.06 -0.01 22 6 -0.02 -0.20 0.07 -0.02 0.19 -0.09 0.08 0.03 -0.00 23 6 0.02 0.05 -0.03 0.00 -0.12 0.04 -0.03 -0.03 -0.00 24 6 -0.05 0.06 -0.02 -0.04 -0.09 0.00 0.25 -0.01 0.07 25 6 0.01 -0.06 0.03 0.01 -0.04 0.01 0.00 -0.00 0.00 26 6 0.08 -0.22 -0.14 0.07 -0.15 -0.11 -0.07 -0.04 -0.04 27 6 0.04 0.02 -0.23 0.02 0.02 -0.19 0.05 0.01 -0.02 28 6 0.00 0.06 -0.02 0.02 0.04 -0.01 -0.07 -0.01 -0.02 29 6 -0.06 0.16 0.13 -0.07 0.15 0.15 0.03 0.04 0.04 30 6 -0.03 -0.07 0.24 -0.03 -0.03 0.23 -0.07 -0.01 0.03 31 6 -0.02 0.19 -0.06 -0.02 0.16 -0.09 0.01 0.03 -0.02 32 1 -0.01 0.00 -0.02 0.01 -0.00 0.01 0.07 -0.00 0.03 33 1 0.11 -0.02 -0.03 -0.23 0.02 0.01 0.44 -0.02 0.09 34 1 -0.00 -0.04 -0.04 -0.05 0.03 0.06 0.02 0.00 -0.01 35 1 0.13 0.09 0.05 -0.14 -0.08 -0.04 -0.01 -0.00 0.01 36 1 -0.11 -0.24 0.27 0.21 0.25 -0.24 -0.18 0.07 -0.11 37 1 0.14 0.03 -0.03 0.06 -0.15 0.01 -0.57 -0.03 -0.15 38 1 0.04 -0.23 -0.08 0.02 -0.16 -0.08 0.09 -0.01 -0.01 39 1 -0.01 0.06 -0.21 -0.03 0.03 -0.18 0.25 0.05 0.02 40 1 -0.08 0.16 0.06 -0.12 0.14 0.12 0.22 0.07 0.09 41 1 -0.04 -0.12 0.20 -0.06 -0.05 0.21 0.05 0.01 0.06 42 1 0.09 -0.00 0.07 -0.09 0.00 -0.05 -0.02 -0.00 -0.09 43 1 -0.01 -0.05 0.01 -0.02 0.04 0.01 0.08 0.01 -0.11 46 47 48 A A A Frequencies -- 675.6023 696.2081 698.1276 Red. masses -- 3.7611 5.7986 3.8010 Frc consts -- 1.0115 1.6560 1.0915 IR Inten -- 8.1338 62.7100 22.3185 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.01 -0.02 0.04 -0.00 -0.00 0.01 2 9 0.00 0.00 0.00 -0.04 -0.03 -0.05 -0.01 -0.01 -0.01 3 9 -0.00 0.01 0.01 -0.04 -0.01 0.02 -0.00 -0.00 -0.00 4 8 0.01 0.00 0.00 -0.02 -0.06 -0.02 -0.01 -0.01 -0.01 5 1 0.02 -0.06 0.01 -0.05 0.04 0.05 -0.01 0.02 -0.00 6 7 0.14 -0.02 -0.01 -0.05 0.01 0.03 0.24 -0.01 0.04 7 7 -0.12 0.00 -0.04 -0.04 0.01 0.02 0.25 -0.00 0.03 8 7 0.23 -0.01 0.04 0.00 -0.00 -0.02 -0.12 0.00 -0.03 9 7 -0.13 -0.01 -0.04 0.08 -0.04 -0.02 0.01 -0.01 -0.01 10 7 -0.00 -0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 11 6 -0.02 -0.00 -0.02 0.04 0.01 0.03 -0.27 0.01 -0.02 12 6 -0.17 0.01 -0.04 0.02 -0.01 0.02 -0.09 0.01 0.01 13 6 -0.02 0.00 0.03 0.09 -0.01 -0.06 0.01 -0.01 -0.02 14 6 -0.04 0.02 -0.01 0.07 -0.04 0.02 0.02 -0.01 0.01 15 6 -0.08 0.01 0.05 -0.25 0.01 0.29 -0.01 -0.00 0.03 16 6 0.03 -0.01 -0.02 0.09 0.03 -0.03 0.01 0.01 0.00 17 6 -0.02 -0.00 0.02 -0.09 -0.01 0.05 -0.01 -0.00 0.00 18 6 0.02 -0.00 -0.01 0.08 0.02 -0.06 0.01 0.00 -0.00 19 6 -0.03 0.00 0.03 -0.10 0.08 0.08 -0.01 0.01 0.01 20 6 0.07 -0.01 -0.06 0.25 -0.04 -0.22 0.01 -0.00 -0.01 21 6 0.03 -0.02 0.04 -0.01 0.14 -0.07 -0.00 0.03 -0.01 22 6 0.05 -0.03 0.02 -0.02 0.08 -0.08 -0.00 0.01 -0.02 23 6 -0.02 0.01 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 24 6 0.20 0.01 0.05 -0.08 -0.03 -0.04 -0.01 -0.01 -0.01 25 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 26 6 -0.06 -0.02 -0.02 0.03 0.01 0.02 0.00 0.00 0.00 27 6 0.04 0.01 -0.00 -0.02 0.00 0.01 -0.00 0.00 0.00 28 6 -0.06 -0.01 -0.01 0.03 0.01 0.01 0.00 0.00 0.00 29 6 0.03 0.02 0.01 -0.02 0.01 0.02 -0.00 0.00 0.00 30 6 -0.05 -0.01 -0.00 0.02 0.00 0.03 0.00 -0.00 0.01 31 6 0.01 0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 32 1 -0.12 0.00 -0.04 0.14 -0.01 0.04 -0.83 0.03 -0.08 33 1 -0.62 0.03 -0.10 0.06 -0.00 0.05 -0.26 0.03 0.01 34 1 0.09 -0.01 -0.05 0.54 0.02 -0.27 0.04 0.01 -0.02 35 1 0.04 -0.01 -0.03 0.01 0.02 0.01 0.00 0.01 0.00 36 1 -0.10 -0.02 0.04 -0.11 0.15 -0.21 -0.02 0.03 -0.04 37 1 -0.43 0.01 -0.12 0.15 -0.05 0.03 0.03 -0.01 0.00 38 1 0.07 0.01 -0.00 -0.02 0.00 0.03 -0.00 0.00 0.01 39 1 0.21 0.04 0.03 -0.10 -0.00 -0.00 -0.02 0.00 0.00 40 1 0.19 0.04 0.05 -0.09 -0.01 0.01 -0.02 -0.00 0.00 41 1 0.04 0.01 0.02 -0.01 0.01 0.03 -0.00 0.00 0.01 42 1 -0.01 -0.01 0.09 0.06 0.01 -0.10 0.01 -0.00 -0.06 43 1 -0.12 -0.01 0.11 0.17 0.04 -0.07 0.05 -0.00 -0.05 49 50 51 A A A Frequencies -- 729.4857 742.3037 779.1959 Red. masses -- 6.9556 2.8681 6.5858 Frc consts -- 2.1808 0.9311 2.3559 IR Inten -- 181.8847 6.6390 17.9937 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.04 -0.00 0.01 0.00 0.00 -0.00 -0.00 2 9 -0.06 -0.05 -0.08 -0.00 -0.00 -0.00 -0.08 -0.05 -0.11 3 9 -0.04 -0.04 -0.04 -0.00 -0.00 -0.00 -0.17 -0.15 -0.17 4 8 -0.01 -0.12 -0.09 0.00 -0.00 -0.00 0.03 0.03 0.02 5 1 -0.01 -0.15 -0.06 0.00 -0.01 0.00 0.05 -0.07 -0.04 6 7 0.00 -0.03 -0.11 0.00 -0.00 -0.01 -0.01 0.01 0.07 7 7 0.01 -0.03 -0.09 -0.00 -0.00 -0.01 -0.02 0.04 0.03 8 7 -0.01 0.02 0.08 0.00 0.00 0.01 0.08 -0.01 -0.05 9 7 0.06 -0.15 -0.18 -0.02 -0.01 -0.02 0.01 0.01 0.02 10 7 0.01 -0.01 -0.04 0.02 0.00 0.00 -0.00 0.00 0.01 11 6 0.02 -0.03 -0.10 0.00 -0.00 -0.01 -0.00 0.02 0.05 12 6 0.02 0.05 -0.08 0.00 0.00 -0.00 -0.01 -0.02 0.04 13 6 -0.04 0.02 0.30 -0.01 -0.00 0.02 -0.15 -0.06 -0.20 14 6 -0.03 -0.03 0.22 -0.00 -0.00 0.01 -0.02 0.01 -0.05 15 6 0.15 -0.01 0.03 0.01 0.00 -0.01 0.21 0.11 0.09 16 6 0.03 0.06 0.06 0.00 0.00 0.00 0.12 0.30 0.15 17 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 18 6 0.02 0.02 0.04 0.00 0.00 0.01 0.09 -0.03 0.12 19 6 0.04 0.09 0.00 0.00 0.01 0.00 0.08 -0.05 0.09 20 6 -0.06 -0.00 0.02 -0.01 0.00 0.00 0.01 -0.02 0.05 21 6 -0.01 0.29 0.12 0.02 0.01 0.02 0.01 -0.02 -0.01 22 6 0.05 -0.08 -0.14 -0.02 -0.01 -0.01 -0.02 0.01 -0.00 23 6 -0.01 0.03 0.01 0.08 0.01 0.02 0.01 -0.01 0.00 24 6 -0.00 0.03 -0.08 0.06 0.01 0.01 -0.01 -0.00 0.01 25 6 0.03 -0.01 -0.01 -0.21 -0.04 -0.04 0.00 0.00 0.01 26 6 -0.03 0.02 0.04 0.09 0.01 0.02 0.00 -0.01 -0.00 27 6 0.00 0.03 0.05 -0.12 -0.02 -0.02 0.01 -0.01 -0.00 28 6 -0.04 0.00 0.00 0.22 0.04 0.05 -0.01 -0.00 -0.01 29 6 0.01 0.00 0.04 -0.11 -0.02 -0.02 0.00 0.01 -0.01 30 6 -0.02 -0.04 0.04 0.11 0.02 0.03 -0.00 0.01 -0.01 31 6 0.02 -0.02 -0.03 -0.06 -0.01 -0.01 0.00 0.00 0.01 32 1 0.01 -0.01 -0.09 0.00 -0.00 -0.01 0.01 -0.02 0.03 33 1 0.05 -0.01 -0.17 -0.00 0.00 -0.01 -0.17 0.02 0.09 34 1 -0.06 0.06 0.14 -0.02 0.00 0.02 0.19 0.30 0.42 35 1 0.05 0.04 0.02 0.01 0.00 -0.00 0.17 0.14 0.17 36 1 0.04 0.28 0.21 -0.05 0.01 0.01 -0.16 -0.02 -0.01 37 1 0.09 0.03 0.02 -0.64 0.02 -0.16 0.00 -0.01 -0.00 38 1 -0.07 -0.00 0.09 0.38 0.07 0.08 -0.02 -0.01 -0.02 39 1 0.02 0.05 0.07 -0.22 -0.03 -0.04 -0.00 -0.01 -0.00 40 1 0.04 0.01 0.03 -0.26 -0.04 -0.06 -0.00 0.00 -0.00 41 1 -0.05 -0.02 0.05 0.33 0.05 0.07 -0.02 -0.00 -0.02 42 1 -0.20 0.08 0.25 -0.02 0.00 0.02 -0.15 -0.07 -0.18 43 1 0.09 0.15 0.32 -0.01 0.00 0.02 -0.17 -0.03 -0.16 52 53 54 A A A Frequencies -- 785.9108 796.3722 801.2047 Red. masses -- 6.6719 1.8766 3.1755 Frc consts -- 2.4280 0.7012 1.2010 IR Inten -- 15.2975 65.8528 32.3500 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.04 0.01 -0.00 0.00 -0.00 -0.02 0.00 2 9 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 3 9 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 -0.04 -0.03 -0.03 4 8 0.01 0.07 0.03 0.00 0.01 0.01 0.01 0.06 0.03 5 1 0.02 0.05 -0.00 0.00 0.01 -0.00 0.01 0.06 0.05 6 7 0.00 -0.01 -0.04 0.00 -0.00 -0.02 0.01 -0.02 -0.07 7 7 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.02 -0.04 -0.03 8 7 -0.03 0.01 0.03 -0.02 0.00 0.01 -0.07 0.02 0.06 9 7 -0.04 0.16 0.04 -0.04 -0.01 -0.00 -0.02 0.02 0.03 10 7 0.05 -0.06 -0.17 0.00 0.01 0.02 -0.02 0.02 0.05 11 6 -0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.03 -0.06 12 6 0.00 0.01 -0.03 0.00 0.01 -0.01 -0.00 0.03 -0.05 13 6 -0.01 0.03 0.11 0.00 0.01 0.05 -0.01 0.05 0.21 14 6 -0.01 -0.01 -0.03 -0.00 -0.01 -0.02 0.00 -0.02 -0.08 15 6 -0.00 0.03 0.01 -0.00 0.01 0.01 -0.01 0.04 0.02 16 6 0.00 0.04 0.02 -0.00 0.02 0.01 -0.01 0.06 0.04 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 18 6 0.02 -0.01 0.02 0.01 -0.00 -0.00 0.05 -0.01 0.00 19 6 0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 20 6 0.02 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.00 -0.00 21 6 -0.01 -0.15 -0.07 -0.01 -0.01 -0.04 0.01 -0.09 -0.15 22 6 0.01 0.10 0.06 0.04 0.02 0.00 0.02 0.09 -0.01 23 6 -0.02 -0.14 -0.05 -0.16 -0.00 -0.04 0.08 -0.04 0.02 24 6 0.08 -0.08 -0.13 0.12 0.00 0.05 -0.05 -0.02 0.02 25 6 0.03 -0.07 -0.18 -0.07 -0.00 0.01 0.02 0.02 0.05 26 6 -0.04 0.28 -0.00 0.02 -0.03 -0.00 0.01 -0.08 0.00 27 6 -0.04 0.21 -0.01 -0.03 -0.04 -0.01 0.03 -0.06 0.01 28 6 -0.02 0.04 0.10 0.07 0.01 0.00 -0.02 -0.02 -0.04 29 6 -0.01 -0.15 0.14 -0.04 0.02 -0.02 0.02 0.06 -0.03 30 6 -0.00 -0.17 0.19 -0.00 0.03 -0.02 -0.00 0.07 -0.05 31 6 0.03 -0.05 -0.13 -0.03 0.00 0.01 0.00 0.02 0.04 32 1 -0.01 0.01 -0.02 -0.00 0.00 -0.01 -0.02 0.02 -0.04 33 1 0.08 -0.01 -0.06 0.04 -0.00 -0.02 0.18 -0.02 -0.11 34 1 0.10 0.03 0.01 0.08 0.02 -0.02 0.31 0.06 -0.08 35 1 0.01 0.02 0.05 -0.03 0.01 0.04 -0.09 0.03 0.15 36 1 0.22 -0.15 -0.12 0.17 -0.01 -0.03 0.40 -0.09 -0.22 37 1 0.09 -0.09 0.05 0.84 -0.01 0.21 -0.44 -0.06 -0.15 38 1 -0.08 0.25 0.25 0.21 0.01 0.01 -0.05 -0.08 -0.10 39 1 0.00 0.09 -0.11 0.05 -0.01 0.02 -0.02 -0.03 0.04 40 1 0.02 -0.14 0.01 0.08 0.04 0.03 -0.05 0.05 0.01 41 1 -0.07 0.07 0.39 0.25 0.04 0.00 -0.09 -0.01 -0.13 42 1 0.01 0.02 0.15 -0.00 0.01 0.05 -0.02 0.05 0.26 43 1 -0.07 -0.02 0.11 -0.01 0.00 0.05 -0.09 0.01 0.23 55 56 57 A A A Frequencies -- 845.4751 849.5413 856.4057 Red. masses -- 1.4613 1.3587 1.5944 Frc consts -- 0.6155 0.5778 0.6890 IR Inten -- 136.1809 11.0330 114.5836 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 0.01 2 9 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 4 8 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 5 1 -0.00 -0.00 0.05 0.00 -0.01 -0.00 -0.00 0.03 0.03 6 7 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 7 7 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 7 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 0.00 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 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 13 6 -0.02 -0.02 -0.02 0.01 0.00 -0.00 -0.02 0.00 0.01 14 6 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 15 6 0.03 0.01 -0.06 -0.01 0.00 0.00 0.01 -0.01 0.01 16 6 -0.12 -0.01 0.07 0.01 0.00 -0.01 -0.06 0.00 0.06 17 6 0.02 -0.00 -0.02 -0.01 -0.00 0.01 0.09 0.01 -0.07 18 6 0.06 0.02 -0.04 0.00 -0.00 0.00 -0.13 0.01 0.09 19 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 20 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.03 -0.02 21 6 -0.01 0.02 0.03 -0.01 0.00 -0.00 0.03 -0.01 0.00 22 6 0.00 -0.03 0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 23 6 -0.00 0.02 0.02 0.01 -0.00 0.01 0.00 -0.01 -0.02 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 0.00 -0.00 -0.01 25 6 0.01 0.00 -0.00 0.06 0.01 0.01 0.00 -0.00 0.00 26 6 -0.01 0.01 -0.01 -0.11 -0.02 -0.02 -0.01 -0.01 0.00 27 6 -0.01 0.01 -0.01 -0.09 -0.01 -0.02 -0.01 -0.01 0.01 28 6 0.00 0.00 0.01 0.04 0.01 0.01 0.00 -0.00 -0.00 29 6 0.01 -0.02 0.00 0.04 0.00 0.01 0.00 0.01 0.00 30 6 0.00 -0.02 0.01 0.03 0.00 0.01 0.00 0.01 -0.00 31 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 33 1 -0.08 0.01 0.01 0.01 -0.00 0.00 0.06 -0.01 -0.00 34 1 0.73 -0.02 -0.44 -0.08 0.00 0.05 0.39 -0.00 -0.22 35 1 -0.31 0.03 0.31 -0.00 -0.00 0.01 0.59 0.01 -0.58 36 1 0.00 0.01 0.10 0.05 -0.00 0.00 -0.19 0.00 -0.07 37 1 -0.01 0.04 0.04 0.01 0.01 0.03 0.05 -0.03 -0.03 38 1 0.05 0.03 0.02 0.64 0.13 0.13 0.05 0.00 0.01 39 1 0.05 0.01 -0.01 0.60 0.11 0.13 0.05 0.01 0.02 40 1 -0.01 -0.02 -0.02 -0.24 -0.05 -0.05 -0.04 0.00 0.00 41 1 -0.02 -0.01 0.01 -0.25 -0.04 -0.05 -0.03 0.00 -0.01 42 1 -0.03 -0.01 -0.04 0.01 0.00 -0.00 -0.02 -0.00 0.03 43 1 0.01 0.01 -0.02 0.01 -0.00 -0.00 -0.03 -0.01 0.01 58 59 60 A A A Frequencies -- 862.8564 871.5060 872.9607 Red. masses -- 1.4853 1.9305 1.9116 Frc consts -- 0.6515 0.8639 0.8583 IR Inten -- 25.7601 182.2862 86.1088 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.00 -0.00 0.01 2 9 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 -0.01 -0.02 3 9 -0.01 -0.00 -0.01 -0.03 -0.02 -0.02 0.02 0.02 0.02 4 8 -0.00 -0.02 -0.00 -0.02 -0.06 0.00 0.01 0.06 -0.00 5 1 -0.00 -0.03 0.01 -0.01 -0.13 0.03 0.01 0.12 -0.02 6 7 0.04 0.00 0.02 -0.00 0.01 0.01 0.00 -0.01 -0.01 7 7 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 8 7 0.05 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 9 7 0.00 -0.01 0.00 -0.00 -0.02 -0.00 0.03 0.02 0.01 10 7 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 12 6 -0.19 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.00 13 6 0.01 0.01 -0.02 0.10 0.04 -0.02 -0.09 -0.04 0.02 14 6 -0.01 0.01 -0.01 -0.06 0.03 0.00 0.05 -0.03 -0.00 15 6 -0.00 0.01 -0.01 -0.04 0.05 -0.04 0.04 -0.05 0.04 16 6 -0.00 0.01 -0.00 -0.01 0.03 -0.02 0.01 -0.03 0.02 17 6 -0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.00 0.00 0.01 18 6 0.01 -0.01 0.00 -0.01 -0.03 0.06 0.00 0.03 -0.05 19 6 0.00 -0.01 0.00 0.01 -0.04 0.02 -0.01 0.04 -0.01 20 6 0.00 0.01 0.00 0.03 0.02 0.00 -0.02 -0.02 -0.00 21 6 0.00 0.01 0.01 -0.08 0.02 -0.01 0.07 -0.02 0.01 22 6 -0.00 -0.01 0.00 0.03 -0.01 0.01 -0.03 0.02 -0.01 23 6 -0.00 0.01 0.01 0.02 0.02 0.05 0.02 -0.03 -0.02 24 6 -0.00 0.00 0.01 -0.06 0.01 0.01 -0.06 -0.01 -0.03 25 6 0.00 0.00 0.00 0.08 0.02 0.02 0.10 0.02 0.02 26 6 -0.00 0.01 -0.00 -0.02 0.01 -0.01 -0.03 -0.01 -0.00 27 6 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.02 -0.01 0.01 28 6 0.00 0.00 0.00 0.05 0.01 0.02 0.07 0.01 0.01 29 6 -0.00 -0.01 -0.00 -0.08 -0.04 -0.02 -0.09 -0.00 -0.02 30 6 -0.00 -0.01 0.00 -0.07 -0.03 -0.01 -0.08 -0.00 -0.02 31 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.03 -0.00 -0.00 32 1 0.10 -0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 33 1 0.96 -0.08 0.07 -0.09 -0.01 -0.00 0.06 0.01 -0.00 34 1 0.02 0.01 0.00 0.05 0.03 0.03 -0.04 -0.03 -0.02 35 1 -0.02 -0.00 0.04 0.22 0.00 -0.12 -0.17 -0.00 0.09 36 1 -0.02 0.01 0.03 0.46 0.00 0.15 -0.42 -0.00 -0.15 37 1 -0.00 0.02 0.02 -0.17 0.04 0.03 0.00 -0.04 -0.04 38 1 -0.01 0.00 0.00 0.06 0.03 0.02 0.13 0.02 0.02 39 1 -0.00 0.00 -0.01 0.07 0.02 -0.01 0.15 0.03 0.05 40 1 0.02 -0.01 -0.00 0.54 0.08 0.09 0.56 0.12 0.13 41 1 0.01 -0.00 0.01 0.43 0.06 0.10 0.46 0.09 0.09 42 1 0.03 0.00 -0.01 0.21 0.02 -0.03 -0.19 -0.02 0.03 43 1 -0.01 -0.00 -0.00 0.06 -0.03 -0.05 -0.06 0.02 0.05 61 62 63 A A A Frequencies -- 893.6353 903.1307 909.0860 Red. masses -- 2.4858 1.4066 5.3181 Frc consts -- 1.1696 0.6760 2.5895 IR Inten -- 243.7943 6.7058 47.3289 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.02 0.00 -0.00 -0.00 0.03 -0.01 -0.11 2 9 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.01 -0.02 3 9 0.03 0.03 0.03 -0.00 -0.00 -0.00 0.01 0.01 0.01 4 8 0.02 0.10 -0.01 -0.00 -0.01 0.00 0.02 0.09 0.01 5 1 0.04 -0.01 0.02 -0.00 0.00 -0.00 0.02 0.14 -0.02 6 7 0.01 0.00 0.03 0.04 -0.01 -0.00 0.00 -0.01 -0.01 7 7 -0.00 0.04 -0.01 0.03 -0.00 0.01 0.01 0.01 -0.01 8 7 0.04 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 9 7 -0.02 -0.00 -0.02 0.00 0.00 0.00 -0.01 -0.17 0.06 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 11 6 -0.02 0.01 0.01 -0.18 0.01 -0.02 -0.01 -0.01 -0.01 12 6 -0.02 -0.01 0.01 0.02 -0.00 -0.00 0.01 0.03 -0.01 13 6 -0.04 -0.08 -0.06 0.00 0.01 0.01 -0.09 -0.07 0.05 14 6 -0.01 -0.04 0.08 0.00 0.00 -0.00 0.08 -0.07 -0.04 15 6 0.07 -0.08 0.07 -0.00 0.00 -0.00 0.01 -0.03 0.06 16 6 0.02 -0.05 0.05 -0.00 0.00 -0.00 0.04 -0.02 0.01 17 6 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 18 6 -0.05 0.07 -0.05 0.00 -0.00 0.00 -0.04 0.03 0.00 19 6 -0.01 0.06 -0.02 0.00 -0.00 0.00 -0.00 0.04 -0.01 20 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 21 6 -0.17 -0.01 -0.04 0.01 -0.00 0.00 0.02 0.02 -0.11 22 6 0.06 0.00 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.02 23 6 0.03 -0.01 -0.05 -0.00 -0.00 0.00 -0.06 0.17 0.24 24 6 0.01 -0.00 -0.03 0.00 -0.00 -0.00 -0.06 0.05 0.22 25 6 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.03 0.03 0.08 26 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.09 -0.05 27 6 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.02 0.12 -0.14 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.03 29 6 -0.01 0.02 0.00 -0.00 0.00 0.00 0.04 -0.18 -0.01 30 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.11 0.03 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 32 1 0.09 -0.04 -0.00 0.97 -0.05 0.11 0.03 -0.02 -0.01 33 1 0.07 0.00 0.05 -0.12 0.01 -0.01 -0.02 0.03 -0.01 34 1 0.04 -0.05 -0.04 0.00 0.00 -0.00 -0.11 -0.02 0.06 35 1 -0.03 0.02 -0.10 -0.00 -0.00 0.01 0.14 0.01 -0.18 36 1 0.85 -0.04 0.13 -0.03 0.00 -0.01 0.10 0.04 -0.27 37 1 -0.09 -0.03 -0.11 0.00 -0.00 0.00 -0.09 0.27 0.36 38 1 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.04 0.08 -0.00 39 1 -0.01 -0.00 0.03 0.00 -0.00 0.00 -0.01 0.01 -0.24 40 1 0.00 0.02 0.02 -0.00 0.00 0.00 0.03 -0.17 -0.16 41 1 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.12 0.03 42 1 -0.17 -0.02 -0.16 0.02 0.00 0.01 -0.31 -0.01 0.01 43 1 0.10 0.05 -0.04 -0.01 -0.01 -0.00 0.01 0.09 0.12 64 65 66 A A A Frequencies -- 939.5733 950.8196 977.8302 Red. masses -- 3.5842 4.0982 6.8188 Frc consts -- 1.8643 2.1829 3.8413 IR Inten -- 594.8614 80.8777 12.5588 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.05 0.02 0.02 -0.09 -0.00 -0.00 0.00 2 9 -0.04 -0.02 -0.05 -0.04 -0.03 -0.05 0.00 0.00 0.00 3 9 0.03 0.03 0.02 0.01 0.01 0.01 0.00 -0.00 0.00 4 8 -0.03 -0.09 0.01 -0.02 -0.07 -0.00 0.00 0.02 0.00 5 1 -0.05 -0.00 0.08 -0.04 0.01 -0.00 0.01 -0.03 -0.01 6 7 0.00 0.01 -0.01 0.00 0.01 0.00 -0.02 0.36 0.30 7 7 -0.00 -0.07 0.03 -0.00 -0.05 0.02 0.01 -0.16 -0.19 8 7 -0.01 0.02 0.00 0.01 0.01 0.00 -0.02 -0.14 0.02 9 7 -0.02 -0.10 0.06 0.01 0.13 -0.05 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 -0.00 0.03 0.14 -0.30 12 6 0.01 -0.03 -0.01 -0.00 -0.03 -0.01 -0.01 -0.14 0.16 13 6 0.01 0.19 -0.03 -0.02 0.15 -0.04 0.00 -0.03 0.05 14 6 -0.04 0.08 -0.12 -0.01 0.05 -0.02 -0.01 -0.01 0.00 15 6 0.09 -0.09 0.09 0.07 -0.06 0.06 -0.00 0.00 0.00 16 6 0.05 -0.01 0.08 0.05 -0.07 0.08 -0.00 0.00 -0.00 17 6 0.02 0.02 0.03 0.03 0.01 0.03 -0.00 -0.00 0.00 18 6 -0.03 0.06 -0.07 -0.04 0.10 -0.05 0.00 -0.00 0.00 19 6 0.00 0.04 -0.01 0.00 0.06 -0.01 -0.00 0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.01 -0.03 0.00 -0.00 0.00 0.00 21 6 0.01 -0.02 -0.01 -0.00 0.00 -0.01 0.02 -0.01 -0.01 22 6 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 23 6 0.05 0.12 -0.18 -0.08 -0.17 0.30 -0.00 0.01 -0.00 24 6 -0.02 0.03 0.08 0.02 -0.02 -0.07 -0.00 0.00 0.01 25 6 -0.01 0.01 0.04 0.00 -0.01 -0.04 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.01 -0.03 0.01 0.00 0.00 0.00 27 6 -0.01 0.04 -0.05 0.02 -0.03 0.04 -0.00 0.00 -0.00 28 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.01 -0.06 -0.00 -0.01 0.05 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 32 1 -0.02 0.07 0.04 -0.02 0.05 0.02 0.09 -0.11 -0.45 33 1 -0.02 -0.06 -0.06 -0.01 -0.06 -0.05 -0.04 -0.42 -0.33 34 1 0.06 -0.01 0.07 0.04 -0.08 0.09 -0.01 0.00 -0.00 35 1 -0.16 0.02 0.01 -0.05 0.09 -0.06 -0.00 -0.01 0.00 36 1 0.04 -0.02 0.01 0.05 -0.00 0.04 -0.06 -0.00 -0.06 37 1 0.07 0.01 -0.34 -0.13 0.00 0.55 0.01 0.00 -0.00 38 1 -0.00 0.04 -0.04 0.03 -0.03 0.07 -0.02 -0.00 -0.00 39 1 0.07 0.03 -0.06 -0.12 -0.03 0.03 0.02 0.00 -0.00 40 1 0.04 -0.06 -0.04 -0.03 0.04 0.02 0.00 -0.00 -0.00 41 1 -0.00 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.00 -0.00 42 1 0.48 0.00 0.28 0.35 -0.01 0.22 -0.02 -0.01 -0.02 43 1 -0.41 -0.29 -0.16 -0.33 -0.23 -0.15 -0.02 0.01 0.12 67 68 69 A A A Frequencies -- 980.6382 1001.4005 1004.3528 Red. masses -- 1.3442 1.3400 2.9939 Frc consts -- 0.7616 0.7917 1.7793 IR Inten -- 3.8828 0.9566 211.1738 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 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.03 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.11 0.59 0.01 6 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.02 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 0.00 9 7 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.01 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 0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.19 0.10 -0.06 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.24 -0.06 0.16 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.04 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.05 0.04 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.00 -0.02 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 0.02 23 6 -0.00 -0.01 0.02 0.00 -0.00 -0.00 0.01 0.02 -0.03 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.01 26 6 0.11 0.02 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 27 6 -0.12 -0.02 -0.03 -0.01 -0.00 -0.00 0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 0.11 0.02 0.02 -0.01 0.01 0.00 30 6 0.00 0.00 -0.00 -0.12 -0.02 -0.02 0.01 0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.08 0.03 33 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.05 34 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.11 0.01 -0.14 35 1 0.00 0.01 -0.00 0.00 0.00 0.00 0.09 -0.04 -0.01 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.21 0.00 -0.08 37 1 -0.03 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.02 -0.04 38 1 -0.63 -0.13 -0.11 -0.04 -0.00 -0.01 0.01 0.00 -0.01 39 1 0.71 0.13 0.14 0.04 0.00 0.01 -0.01 -0.01 0.00 40 1 0.05 0.01 0.02 -0.62 -0.11 -0.13 0.03 0.02 0.01 41 1 -0.06 -0.01 -0.01 0.72 0.11 0.14 -0.03 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.12 -0.07 0.33 43 1 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.32 -0.23 -0.27 70 71 72 A A A Frequencies -- 1032.3473 1037.5008 1039.9248 Red. masses -- 3.7673 2.9378 3.1157 Frc consts -- 2.3655 1.8632 1.9852 IR Inten -- 947.9851 12.1145 25.9742 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.00 2 9 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.01 3 9 0.05 0.05 0.04 0.01 0.01 0.01 0.01 0.00 0.00 4 8 0.01 0.01 0.00 0.00 0.02 0.00 -0.01 0.13 -0.01 5 1 -0.01 0.03 0.16 0.01 -0.04 0.02 0.09 -0.36 -0.03 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 -0.01 0.00 -0.01 -0.06 0.03 8 7 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.03 -0.01 9 7 -0.00 0.04 0.00 -0.00 -0.03 0.02 0.01 -0.07 -0.04 10 7 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 13 6 0.00 0.01 0.00 0.01 0.01 -0.00 0.08 0.10 -0.06 14 6 -0.00 0.01 -0.09 -0.02 -0.01 -0.01 -0.19 -0.16 0.22 15 6 0.07 -0.16 0.09 0.01 -0.03 0.01 0.02 -0.01 -0.03 16 6 -0.06 0.26 -0.08 -0.01 0.04 -0.01 -0.02 0.03 0.00 17 6 -0.05 0.00 -0.05 -0.01 0.00 -0.01 -0.01 0.01 -0.01 18 6 0.05 -0.22 0.05 0.01 -0.03 0.01 0.02 -0.03 0.01 19 6 -0.02 0.11 -0.04 -0.00 0.02 -0.01 -0.00 0.03 -0.00 20 6 -0.06 -0.12 -0.04 -0.01 -0.02 -0.01 -0.02 -0.01 -0.01 21 6 -0.02 0.03 0.03 0.01 -0.00 0.00 0.07 -0.05 -0.03 22 6 0.00 -0.04 -0.00 -0.00 0.01 0.01 -0.01 0.09 -0.01 23 6 -0.01 -0.06 0.05 -0.00 0.04 0.01 -0.01 0.03 0.02 24 6 0.00 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.01 26 6 0.01 -0.04 0.01 -0.02 0.19 -0.05 0.00 -0.03 0.01 27 6 -0.00 0.03 -0.02 0.01 -0.18 0.10 -0.00 0.02 -0.01 28 6 -0.00 0.00 0.00 0.01 -0.02 -0.04 -0.00 0.00 0.00 29 6 0.01 -0.04 0.01 -0.03 0.19 -0.05 0.00 -0.01 0.01 30 6 -0.00 0.03 -0.02 0.01 -0.17 0.10 -0.00 0.02 -0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.10 0.06 33 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 34 1 -0.14 0.27 -0.44 -0.02 0.05 -0.07 0.05 0.03 -0.09 35 1 -0.11 -0.59 -0.07 -0.03 -0.10 -0.01 -0.09 -0.09 0.07 36 1 0.08 0.02 0.17 -0.00 0.00 -0.05 -0.16 0.01 -0.60 37 1 -0.03 -0.04 0.07 -0.01 0.08 0.06 -0.01 0.10 0.10 38 1 -0.02 -0.05 0.08 0.01 0.24 -0.37 -0.01 -0.04 0.07 39 1 -0.01 0.08 0.02 0.10 -0.42 -0.08 -0.01 0.05 0.02 40 1 -0.01 -0.05 0.05 0.05 0.26 -0.35 -0.01 -0.02 0.06 41 1 -0.01 0.09 0.03 0.07 -0.44 -0.10 -0.02 0.05 0.01 42 1 -0.02 0.01 0.03 0.01 0.00 0.02 0.24 0.01 0.12 43 1 -0.07 -0.03 0.02 -0.01 -0.02 -0.02 0.07 -0.16 -0.32 73 74 75 A A A Frequencies -- 1053.5101 1102.0905 1155.9257 Red. masses -- 4.2745 2.1188 1.3622 Frc consts -- 2.7952 1.5163 1.0724 IR Inten -- 54.1835 32.6590 13.1957 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 -0.00 -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 -0.02 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 5 1 -0.02 0.08 0.00 -0.01 0.06 0.01 0.00 -0.02 -0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.02 0.37 -0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.01 -0.07 -0.04 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.02 -0.01 -0.01 -0.12 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 -0.00 0.03 0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 -0.29 -0.05 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.01 0.07 0.06 -0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.00 0.00 0.06 0.02 0.02 -0.07 -0.00 -0.00 0.01 15 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.01 0.00 0.01 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 0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 21 6 0.02 -0.02 -0.02 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.03 -0.00 -0.02 0.05 0.07 0.00 -0.02 -0.02 23 6 -0.00 0.01 0.00 0.01 0.11 -0.03 0.00 -0.01 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.07 -0.08 -0.00 -0.01 0.01 25 6 -0.00 -0.00 -0.00 0.04 -0.07 -0.14 -0.01 -0.04 0.05 26 6 -0.00 -0.00 0.00 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 0.00 -0.00 -0.00 -0.01 -0.02 0.04 0.01 0.02 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.05 0.02 29 6 -0.00 0.00 0.00 -0.02 0.07 0.04 -0.02 0.04 0.05 30 6 0.00 0.00 -0.00 -0.00 0.05 -0.04 0.02 0.00 -0.07 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 32 1 -0.02 -0.46 -0.18 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 -0.02 -0.47 -0.34 0.00 0.02 0.01 0.00 -0.00 -0.00 34 1 -0.01 0.01 -0.03 -0.00 0.01 0.01 -0.01 0.00 -0.01 35 1 -0.01 -0.02 0.02 0.00 -0.01 -0.02 -0.00 -0.01 -0.00 36 1 -0.03 -0.01 -0.16 0.01 -0.02 0.03 -0.01 0.00 0.02 37 1 -0.00 0.02 0.02 -0.15 0.59 0.57 -0.00 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.06 -0.08 0.31 -0.07 0.02 0.36 39 1 0.00 -0.00 -0.00 -0.00 -0.02 0.05 0.12 -0.29 -0.34 40 1 -0.00 0.00 0.00 -0.06 0.04 0.23 -0.10 -0.03 0.50 41 1 -0.00 -0.00 -0.00 -0.03 0.15 0.03 0.15 -0.41 -0.40 42 1 0.15 0.01 0.14 -0.02 0.00 -0.03 0.00 -0.00 0.00 43 1 -0.21 -0.03 0.15 -0.03 0.02 0.06 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1176.0454 1180.2319 1194.9192 Red. masses -- 1.6586 1.9626 1.8833 Frc consts -- 1.3516 1.6107 1.5843 IR Inten -- 69.8539 12.6579 210.3786 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 -0.01 -0.01 0.00 0.00 0.00 0.03 0.03 0.03 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.05 4 8 0.00 -0.05 -0.01 -0.00 0.02 0.00 0.00 -0.01 -0.00 5 1 -0.04 0.14 0.02 0.02 -0.07 -0.01 -0.01 0.09 -0.04 6 7 -0.00 -0.03 -0.02 -0.00 -0.09 -0.01 -0.00 0.00 -0.00 7 7 0.00 0.03 -0.03 0.00 -0.00 -0.01 -0.00 0.00 -0.00 8 7 -0.00 -0.09 0.02 0.01 0.01 -0.08 0.00 -0.01 0.01 9 7 0.00 -0.02 -0.02 -0.00 0.01 0.01 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 0.01 0.06 -0.05 0.01 0.16 -0.06 0.00 -0.00 -0.00 12 6 -0.00 0.05 0.04 -0.02 -0.16 0.06 0.00 0.02 0.00 13 6 -0.02 -0.02 0.00 0.00 0.02 0.05 -0.00 -0.01 -0.00 14 6 -0.02 0.10 0.09 0.01 -0.04 -0.04 0.01 0.02 0.02 15 6 0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.02 -0.02 -0.03 16 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 0.02 17 6 0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.05 -0.05 -0.07 18 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.03 -0.01 0.04 19 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.02 20 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.13 -0.10 -0.13 21 6 0.01 -0.06 -0.03 -0.00 0.02 0.01 -0.00 -0.00 0.01 22 6 -0.00 0.04 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.01 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 25 6 -0.00 0.01 0.01 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 -0.01 -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 0.01 0.13 -0.02 0.01 0.62 0.17 0.00 -0.02 -0.01 33 1 -0.01 0.28 0.45 -0.04 0.10 0.57 -0.00 0.02 0.01 34 1 -0.09 0.01 -0.18 0.04 -0.00 0.08 0.32 0.03 0.54 35 1 -0.02 -0.07 -0.01 0.02 0.05 0.01 0.24 0.58 0.27 36 1 0.02 -0.04 -0.26 -0.01 0.01 0.11 0.05 0.02 -0.20 37 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 38 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.04 39 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.02 -0.02 40 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 41 1 0.01 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 42 1 0.34 -0.04 -0.45 -0.20 0.03 0.29 0.01 -0.00 -0.06 43 1 -0.27 0.07 0.33 0.08 -0.01 -0.04 -0.05 -0.02 0.03 79 80 81 A A A Frequencies -- 1215.5969 1218.0636 1242.7359 Red. masses -- 1.2650 1.4467 1.6360 Frc consts -- 1.1013 1.2646 1.4887 IR Inten -- 3.8746 5.9249 12.4647 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 0.01 0.01 0.01 -0.01 -0.01 -0.01 3 9 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.01 4 8 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.03 -0.00 5 1 -0.00 0.01 -0.00 -0.02 0.15 -0.06 -0.01 0.05 -0.00 6 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.09 0.06 7 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.08 8 7 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.01 0.04 0.06 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 10 7 -0.01 0.01 0.04 0.00 -0.00 -0.00 -0.01 0.01 0.02 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.03 0.01 12 6 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.02 0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.04 14 6 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 0.07 0.04 15 6 0.00 -0.00 0.00 -0.06 -0.02 -0.08 -0.01 0.01 -0.02 16 6 0.00 0.00 -0.00 0.00 0.03 -0.01 0.00 0.01 0.00 17 6 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 0.01 0.02 0.02 18 6 0.00 -0.00 0.00 -0.04 0.03 -0.05 0.01 0.01 0.01 19 6 -0.00 0.00 -0.00 0.05 0.05 0.05 0.01 -0.01 0.01 20 6 -0.00 -0.00 -0.00 0.04 -0.08 0.06 -0.02 -0.03 -0.02 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.03 -0.02 22 6 -0.00 0.01 0.01 -0.00 -0.01 0.01 0.00 0.02 -0.01 23 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 25 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.03 26 6 0.00 0.03 -0.04 0.00 -0.00 0.00 -0.01 0.02 0.02 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.03 28 6 0.03 -0.03 -0.10 -0.00 0.00 0.00 0.02 -0.03 -0.06 29 6 -0.00 -0.02 0.03 -0.00 0.00 0.00 0.01 -0.01 -0.02 30 6 0.01 -0.05 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.03 31 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 32 1 -0.00 -0.00 0.00 0.00 -0.03 -0.02 -0.01 0.59 0.32 33 1 -0.00 -0.00 -0.00 -0.00 0.04 0.06 0.03 -0.29 -0.57 34 1 0.01 0.00 0.02 0.37 0.02 0.61 0.01 0.01 0.01 35 1 0.01 0.01 0.01 -0.27 -0.52 -0.24 -0.05 -0.13 -0.04 36 1 -0.00 -0.00 0.01 -0.00 0.01 -0.03 -0.00 -0.03 -0.02 37 1 -0.01 0.05 0.06 0.01 -0.02 -0.03 -0.03 0.09 0.12 38 1 0.05 0.08 -0.38 0.00 -0.00 0.00 -0.02 0.01 0.10 39 1 -0.17 0.50 0.38 0.00 -0.00 -0.00 0.01 -0.01 -0.04 40 1 -0.09 -0.11 0.51 -0.00 0.00 0.01 0.01 -0.01 -0.04 41 1 0.08 -0.28 -0.17 0.00 -0.00 -0.00 -0.03 0.07 0.09 42 1 -0.00 0.00 0.00 0.08 -0.01 -0.06 -0.05 -0.02 -0.07 43 1 -0.00 -0.00 0.00 -0.03 0.01 0.04 0.08 0.03 -0.03 82 83 84 A A A Frequencies -- 1244.6254 1253.7529 1256.0010 Red. masses -- 2.6942 2.4795 2.9289 Frc consts -- 2.4590 2.2964 2.7223 IR Inten -- 51.5291 6.1879 200.1246 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 0.01 0.01 2 9 -0.00 -0.00 -0.00 0.04 0.04 0.05 -0.05 -0.05 -0.06 3 9 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.03 0.03 0.03 4 8 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.03 -0.00 5 1 -0.01 0.04 -0.00 0.01 -0.08 -0.01 -0.01 0.04 -0.01 6 7 -0.01 -0.04 0.03 0.00 0.00 -0.00 0.00 0.05 -0.02 7 7 0.00 0.00 -0.04 -0.00 -0.00 0.00 -0.01 -0.02 0.05 8 7 -0.01 0.02 0.03 0.00 0.00 -0.00 0.02 0.03 -0.06 9 7 0.00 -0.02 -0.00 0.01 -0.02 -0.03 0.00 -0.01 -0.01 10 7 0.03 -0.04 -0.10 0.00 -0.00 -0.01 0.00 -0.01 -0.02 11 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.00 12 6 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.01 13 6 0.00 -0.02 -0.02 -0.01 0.00 -0.00 -0.01 -0.02 0.03 14 6 -0.00 0.02 -0.01 -0.01 0.02 0.02 0.02 0.08 0.04 15 6 0.00 -0.00 -0.00 0.05 -0.03 0.05 -0.07 0.04 -0.08 16 6 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.02 0.04 0.03 17 6 0.00 0.00 0.00 -0.07 -0.09 -0.10 0.09 0.12 0.11 18 6 0.00 0.00 0.00 -0.04 -0.02 -0.05 0.06 0.02 0.06 19 6 0.00 -0.00 0.00 -0.01 0.07 -0.01 0.01 -0.09 0.02 20 6 -0.00 -0.01 -0.00 0.07 0.02 0.08 -0.10 -0.06 -0.11 21 6 -0.00 -0.01 0.01 -0.00 -0.05 -0.00 -0.00 -0.03 -0.00 22 6 -0.01 0.01 0.02 0.01 0.11 -0.04 0.00 0.03 -0.01 23 6 -0.01 0.03 0.04 0.02 -0.08 -0.08 0.02 -0.07 -0.06 24 6 -0.00 0.01 0.00 0.01 -0.02 -0.05 0.01 -0.01 -0.04 25 6 0.01 -0.00 -0.05 -0.04 0.07 0.14 -0.03 0.05 0.10 26 6 0.03 -0.08 -0.08 0.00 -0.01 0.00 0.00 -0.01 -0.01 27 6 -0.02 0.03 0.08 0.00 0.02 -0.03 0.00 0.02 -0.02 28 6 -0.07 0.10 0.26 -0.01 0.01 0.04 -0.01 0.01 0.05 29 6 -0.02 0.02 0.07 0.01 -0.05 -0.01 0.01 -0.03 -0.01 30 6 0.02 0.01 -0.10 -0.01 0.02 0.02 -0.00 0.01 0.01 31 6 0.01 -0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.01 32 1 -0.00 0.28 0.15 -0.00 -0.02 -0.01 -0.00 -0.26 -0.12 33 1 0.01 -0.13 -0.27 0.00 0.00 0.01 -0.01 0.08 0.22 34 1 -0.00 0.00 -0.00 0.07 -0.03 0.11 -0.02 0.05 -0.04 35 1 -0.00 -0.02 -0.01 0.04 0.23 0.05 -0.08 -0.35 -0.07 36 1 0.01 -0.00 -0.06 -0.11 -0.11 0.42 -0.00 -0.04 0.03 37 1 0.05 -0.12 -0.15 -0.13 0.35 0.49 -0.10 0.29 0.41 38 1 0.10 -0.03 -0.51 0.03 0.03 -0.22 0.03 0.02 -0.22 39 1 -0.03 0.03 0.10 0.03 -0.04 -0.08 0.01 -0.01 -0.04 40 1 -0.01 0.05 0.01 0.06 -0.01 -0.28 0.04 -0.00 -0.20 41 1 0.14 -0.37 -0.41 0.06 -0.19 -0.14 0.06 -0.18 -0.14 42 1 -0.00 -0.01 -0.05 0.02 -0.01 -0.00 -0.24 0.02 0.19 43 1 0.00 0.01 0.01 0.03 0.01 -0.03 0.18 -0.01 -0.13 85 86 87 A A A Frequencies -- 1276.7108 1293.2451 1306.6406 Red. masses -- 3.2579 2.8889 1.6150 Frc consts -- 3.1288 2.8467 1.6245 IR Inten -- 113.2506 164.3052 52.8540 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 2 9 0.01 0.01 0.01 0.02 0.02 0.02 0.01 0.01 0.01 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.00 -0.05 -0.00 -0.05 -0.04 -0.01 0.06 -0.04 0.00 5 1 -0.02 0.05 -0.01 0.07 -0.66 -0.04 -0.09 0.70 0.04 6 7 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.02 0.01 7 7 -0.00 -0.04 0.03 -0.00 -0.03 0.02 -0.00 -0.02 0.02 8 7 0.02 0.06 -0.06 0.02 0.05 -0.04 0.01 0.05 -0.05 9 7 0.02 -0.13 -0.07 -0.02 0.08 0.05 -0.00 0.01 0.00 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.02 12 6 -0.00 -0.05 -0.02 -0.00 -0.04 -0.02 -0.00 -0.04 -0.01 13 6 -0.01 -0.04 0.03 -0.04 -0.03 0.02 0.01 -0.03 0.03 14 6 -0.01 0.17 0.03 0.07 0.22 0.11 -0.12 0.05 -0.03 15 6 0.02 -0.00 0.02 0.04 0.02 0.04 0.02 -0.00 0.03 16 6 -0.01 0.00 -0.02 -0.03 -0.01 -0.04 -0.00 -0.01 0.00 17 6 -0.02 -0.02 -0.02 -0.04 -0.06 -0.05 -0.01 -0.03 -0.02 18 6 -0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 -0.03 19 6 0.00 0.02 0.00 0.01 0.04 0.00 0.01 0.02 0.01 20 6 0.00 -0.03 0.01 0.02 -0.05 0.04 0.03 0.02 0.04 21 6 -0.01 -0.14 0.02 0.03 -0.01 -0.11 0.01 0.02 0.03 22 6 -0.00 0.24 0.02 0.01 -0.11 -0.05 -0.01 -0.07 0.03 23 6 -0.03 0.01 0.10 0.00 0.06 -0.00 0.00 -0.02 -0.02 24 6 -0.00 0.12 0.00 -0.01 -0.10 0.06 0.01 0.01 -0.02 25 6 0.01 0.03 -0.09 0.02 -0.08 -0.01 -0.01 0.01 0.02 26 6 -0.00 -0.01 0.03 0.00 0.01 -0.03 -0.00 -0.00 0.00 27 6 0.00 -0.03 0.01 -0.01 0.01 0.02 0.00 0.00 -0.00 28 6 0.01 0.01 -0.04 -0.00 -0.01 0.02 0.00 -0.00 0.00 29 6 -0.01 0.01 0.02 -0.00 0.02 -0.01 0.00 -0.01 -0.00 30 6 0.01 -0.04 -0.00 -0.00 0.02 -0.02 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.10 -0.02 -0.00 -0.08 -0.02 -0.00 -0.01 0.02 33 1 0.00 -0.01 0.05 0.01 -0.01 0.04 -0.00 -0.03 0.01 34 1 0.03 -0.00 0.04 0.01 -0.01 -0.00 -0.05 -0.01 -0.07 35 1 -0.02 -0.03 -0.01 -0.05 -0.10 -0.08 -0.01 0.06 0.01 36 1 -0.08 -0.17 0.25 0.06 0.02 -0.38 0.14 0.09 -0.57 37 1 0.11 -0.40 -0.43 -0.01 0.08 0.02 -0.02 0.05 0.08 38 1 -0.05 -0.06 0.33 0.03 0.04 -0.18 -0.00 -0.00 0.00 39 1 -0.01 -0.00 0.03 0.00 -0.00 0.01 -0.00 0.01 -0.00 40 1 -0.02 -0.00 0.09 -0.03 0.01 0.11 0.01 -0.00 -0.04 41 1 0.01 -0.05 -0.01 -0.05 0.17 0.10 0.01 -0.04 -0.03 42 1 -0.29 0.02 0.17 -0.22 0.00 0.15 -0.10 0.01 0.03 43 1 0.26 0.04 -0.14 0.18 0.06 -0.09 0.23 0.04 -0.08 88 89 90 A A A Frequencies -- 1328.6252 1333.2882 1342.8617 Red. masses -- 1.7820 2.2990 2.0064 Frc consts -- 1.8534 2.4079 2.1318 IR Inten -- 47.8479 6.2783 48.4437 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.04 -0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.01 5 1 -0.06 0.44 0.01 -0.02 0.17 -0.00 -0.02 0.17 0.01 6 7 -0.00 -0.06 0.00 0.01 0.14 -0.01 0.00 0.05 -0.01 7 7 -0.00 0.01 0.05 0.01 -0.02 -0.12 0.00 0.00 -0.04 8 7 0.00 0.00 0.04 0.01 0.00 -0.10 0.01 -0.01 -0.01 9 7 -0.01 0.03 0.02 0.01 0.01 -0.03 -0.03 0.03 0.10 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.01 0.06 -0.07 -0.02 -0.14 0.15 -0.01 -0.04 0.05 12 6 0.00 0.01 -0.00 -0.00 -0.03 0.01 -0.00 -0.01 0.01 13 6 -0.01 -0.00 -0.00 0.03 -0.00 0.02 -0.01 0.00 0.02 14 6 -0.09 -0.01 0.04 -0.03 -0.03 0.03 -0.04 -0.01 0.06 15 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 16 6 0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.00 0.01 17 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 18 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 19 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 21 6 0.02 -0.02 -0.06 0.01 -0.01 -0.01 0.02 -0.00 -0.07 22 6 0.02 0.03 -0.09 0.01 0.03 -0.02 0.03 -0.03 -0.12 23 6 -0.01 0.04 0.02 -0.00 0.03 0.01 -0.00 0.01 0.00 24 6 -0.01 -0.06 0.05 -0.01 -0.05 0.02 -0.01 0.00 0.04 25 6 0.02 -0.10 0.01 0.01 -0.07 0.03 0.01 -0.00 -0.06 26 6 0.00 0.01 -0.01 -0.00 0.00 0.01 0.01 0.02 -0.08 27 6 -0.01 0.02 0.02 -0.01 0.02 0.01 -0.00 0.01 0.00 28 6 -0.00 0.02 0.00 -0.00 0.04 -0.01 0.01 -0.13 0.06 29 6 0.00 0.02 -0.02 0.00 0.01 -0.02 -0.01 0.03 0.00 30 6 0.00 0.00 -0.02 0.00 -0.00 -0.02 -0.01 0.05 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 32 1 0.01 -0.16 -0.20 -0.02 0.32 0.43 -0.01 0.09 0.12 33 1 -0.00 -0.02 -0.04 -0.01 0.06 0.18 -0.01 0.03 0.09 34 1 0.00 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.01 35 1 0.02 0.05 0.04 0.01 0.02 0.02 0.01 0.03 0.03 36 1 -0.12 -0.08 0.45 -0.06 -0.04 0.23 -0.09 -0.05 0.31 37 1 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.00 0.00 -0.01 38 1 0.05 0.06 -0.30 0.05 0.06 -0.32 -0.08 -0.06 0.46 39 1 0.05 -0.15 -0.11 0.07 -0.18 -0.15 -0.13 0.37 0.29 40 1 -0.05 -0.03 0.27 -0.05 -0.04 0.25 0.06 0.10 -0.38 41 1 -0.08 0.26 0.18 -0.07 0.23 0.16 0.08 -0.23 -0.20 42 1 0.04 -0.01 -0.05 -0.06 0.02 0.01 0.08 -0.01 -0.04 43 1 0.24 -0.02 -0.24 -0.25 0.02 0.31 0.10 0.01 -0.07 91 92 93 A A A Frequencies -- 1360.4500 1369.2824 1378.5401 Red. masses -- 2.0779 4.0889 6.3130 Frc consts -- 2.2659 4.5169 7.0685 IR Inten -- 220.1758 29.4727 10.0135 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 0.01 -0.01 0.01 3 9 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 4 8 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.00 5 1 0.01 -0.10 0.01 -0.01 0.05 -0.00 0.03 -0.27 -0.03 6 7 0.01 0.05 -0.05 -0.01 -0.04 0.06 0.00 0.01 -0.01 7 7 0.01 0.04 -0.07 -0.01 -0.04 0.06 0.00 0.01 -0.00 8 7 0.01 -0.07 0.05 -0.00 0.07 -0.07 0.01 0.00 0.00 9 7 -0.02 -0.02 0.09 -0.05 0.00 0.18 0.01 -0.03 -0.02 10 7 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.01 -0.05 0.04 0.00 0.04 -0.02 -0.00 -0.01 -0.00 12 6 -0.01 -0.01 0.05 0.01 -0.00 -0.06 -0.00 -0.01 0.01 13 6 -0.10 0.02 0.06 0.08 -0.02 -0.04 -0.06 -0.01 0.03 14 6 0.01 0.00 -0.02 -0.02 0.00 0.10 0.05 0.07 -0.04 15 6 -0.00 0.01 0.00 -0.00 -0.06 0.00 -0.00 -0.27 0.03 16 6 -0.00 0.00 -0.01 0.02 -0.03 0.03 0.07 -0.10 0.11 17 6 0.01 -0.01 0.01 -0.03 0.09 -0.05 -0.11 0.33 -0.16 18 6 -0.00 0.01 -0.00 -0.00 -0.06 -0.01 -0.00 -0.19 -0.00 19 6 -0.00 -0.00 -0.01 0.03 -0.01 0.03 0.08 -0.06 0.11 20 6 0.00 -0.01 0.00 -0.00 0.08 -0.02 -0.02 0.33 -0.09 21 6 0.00 0.00 -0.01 0.02 0.01 -0.08 -0.02 -0.02 0.05 22 6 0.01 -0.03 -0.05 0.04 -0.07 -0.14 -0.01 0.02 0.02 23 6 0.00 -0.04 -0.02 0.01 -0.05 -0.03 -0.00 -0.02 0.01 24 6 0.00 0.08 -0.02 0.00 0.09 0.00 0.00 0.05 -0.03 25 6 -0.00 0.07 -0.04 -0.00 0.15 -0.10 0.00 -0.09 0.05 26 6 -0.00 -0.03 0.04 -0.00 -0.05 0.07 0.01 0.02 -0.05 27 6 0.01 -0.04 0.01 0.02 -0.10 -0.01 -0.02 0.07 0.03 28 6 -0.01 0.11 -0.04 -0.02 0.19 -0.06 0.01 -0.08 0.03 29 6 -0.00 -0.02 0.03 -0.01 -0.04 0.09 0.01 0.02 -0.07 30 6 0.02 -0.06 -0.02 0.03 -0.11 -0.05 -0.01 0.05 0.03 31 6 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 32 1 -0.01 0.12 0.13 0.01 -0.09 -0.08 -0.00 0.02 0.02 33 1 -0.00 0.02 0.12 0.00 -0.02 -0.10 0.00 -0.03 -0.01 34 1 -0.01 0.00 -0.00 0.06 -0.04 0.08 0.23 -0.12 0.34 35 1 -0.00 0.01 0.00 -0.01 -0.02 0.03 0.04 -0.11 0.03 36 1 0.01 0.01 -0.04 -0.03 -0.02 0.13 0.10 0.01 -0.26 37 1 -0.02 0.03 0.09 -0.04 0.08 0.15 0.01 -0.04 -0.01 38 1 0.01 -0.02 -0.03 -0.01 -0.07 0.11 0.01 0.03 -0.09 39 1 0.04 -0.14 -0.07 0.02 -0.11 0.00 0.02 -0.05 -0.06 40 1 -0.03 -0.05 0.19 -0.03 -0.06 0.18 -0.01 0.00 0.05 41 1 -0.01 0.03 0.05 0.00 -0.03 0.02 -0.02 0.05 0.03 42 1 0.39 -0.08 -0.12 -0.27 0.06 0.06 0.17 -0.05 -0.05 43 1 0.57 0.04 -0.52 -0.50 -0.01 0.50 0.26 0.07 -0.18 94 95 96 A A A Frequencies -- 1390.0025 1394.3804 1427.4536 Red. masses -- 4.2080 2.9152 4.0231 Frc consts -- 4.7902 3.3395 4.8298 IR Inten -- 438.9592 211.6665 88.2882 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 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 0.00 -0.03 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 4 8 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 5 1 0.02 -0.16 0.01 0.01 -0.07 -0.01 0.01 -0.12 0.01 6 7 -0.01 -0.04 0.11 -0.01 -0.03 0.09 0.00 0.00 -0.01 7 7 -0.01 -0.05 0.06 -0.01 -0.04 0.05 0.00 0.00 -0.00 8 7 0.03 0.08 -0.16 0.04 0.09 -0.16 -0.00 0.00 0.02 9 7 -0.03 -0.08 0.12 0.02 0.05 -0.08 0.00 -0.01 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.03 0.01 -0.00 0.02 0.01 0.00 -0.00 -0.00 12 6 0.01 0.01 -0.08 0.01 -0.01 -0.07 -0.00 -0.00 0.00 13 6 -0.06 -0.01 0.09 -0.10 -0.01 0.13 0.00 -0.01 -0.02 14 6 0.04 -0.06 -0.01 0.01 -0.03 -0.03 0.05 0.04 0.03 15 6 -0.01 0.06 -0.01 -0.02 -0.04 -0.01 -0.16 -0.09 -0.19 16 6 -0.02 0.01 -0.03 0.01 0.02 0.01 0.10 0.12 0.13 17 6 0.03 -0.05 0.04 0.01 0.02 0.02 0.10 -0.01 0.12 18 6 0.00 0.03 -0.00 0.00 -0.01 0.01 -0.14 -0.19 -0.17 19 6 -0.02 -0.00 -0.02 -0.01 0.01 -0.01 0.07 0.13 0.08 20 6 0.01 -0.05 0.02 -0.00 0.01 -0.01 0.06 -0.06 0.09 21 6 -0.02 -0.01 0.04 0.01 0.01 -0.01 0.00 -0.00 -0.01 22 6 0.02 0.00 -0.08 -0.01 0.01 0.04 -0.01 -0.00 0.02 23 6 0.00 -0.10 -0.00 -0.00 0.07 0.01 0.00 -0.01 -0.00 24 6 0.01 0.24 -0.07 -0.01 -0.16 0.05 0.00 0.01 -0.00 25 6 0.01 -0.12 0.04 -0.01 0.07 -0.02 0.00 -0.00 -0.00 26 6 0.02 0.00 -0.09 -0.01 0.00 0.06 0.00 -0.00 -0.01 27 6 -0.04 0.10 0.09 0.02 -0.06 -0.06 -0.00 0.01 0.01 28 6 0.01 -0.07 0.04 -0.00 0.04 -0.02 -0.00 -0.00 0.00 29 6 0.02 0.02 -0.14 -0.02 -0.01 0.08 0.00 -0.00 -0.01 30 6 -0.02 0.05 0.05 0.01 -0.03 -0.03 -0.00 0.00 0.01 31 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 33 1 0.01 -0.04 -0.18 0.01 -0.04 -0.14 0.00 -0.00 0.01 34 1 -0.02 0.01 -0.03 0.02 0.02 0.03 -0.20 0.16 -0.31 35 1 -0.01 0.04 0.01 0.04 0.05 0.02 0.10 0.66 0.24 36 1 0.02 0.01 -0.09 -0.05 -0.01 0.14 0.01 0.00 -0.07 37 1 -0.02 -0.04 0.11 0.02 0.02 -0.08 -0.00 -0.00 0.01 38 1 0.01 -0.00 -0.06 -0.00 0.01 0.02 -0.00 -0.00 0.01 39 1 0.07 -0.20 -0.14 -0.04 0.14 0.09 0.00 -0.02 -0.01 40 1 -0.05 -0.05 0.29 0.03 0.04 -0.20 -0.00 -0.01 0.02 41 1 -0.03 0.07 0.07 0.02 -0.03 -0.04 0.00 -0.01 -0.00 42 1 0.48 -0.07 -0.37 0.63 -0.11 -0.46 -0.04 -0.03 0.15 43 1 -0.07 0.15 0.27 0.21 0.18 0.07 0.04 0.09 0.05 97 98 99 A A A Frequencies -- 1435.4750 1465.5086 1466.4221 Red. masses -- 4.6056 3.2764 1.4931 Frc consts -- 5.5915 4.1460 1.8917 IR Inten -- 13.2594 73.4814 114.2578 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 -0.01 -0.01 -0.01 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 -0.02 -0.00 -0.00 0.02 -0.00 -0.00 0.03 -0.01 6 7 0.02 0.07 -0.20 -0.00 0.00 0.00 0.00 0.01 -0.02 7 7 -0.02 0.09 0.20 0.00 -0.00 -0.00 0.00 -0.01 -0.01 8 7 0.01 0.16 -0.01 0.00 0.00 -0.00 -0.02 0.04 0.05 9 7 -0.00 0.00 0.00 0.01 0.04 -0.05 -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 0.01 -0.19 -0.22 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 -0.04 -0.12 0.28 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 13 6 0.00 -0.04 -0.01 -0.00 0.00 0.02 -0.02 -0.04 -0.10 14 6 0.01 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.04 0.01 16 6 -0.00 0.01 -0.00 0.01 -0.00 0.01 -0.03 0.01 -0.05 17 6 0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.03 0.03 0.05 18 6 0.00 0.01 0.01 0.00 0.01 0.00 0.03 0.00 0.03 19 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.06 -0.00 -0.07 20 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 0.04 21 6 -0.00 -0.00 -0.00 0.02 0.02 -0.04 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.01 -0.01 -0.01 0.05 0.00 -0.00 -0.01 23 6 -0.00 0.00 -0.00 0.00 0.04 -0.01 -0.00 0.01 0.00 24 6 -0.00 0.00 0.00 -0.01 -0.12 0.05 0.00 -0.01 -0.00 25 6 0.00 0.00 -0.00 -0.01 0.11 -0.05 -0.00 0.01 -0.00 26 6 0.00 -0.00 -0.00 0.05 -0.08 -0.17 0.00 -0.01 -0.01 27 6 0.00 -0.00 0.00 -0.04 0.03 0.17 -0.00 0.00 0.01 28 6 -0.00 0.00 -0.00 -0.01 0.12 -0.05 -0.00 0.01 -0.01 29 6 -0.00 0.00 0.00 0.05 -0.09 -0.15 0.00 -0.01 -0.01 30 6 0.00 -0.00 -0.00 -0.05 0.06 0.19 -0.00 0.01 0.02 31 6 0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 32 1 0.02 0.34 0.04 -0.00 -0.00 0.00 0.00 -0.05 -0.03 33 1 -0.00 -0.46 -0.27 -0.00 0.00 0.01 -0.01 -0.01 0.06 34 1 0.01 0.01 0.01 -0.02 0.00 -0.03 0.11 0.01 0.17 35 1 0.01 0.00 0.00 -0.01 -0.03 -0.02 0.05 0.04 0.05 36 1 -0.01 -0.01 0.03 -0.03 0.00 0.10 0.01 -0.00 -0.02 37 1 -0.00 0.00 0.00 0.01 0.03 -0.03 0.00 -0.00 -0.01 38 1 -0.00 -0.00 0.00 -0.05 -0.19 0.43 -0.00 -0.01 0.03 39 1 -0.00 0.00 0.00 0.10 -0.38 -0.12 0.01 -0.03 -0.01 40 1 -0.00 -0.00 0.00 -0.03 -0.20 0.33 -0.00 -0.02 0.02 41 1 -0.00 0.00 0.00 0.10 -0.42 -0.16 0.01 -0.04 -0.02 42 1 0.11 0.01 -0.45 -0.03 0.03 -0.11 0.34 -0.25 0.49 43 1 -0.20 -0.04 0.16 -0.01 -0.08 -0.07 0.18 0.56 0.37 100 101 102 A A A Frequencies -- 1479.5758 1495.2539 1502.4160 Red. masses -- 2.6949 4.2157 3.5408 Frc consts -- 3.4759 5.5533 4.7090 IR Inten -- 189.0694 450.6038 28.8264 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 0.02 0.03 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 -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 0.01 0.04 0.00 -0.00 0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.03 -0.07 7 7 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.10 -0.12 8 7 -0.01 0.03 0.02 -0.00 0.00 0.00 -0.02 0.24 0.21 9 7 0.00 -0.00 -0.01 0.04 0.03 -0.17 -0.00 -0.01 0.00 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.10 0.10 12 6 -0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.20 -0.07 13 6 -0.02 -0.02 -0.06 -0.00 0.00 0.00 0.01 -0.06 -0.02 14 6 -0.01 -0.04 -0.01 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.00 0.10 -0.01 0.01 0.01 0.01 -0.00 0.01 -0.00 16 6 0.08 -0.03 0.11 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 17 6 -0.10 -0.10 -0.13 0.01 0.03 0.01 0.00 0.01 0.00 18 6 -0.03 0.04 -0.04 0.00 -0.02 0.00 -0.00 -0.01 -0.00 19 6 0.13 -0.02 0.16 -0.02 -0.00 -0.02 0.00 -0.00 0.00 20 6 -0.10 -0.03 -0.12 0.02 -0.00 0.02 0.00 -0.00 0.00 21 6 0.00 0.01 -0.01 0.01 0.02 -0.02 0.00 0.01 -0.02 22 6 -0.00 0.00 0.02 -0.02 0.01 0.07 -0.01 -0.01 0.03 23 6 0.00 -0.02 -0.01 0.04 -0.18 -0.14 0.00 -0.00 -0.00 24 6 -0.01 0.02 0.02 -0.09 0.12 0.33 0.00 0.02 -0.02 25 6 0.00 -0.01 -0.00 0.01 -0.02 -0.05 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.02 0.04 -0.11 -0.00 0.00 0.01 27 6 0.00 -0.00 -0.00 0.01 -0.07 0.01 0.00 0.01 -0.00 28 6 -0.00 -0.00 0.01 -0.02 0.02 0.10 0.00 -0.01 0.00 29 6 -0.00 0.01 0.00 -0.00 0.07 -0.05 -0.00 0.00 0.00 30 6 0.00 -0.01 -0.01 0.03 -0.11 -0.07 0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 32 1 0.00 -0.02 -0.02 -0.00 -0.01 -0.00 -0.01 -0.32 -0.11 33 1 -0.00 -0.02 0.03 -0.00 -0.00 0.01 -0.04 -0.02 0.31 34 1 -0.26 -0.02 -0.41 0.05 -0.01 0.08 0.00 -0.00 0.01 35 1 -0.14 -0.20 -0.15 0.02 0.04 0.03 0.00 0.01 0.00 36 1 -0.03 -0.00 0.12 -0.01 0.01 0.03 -0.02 0.01 0.05 37 1 -0.01 0.01 0.03 -0.11 0.21 0.41 0.00 -0.01 -0.01 38 1 -0.00 0.00 0.01 -0.07 -0.02 0.31 0.00 0.01 -0.03 39 1 -0.01 0.02 0.02 -0.10 0.24 0.26 0.00 0.00 -0.01 40 1 -0.00 0.01 0.02 -0.07 0.02 0.34 0.00 0.01 -0.02 41 1 -0.01 0.03 0.02 -0.09 0.26 0.22 -0.00 0.01 -0.00 42 1 0.35 -0.19 0.29 0.01 0.00 -0.02 0.06 0.06 -0.70 43 1 0.14 0.41 0.27 -0.00 -0.01 -0.00 -0.17 -0.22 -0.04 103 104 105 A A A Frequencies -- 1560.6544 1574.0150 1578.6158 Red. masses -- 4.4259 4.6773 7.6090 Frc consts -- 6.3513 6.8275 11.1720 IR Inten -- 113.0096 134.2278 952.4287 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 0.01 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 4 8 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 5 1 0.01 -0.04 0.01 0.00 -0.03 0.00 0.00 -0.02 0.02 6 7 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.04 7 7 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.03 -0.02 8 7 -0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 9 7 -0.01 0.04 0.02 0.01 0.03 -0.04 0.01 0.06 -0.03 10 7 0.01 -0.01 -0.02 -0.01 0.01 0.03 -0.00 0.01 0.01 11 6 -0.00 0.03 0.03 -0.00 0.04 0.03 -0.00 0.05 0.04 12 6 -0.00 -0.01 0.02 -0.00 0.01 0.04 -0.01 0.01 0.06 13 6 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 14 6 0.04 0.00 -0.05 0.02 0.01 -0.01 0.02 -0.05 -0.08 15 6 -0.04 -0.09 -0.04 -0.06 -0.17 -0.06 0.09 0.32 0.08 16 6 0.02 0.06 0.02 0.02 0.09 0.03 -0.06 -0.15 -0.06 17 6 0.01 -0.12 0.02 0.01 -0.17 0.03 -0.00 0.26 -0.03 18 6 0.01 0.09 0.01 0.02 0.14 0.03 -0.06 -0.24 -0.08 19 6 0.01 -0.03 0.02 -0.00 -0.05 -0.00 0.04 0.08 0.05 20 6 -0.01 0.08 -0.02 0.00 0.14 -0.02 -0.02 -0.22 0.02 21 6 -0.08 -0.09 0.25 -0.04 -0.04 0.12 -0.09 -0.08 0.26 22 6 0.07 0.07 -0.25 0.03 0.03 -0.12 0.08 0.08 -0.25 23 6 -0.01 0.06 0.04 0.01 -0.06 -0.05 -0.00 0.02 0.01 24 6 0.01 -0.13 -0.03 -0.05 0.04 0.20 -0.04 -0.09 0.14 25 6 -0.04 0.06 0.13 0.05 -0.10 -0.17 0.03 -0.06 -0.08 26 6 0.01 0.05 -0.11 -0.01 -0.04 0.07 0.00 -0.01 -0.01 27 6 0.03 -0.11 -0.03 -0.03 0.09 0.06 -0.01 0.02 0.04 28 6 -0.03 0.07 0.10 0.03 -0.02 -0.15 0.01 0.04 -0.09 29 6 0.01 0.03 -0.10 -0.02 -0.06 0.15 -0.01 -0.05 0.10 30 6 0.02 -0.08 -0.02 -0.02 0.11 0.02 -0.02 0.07 0.01 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 -0.07 -0.03 0.00 -0.08 -0.03 0.00 -0.12 -0.05 33 1 0.00 -0.03 -0.02 0.00 -0.04 -0.05 0.00 -0.07 -0.08 34 1 -0.03 0.07 -0.07 -0.03 0.10 -0.07 0.04 -0.17 0.11 35 1 -0.04 -0.06 -0.06 -0.04 -0.10 -0.10 0.04 0.19 0.17 36 1 0.12 -0.03 -0.38 0.07 -0.02 -0.19 0.09 -0.02 -0.31 37 1 0.02 -0.01 -0.06 -0.04 0.10 0.18 -0.02 0.06 0.08 38 1 -0.07 -0.02 0.41 0.06 0.01 -0.34 0.02 0.00 -0.10 39 1 -0.09 0.22 0.24 0.09 -0.25 -0.21 0.04 -0.13 -0.08 40 1 -0.06 -0.03 0.33 0.08 0.02 -0.39 0.05 -0.00 -0.22 41 1 -0.08 0.20 0.21 0.10 -0.23 -0.26 0.06 -0.14 -0.16 42 1 -0.04 0.02 -0.03 -0.04 0.01 -0.01 0.05 -0.02 0.01 43 1 -0.05 -0.03 0.01 -0.03 -0.03 0.00 -0.05 0.03 0.07 106 107 108 A A A Frequencies -- 1585.5310 1628.2890 1649.9161 Red. masses -- 4.6532 7.0673 8.0971 Frc consts -- 6.8922 11.0399 12.9868 IR Inten -- 55.2150 0.4679 217.7084 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 0.02 0.00 0.02 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -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 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 6 7 0.02 -0.06 -0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.00 -0.12 -0.10 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.02 -0.03 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.01 0.01 -0.00 0.03 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.01 0.23 0.21 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.03 0.09 0.32 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.00 0.04 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.02 0.00 -0.02 15 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.12 0.01 -0.15 16 6 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.25 -0.06 0.34 17 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.18 0.14 -0.26 18 6 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.14 0.07 0.17 19 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.24 0.03 -0.30 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.14 -0.19 0.20 21 6 0.02 0.02 -0.07 -0.02 -0.02 0.05 -0.02 -0.01 0.04 22 6 -0.02 -0.02 0.06 0.02 0.01 -0.06 0.01 0.01 -0.03 23 6 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 24 6 0.01 0.01 -0.04 -0.01 -0.09 0.06 -0.00 0.01 0.01 25 6 -0.01 0.02 0.02 -0.03 0.36 -0.17 0.00 -0.00 -0.01 26 6 -0.00 0.00 0.00 -0.00 -0.19 0.18 -0.00 -0.00 0.01 27 6 0.00 -0.00 -0.01 -0.06 0.27 0.04 -0.00 0.00 -0.00 28 6 -0.00 -0.01 0.02 0.04 -0.33 0.10 0.00 -0.00 0.00 29 6 0.00 0.01 -0.02 0.00 0.16 -0.15 0.00 0.00 -0.00 30 6 0.00 -0.02 -0.00 0.05 -0.24 -0.01 -0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 -0.00 -0.54 -0.20 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.02 -0.35 -0.44 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.29 -0.05 -0.42 35 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.02 -0.26 0.05 36 1 -0.03 0.00 0.09 0.02 -0.01 -0.07 0.01 0.01 -0.10 37 1 0.01 -0.02 -0.03 -0.01 0.07 0.05 -0.00 0.01 0.02 38 1 -0.00 -0.00 0.02 0.09 -0.13 -0.34 0.00 -0.00 -0.01 39 1 -0.01 0.03 0.01 0.10 -0.17 -0.33 0.00 -0.00 -0.00 40 1 -0.01 0.00 0.05 -0.07 0.12 0.23 -0.00 0.00 0.00 41 1 -0.01 0.03 0.03 -0.06 0.08 0.26 -0.00 -0.00 0.00 42 1 0.01 -0.02 0.07 -0.00 0.00 -0.00 -0.05 0.02 -0.02 43 1 -0.02 0.05 0.11 -0.01 -0.00 0.00 0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1680.9153 2364.2729 3122.9011 Red. masses -- 5.9894 12.6794 1.0652 Frc consts -- 9.9707 41.7584 6.1209 IR Inten -- 35.4650 179.5781 8.1968 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 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.01 -0.02 0.15 -0.20 -0.53 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 0.05 -0.01 0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.01 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 -0.01 -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 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 -0.00 -0.02 -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 -0.01 0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.07 0.02 0.31 -0.00 0.00 0.01 -0.00 0.00 -0.00 27 6 0.08 -0.16 -0.23 0.00 -0.01 -0.01 -0.00 0.00 -0.00 28 6 -0.05 0.06 0.17 0.03 -0.04 -0.11 0.00 -0.00 -0.00 29 6 0.07 -0.03 -0.29 0.00 0.00 -0.01 0.00 -0.00 -0.00 30 6 -0.08 0.17 0.24 -0.00 0.00 0.01 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.01 -0.20 0.28 0.73 -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 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.05 0.13 -0.37 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.09 0.32 0.13 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.04 -0.14 0.33 0.00 -0.01 0.00 -0.00 0.00 0.00 41 1 0.09 -0.33 -0.13 -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 -0.10 -0.39 -0.07 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.47 0.57 -0.53 112 113 114 A A A Frequencies -- 3171.2216 3218.5430 3226.0678 Red. masses -- 1.0886 1.1027 1.0889 Frc consts -- 6.4500 6.7304 6.6768 IR Inten -- 173.8013 0.9366 5.6443 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 -0.09 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 -0.05 0.04 -0.05 -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 0.02 -0.07 -0.01 27 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 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 -0.01 -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 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.59 -0.47 0.65 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.18 0.82 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.32 0.40 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.08 0.01 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.03 42 1 -0.00 -0.00 -0.00 0.25 0.86 0.16 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.21 0.24 -0.23 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3232.2495 3242.3239 3247.1404 Red. masses -- 1.0898 1.0961 1.0957 Frc consts -- 6.7085 6.7893 6.8066 IR Inten -- 1.2513 7.1501 2.5863 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 -0.00 0.01 0.00 -0.01 0.04 0.01 0.00 -0.01 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.05 -0.06 -0.00 -0.01 0.01 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.01 -0.07 -0.01 -0.00 0.01 0.00 -0.01 0.04 0.01 30 6 0.00 0.03 -0.03 0.00 0.01 -0.01 0.00 0.05 -0.06 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 -0.01 -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 0.01 0.00 37 1 0.00 0.00 -0.00 0.01 0.03 -0.02 -0.00 -0.01 0.00 38 1 0.02 -0.07 -0.01 0.11 -0.49 -0.06 -0.01 0.07 0.01 39 1 0.00 0.03 -0.04 -0.04 -0.53 0.66 0.01 0.07 -0.09 40 1 -0.17 0.83 0.11 0.01 -0.06 -0.01 0.10 -0.48 -0.07 41 1 -0.02 -0.32 0.39 -0.01 -0.07 0.09 -0.04 -0.53 0.67 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 -- 3248.1020 3251.1769 3288.1636 Red. masses -- 1.0913 1.0879 1.0975 Frc consts -- 6.7835 6.7754 6.9916 IR Inten -- 4.6549 16.2292 4.8736 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 0.01 0.04 -0.08 12 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 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 -0.09 -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 -0.08 -0.01 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 -0.00 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 -0.12 -0.47 0.87 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.04 34 1 0.02 1.00 0.01 0.00 0.03 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 -0.03 -0.00 0.01 0.99 0.11 -0.00 -0.00 -0.00 37 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -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 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.01 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 -0.00 121 122 123 A A A Frequencies -- 3294.5749 3311.0582 3825.2389 Red. masses -- 1.0930 1.1001 1.0662 Frc consts -- 6.9899 7.1060 9.1923 IR Inten -- 26.4652 1.4156 51.4494 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 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.98 0.19 0.06 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 -0.01 -0.08 0.04 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 -0.01 -0.07 0.05 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 -0.01 -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 -0.01 -0.04 0.07 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.10 0.87 -0.47 -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 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.15 0.80 -0.57 -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 -0.01 -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 0.00 -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 ------------------- - 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 -- 5312.52613******************** X -0.20007 -0.59442 0.77887 Y 0.01198 0.79340 0.60858 Z 0.97971 -0.13109 0.15162 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01630 0.00278 0.00264 Rotational constants (GHZ): 0.33971 0.05787 0.05503 Zero-point vibrational energy 801735.7 (Joules/Mol) 191.61944 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.81 17.75 40.27 44.06 60.02 (Kelvin) 67.02 85.90 109.82 129.84 147.02 184.55 199.53 229.65 234.83 257.49 274.62 322.35 354.61 398.76 411.36 421.54 448.34 495.71 516.96 540.76 573.75 582.68 591.58 632.81 636.72 667.54 699.82 729.78 767.57 774.62 801.19 811.92 819.73 833.78 838.11 858.51 900.27 939.24 952.64 968.66 972.04 1001.69 1004.45 1049.57 1068.01 1121.09 1130.75 1145.80 1152.75 1216.45 1222.30 1232.18 1241.46 1253.90 1256.00 1285.74 1299.40 1307.97 1351.84 1368.02 1406.88 1410.92 1440.79 1445.04 1485.32 1492.73 1496.22 1515.77 1585.66 1663.12 1692.07 1698.09 1719.22 1748.97 1752.52 1788.02 1790.74 1803.87 1807.11 1836.90 1860.69 1879.96 1911.60 1918.30 1932.08 1957.38 1970.09 1983.41 1999.90 2006.20 2053.79 2065.33 2108.54 2109.85 2128.78 2151.34 2161.64 2245.43 2264.66 2271.28 2281.23 2342.74 2373.86 2418.46 3401.66 4493.16 4562.68 4630.77 4641.59 4650.49 4664.98 4671.91 4673.29 4677.72 4730.93 4740.16 4763.87 5503.67 Zero-point correction= 0.305365 (Hartree/Particle) Thermal correction to Energy= 0.330389 Thermal correction to Enthalpy= 0.331333 Thermal correction to Gibbs Free Energy= 0.245843 Sum of electronic and zero-point Energies= -1753.278676 Sum of electronic and thermal Energies= -1753.253652 Sum of electronic and thermal Enthalpies= -1753.252708 Sum of electronic and thermal Free Energies= -1753.338199 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.322 95.524 179.930 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.939 Vibrational 205.545 89.562 98.988 Vibration 1 0.593 1.987 7.954 Vibration 2 0.593 1.987 7.593 Vibration 3 0.593 1.984 5.967 Vibration 4 0.594 1.984 5.788 Vibration 5 0.594 1.981 5.176 Vibration 6 0.595 1.979 4.958 Vibration 7 0.597 1.974 4.467 Vibration 8 0.599 1.965 3.983 Vibration 9 0.602 1.956 3.655 Vibration 10 0.604 1.947 3.412 Vibration 11 0.611 1.925 2.972 Vibration 12 0.614 1.915 2.822 Vibration 13 0.621 1.892 2.554 Vibration 14 0.623 1.888 2.512 Vibration 15 0.629 1.868 2.339 Vibration 16 0.634 1.852 2.219 Vibration 17 0.649 1.804 1.926 Vibration 18 0.661 1.769 1.756 Vibration 19 0.678 1.716 1.551 Vibration 20 0.684 1.700 1.498 Vibration 21 0.688 1.687 1.457 Vibration 22 0.700 1.652 1.354 Vibration 23 0.723 1.586 1.191 Vibration 24 0.734 1.556 1.125 Vibration 25 0.747 1.522 1.056 Vibration 26 0.765 1.473 0.967 Vibration 27 0.770 1.459 0.945 Vibration 28 0.775 1.446 0.922 Vibration 29 0.800 1.383 0.827 Vibration 30 0.802 1.377 0.819 Vibration 31 0.822 1.330 0.755 Vibration 32 0.842 1.280 0.693 Vibration 33 0.862 1.234 0.640 Vibration 34 0.888 1.176 0.579 Vibration 35 0.893 1.165 0.569 Vibration 36 0.912 1.125 0.530 Vibration 37 0.920 1.108 0.515 Vibration 38 0.926 1.097 0.505 Vibration 39 0.936 1.076 0.486 Vibration 40 0.939 1.069 0.481 Vibration 41 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.832299-113 -113.079721 -260.375679 Total V=0 0.238953D+28 27.378313 63.040896 Vib (Bot) 0.928772-129 -129.032091 -297.107369 Vib (Bot) 1 0.201317D+02 1.303881 3.002298 Vib (Bot) 2 0.167913D+02 1.225084 2.820860 Vib (Bot) 3 0.739808D+01 0.869119 2.001220 Vib (Bot) 4 0.676013D+01 0.829955 1.911041 Vib (Bot) 5 0.495878D+01 0.695375 1.601159 Vib (Bot) 6 0.443950D+01 0.647334 1.490542 Vib (Bot) 7 0.345908D+01 0.538961 1.241004 Vib (Bot) 8 0.269968D+01 0.431312 0.993133 Vib (Bot) 9 0.227827D+01 0.357604 0.823414 Vib (Bot) 10 0.200752D+01 0.302660 0.696901 Vib (Bot) 11 0.159001D+01 0.201401 0.463742 Vib (Bot) 12 0.146674D+01 0.166354 0.383043 Vib (Bot) 13 0.126672D+01 0.102681 0.236432 Vib (Bot) 14 0.123739D+01 0.092505 0.213001 Vib (Bot) 15 0.112271D+01 0.050267 0.115745 Vib (Bot) 16 0.104823D+01 0.020455 0.047100 Vib (Bot) 17 0.881369D+00 -0.054842 -0.126279 Vib (Bot) 18 0.793187D+00 -0.100624 -0.231696 Vib (Bot) 19 0.694742D+00 -0.158176 -0.364214 Vib (Bot) 20 0.670347D+00 -0.173700 -0.399960 Vib (Bot) 21 0.651642D+00 -0.185991 -0.428260 Vib (Bot) 22 0.606259D+00 -0.217342 -0.500448 Vib (Bot) 23 0.537389D+00 -0.269711 -0.621032 Vib (Bot) 24 0.510359D+00 -0.292124 -0.672641 Vib (Bot) 25 0.482451D+00 -0.316546 -0.728875 Vib (Bot) 26 0.447362D+00 -0.349341 -0.804387 Vib (Bot) 27 0.438500D+00 -0.358031 -0.824397 Vib (Bot) 28 0.429910D+00 -0.366623 -0.844180 Vib (Bot) 29 0.393099D+00 -0.405499 -0.933695 Vib (Bot) 30 0.389836D+00 -0.409118 -0.942029 Vib (Bot) 31 0.365391D+00 -0.437243 -1.006788 Vib (Bot) 32 0.341952D+00 -0.466034 -1.073084 Vib (Bot) 33 0.321942D+00 -0.492222 -1.133384 Vib (Bot) 34 0.298804D+00 -0.524613 -1.207967 Vib (Bot) 35 0.294727D+00 -0.530580 -1.221705 Vib (Bot) 36 0.279963D+00 -0.552899 -1.273097 Vib (Bot) 37 0.274258D+00 -0.561840 -1.293685 Vib (Bot) 38 0.270202D+00 -0.568311 -1.308584 Vib (Bot) 39 0.263081D+00 -0.579910 -1.335293 Vib (Bot) 40 0.260934D+00 -0.583469 -1.343486 Vib (Bot) 41 0.251096D+00 -0.600161 -1.381921 Vib (V=0) 0.266651D+12 11.425943 26.309206 Vib (V=0) 1 0.206379D+02 1.314667 3.027132 Vib (V=0) 2 0.172987D+02 1.238014 2.850633 Vib (V=0) 3 0.791496D+01 0.898448 2.068754 Vib (V=0) 4 0.727859D+01 0.862047 1.984937 Vib (V=0) 5 0.548392D+01 0.739091 1.701821 Vib (V=0) 6 0.496757D+01 0.696144 1.602930 Vib (V=0) 7 0.399503D+01 0.601521 1.385052 Vib (V=0) 8 0.324559D+01 0.511294 1.177297 Vib (V=0) 9 0.283249D+01 0.452168 1.041155 Vib (V=0) 10 0.256885D+01 0.409739 0.943458 Vib (V=0) 11 0.216678D+01 0.335814 0.773240 Vib (V=0) 12 0.204962D+01 0.311674 0.717656 Vib (V=0) 13 0.186183D+01 0.269940 0.621560 Vib (V=0) 14 0.183459D+01 0.263539 0.606820 Vib (V=0) 15 0.172901D+01 0.237799 0.547551 Vib (V=0) 16 0.166137D+01 0.220466 0.507643 Vib (V=0) 17 0.151332D+01 0.179930 0.414304 Vib (V=0) 18 0.143763D+01 0.157646 0.362994 Vib (V=0) 19 0.135596D+01 0.132247 0.304509 Vib (V=0) 20 0.133628D+01 0.125898 0.289890 Vib (V=0) 21 0.132136D+01 0.121022 0.278664 Vib (V=0) 22 0.128584D+01 0.109188 0.251415 Vib (V=0) 23 0.123402D+01 0.091323 0.210278 Vib (V=0) 24 0.121447D+01 0.084386 0.194307 Vib (V=0) 25 0.119481D+01 0.077298 0.177986 Vib (V=0) 26 0.117092D+01 0.068527 0.157789 Vib (V=0) 27 0.116504D+01 0.066342 0.152758 Vib (V=0) 28 0.115941D+01 0.064237 0.147912 Vib (V=0) 29 0.113602D+01 0.055387 0.127534 Vib (V=0) 30 0.113401D+01 0.054618 0.125762 Vib (V=0) 31 0.111928D+01 0.048940 0.112688 Vib (V=0) 32 0.110575D+01 0.043656 0.100523 Vib (V=0) 33 0.109468D+01 0.039288 0.090464 Vib (V=0) 34 0.108248D+01 0.034420 0.079255 Vib (V=0) 35 0.108040D+01 0.033585 0.077331 Vib (V=0) 36 0.107304D+01 0.030618 0.070500 Vib (V=0) 37 0.107028D+01 0.029497 0.067919 Vib (V=0) 38 0.106834D+01 0.028709 0.066105 Vib (V=0) 39 0.106499D+01 0.027345 0.062964 Vib (V=0) 40 0.106399D+01 0.026938 0.062028 Vib (V=0) 41 0.105951D+01 0.025104 0.057805 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.263857D+08 7.421368 17.088331 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000624 -0.000000042 -0.000000109 2 9 -0.000000706 -0.000000221 0.000000285 3 9 -0.000000846 0.000000298 0.000000030 4 8 0.000000138 0.000000218 -0.000000162 5 1 0.000000173 0.000000006 -0.000000042 6 7 -0.000000393 0.000000884 -0.000000430 7 7 -0.000000711 0.000000834 -0.000000318 8 7 -0.000000376 0.000000747 -0.000000362 9 7 0.000000217 -0.000000187 0.000000066 10 7 0.000000848 -0.000000986 0.000000373 11 6 -0.000000721 0.000000899 -0.000000360 12 6 -0.000000186 0.000000784 -0.000000415 13 6 -0.000000251 0.000000614 -0.000000292 14 6 -0.000000168 0.000000248 -0.000000123 15 6 -0.000000465 0.000000100 0.000000061 16 6 -0.000000452 -0.000000007 0.000000096 17 6 -0.000000750 -0.000000115 0.000000227 18 6 -0.000001068 -0.000000116 0.000000285 19 6 -0.000001084 0.000000085 0.000000243 20 6 -0.000000801 0.000000141 0.000000113 21 6 -0.000000111 0.000000104 -0.000000024 22 6 0.000000203 -0.000000028 -0.000000019 23 6 0.000000806 -0.000000203 -0.000000065 24 6 0.000000550 -0.000000253 0.000000018 25 6 0.000000625 -0.000000423 0.000000096 26 6 0.000000976 -0.000000489 0.000000032 27 6 0.000001038 -0.000000687 0.000000128 28 6 0.000000744 -0.000000721 0.000000222 29 6 0.000000393 -0.000000609 0.000000240 30 6 0.000000338 -0.000000517 0.000000193 31 6 0.000000772 -0.000000827 0.000000409 32 1 -0.000000961 0.000000984 -0.000000355 33 1 0.000000095 0.000000733 -0.000000450 34 1 -0.000000209 -0.000000006 0.000000052 35 1 -0.000001278 -0.000000206 0.000000410 36 1 -0.000000334 0.000000106 0.000000017 37 1 0.000001090 -0.000000279 -0.000000090 38 1 0.000001183 -0.000000428 -0.000000017 39 1 0.000001284 -0.000000698 0.000000120 40 1 0.000000171 -0.000000688 0.000000375 41 1 0.000000072 -0.000000439 0.000000248 42 1 -0.000000456 0.000000677 -0.000000289 43 1 -0.000000012 0.000000713 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000517 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000089 RMS 0.000000011 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 --- 0.00037 0.00246 0.00446 0.00564 0.00627 Eigenvalues --- 0.00820 0.01115 0.01261 0.01499 0.01536 Eigenvalues --- 0.01602 0.01657 0.01729 0.01832 0.01834 Eigenvalues --- 0.01990 0.02048 0.02273 0.02332 0.02332 Eigenvalues --- 0.02426 0.02532 0.02608 0.02644 0.02734 Eigenvalues --- 0.02743 0.02839 0.03069 0.03299 0.03513 Eigenvalues --- 0.03737 0.04258 0.04302 0.04708 0.05476 Eigenvalues --- 0.05636 0.05815 0.06353 0.06528 0.07264 Eigenvalues --- 0.07370 0.07919 0.08147 0.09946 0.10604 Eigenvalues --- 0.10800 0.11016 0.11413 0.11487 0.11816 Eigenvalues --- 0.11842 0.11943 0.12014 0.12266 0.12813 Eigenvalues --- 0.13672 0.14568 0.15427 0.15449 0.16271 Eigenvalues --- 0.17483 0.17671 0.17925 0.18167 0.19009 Eigenvalues --- 0.19346 0.19586 0.20003 0.20842 0.21607 Eigenvalues --- 0.21778 0.22913 0.23655 0.24655 0.26052 Eigenvalues --- 0.27088 0.27127 0.28589 0.28966 0.29849 Eigenvalues --- 0.31375 0.31663 0.32414 0.34691 0.34881 Eigenvalues --- 0.35354 0.35476 0.35916 0.36566 0.36820 Eigenvalues --- 0.36841 0.36927 0.37044 0.37331 0.37376 Eigenvalues --- 0.37489 0.37903 0.38078 0.38459 0.38632 Eigenvalues --- 0.39027 0.40164 0.41038 0.41900 0.43324 Eigenvalues --- 0.43454 0.43619 0.44602 0.46280 0.46811 Eigenvalues --- 0.47425 0.47662 0.48150 0.49277 0.51444 Eigenvalues --- 0.52320 0.52659 0.53022 0.53582 0.53713 Eigenvalues --- 0.58069 0.62746 1.26165 Angle between quadratic step and forces= 85.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36147 -0.00000 0.00000 0.00000 0.00000 3.36147 R2 3.19469 -0.00000 0.00000 -0.00000 -0.00000 3.19469 R3 2.54593 0.00000 0.00000 0.00000 0.00000 2.54593 R4 2.58796 0.00000 0.00000 0.00000 0.00000 2.58796 R5 1.82706 -0.00000 0.00000 0.00000 0.00000 1.82706 R6 2.66789 -0.00000 0.00000 0.00000 0.00000 2.66789 R7 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R8 2.49371 0.00000 0.00000 0.00000 0.00000 2.49371 R9 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 R10 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R11 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R12 2.71807 0.00000 0.00000 0.00000 0.00000 2.71807 R13 2.53339 -0.00000 0.00000 0.00000 0.00000 2.53339 R14 2.53372 -0.00000 0.00000 -0.00000 -0.00000 2.53372 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04346 -0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R18 2.92596 -0.00000 0.00000 0.00000 0.00000 2.92596 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R21 2.95638 -0.00000 0.00000 -0.00000 -0.00000 2.95638 R22 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R23 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R24 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R25 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R26 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R27 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R28 2.60667 0.00000 0.00000 0.00000 0.00000 2.60667 R29 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R30 2.58315 0.00000 0.00000 0.00000 0.00000 2.58315 R31 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R32 2.04962 0.00000 0.00000 -0.00000 -0.00000 2.04962 R33 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R34 2.04486 -0.00000 0.00000 -0.00000 -0.00000 2.04486 R35 2.77713 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R36 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R37 2.65070 -0.00000 0.00000 -0.00000 -0.00000 2.65070 R38 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R39 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R42 2.65013 0.00000 0.00000 0.00000 0.00000 2.65014 R43 2.70214 0.00000 0.00000 0.00000 0.00000 2.70214 R44 2.61898 0.00000 0.00000 0.00000 0.00000 2.61898 R45 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R46 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 A1 1.55106 -0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A3 1.78693 -0.00000 0.00000 -0.00000 -0.00000 1.78693 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A6 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A7 2.24983 -0.00000 0.00000 0.00000 0.00000 2.24983 A8 1.95651 -0.00000 0.00000 -0.00000 -0.00000 1.95651 A9 2.01169 0.00000 0.00000 0.00000 0.00000 2.01169 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12085 -0.00000 0.00000 -0.00000 -0.00000 2.12085 A12 1.92522 0.00000 0.00000 -0.00000 -0.00000 1.92522 A13 2.21908 0.00000 0.00000 0.00000 0.00000 2.21908 A14 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A15 1.93163 -0.00000 0.00000 -0.00000 -0.00000 1.93163 A16 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A17 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A18 1.92809 0.00000 0.00000 -0.00000 -0.00000 1.92809 A19 1.88893 -0.00000 0.00000 0.00000 0.00000 1.88893 A20 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00000 0.00000 -0.00000 -0.00000 1.82875 A22 1.95189 -0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A24 1.90507 0.00000 0.00000 -0.00000 -0.00000 1.90507 A25 1.95144 -0.00000 0.00000 -0.00000 -0.00000 1.95144 A26 1.86713 -0.00000 0.00000 0.00000 0.00000 1.86713 A27 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A28 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A29 2.07149 0.00000 0.00000 -0.00000 -0.00000 2.07149 A30 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A31 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A32 2.07156 -0.00000 0.00000 0.00000 0.00000 2.07156 A33 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A34 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A35 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A37 2.07023 -0.00000 0.00000 -0.00000 -0.00000 2.07023 A38 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A39 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A40 2.05984 -0.00000 0.00000 -0.00000 -0.00000 2.05984 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A43 2.22333 -0.00000 0.00000 -0.00000 -0.00000 2.22333 A44 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A45 2.01210 0.00000 0.00000 0.00000 0.00000 2.01210 A46 1.96708 0.00000 0.00000 0.00000 0.00000 1.96708 A47 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 A48 2.11970 -0.00000 0.00000 -0.00000 -0.00000 2.11970 A49 1.94895 0.00000 0.00000 -0.00000 -0.00000 1.94895 A50 2.10252 -0.00000 0.00000 0.00000 0.00000 2.10252 A51 2.23157 -0.00000 0.00000 -0.00000 -0.00000 2.23157 A52 2.00110 0.00000 0.00000 0.00000 0.00000 2.00110 A53 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A54 2.18674 -0.00000 0.00000 -0.00000 -0.00000 2.18674 A55 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10471 0.00000 0.00000 -0.00000 -0.00000 2.10471 A59 2.10629 -0.00000 0.00000 -0.00000 -0.00000 2.10629 A60 2.07211 -0.00000 0.00000 0.00000 0.00000 2.07211 A61 2.08825 -0.00000 0.00000 -0.00000 -0.00000 2.08825 A62 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A64 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A65 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A66 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A67 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A68 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A69 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A70 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A72 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D2 3.07904 -0.00000 0.00000 -0.00000 -0.00000 3.07904 D3 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D4 3.12417 0.00000 0.00000 -0.00000 -0.00000 3.12417 D5 -2.87971 -0.00000 0.00000 -0.00000 -0.00000 -2.87971 D6 -0.81821 0.00000 0.00000 -0.00000 -0.00000 -0.81821 D7 1.28149 0.00000 0.00000 -0.00000 -0.00000 1.28149 D8 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01167 D11 3.12936 -0.00000 0.00000 -0.00000 -0.00000 3.12936 D12 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D13 -3.02420 -0.00000 0.00000 -0.00000 -0.00000 -3.02420 D14 0.00522 -0.00000 0.00000 -0.00000 -0.00000 0.00522 D15 -3.12786 -0.00000 0.00000 -0.00000 -0.00000 -3.12786 D16 0.01593 0.00000 0.00000 -0.00000 -0.00000 0.01593 D17 -3.12512 0.00000 0.00000 0.00000 0.00000 -3.12512 D18 3.01421 0.00000 0.00000 0.00000 0.00000 3.01421 D19 -0.12685 0.00000 0.00000 0.00000 0.00000 -0.12685 D20 1.74610 0.00000 0.00000 0.00000 0.00000 1.74610 D21 -0.36344 0.00000 0.00000 0.00000 0.00000 -0.36344 D22 -2.45194 0.00000 0.00000 0.00000 0.00000 -2.45194 D23 -1.23844 0.00000 0.00000 0.00000 0.00000 -1.23844 D24 2.93520 -0.00000 0.00000 0.00000 0.00000 2.93520 D25 0.84670 -0.00000 0.00000 0.00000 0.00000 0.84670 D26 0.01234 0.00000 0.00000 0.00000 0.00000 0.01235 D27 -3.07621 0.00000 0.00000 0.00000 0.00000 -3.07621 D28 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D29 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D30 1.20772 -0.00000 0.00000 0.00000 0.00000 1.20772 D31 -0.88532 -0.00000 0.00000 0.00000 0.00000 -0.88532 D32 -2.94760 0.00000 0.00000 -0.00000 -0.00000 -2.94760 D33 -2.99460 -0.00000 0.00000 -0.00000 -0.00000 -2.99460 D34 1.19554 -0.00000 0.00000 -0.00000 -0.00000 1.19554 D35 -0.86674 0.00000 0.00000 -0.00000 -0.00000 -0.86674 D36 -0.89469 -0.00000 0.00000 -0.00000 -0.00000 -0.89469 D37 -2.98774 -0.00000 0.00000 0.00000 0.00000 -2.98774 D38 1.23317 0.00000 0.00000 -0.00000 -0.00000 1.23317 D39 -0.08496 0.00000 0.00000 -0.00000 -0.00000 -0.08496 D40 -3.11752 0.00000 0.00000 -0.00000 -0.00000 -3.11752 D41 1.93042 0.00000 0.00000 -0.00000 -0.00000 1.93042 D42 -1.10213 0.00000 0.00000 -0.00000 -0.00000 -1.10213 D43 -2.23834 -0.00000 0.00000 -0.00000 -0.00000 -2.23834 D44 1.01229 -0.00000 0.00000 -0.00000 -0.00000 1.01229 D45 0.13009 0.00000 0.00000 0.00000 0.00000 0.13009 D46 -3.01019 0.00000 0.00000 0.00000 0.00000 -3.01019 D47 -1.92022 0.00000 0.00000 0.00000 0.00000 -1.92022 D48 1.22269 0.00000 0.00000 0.00000 0.00000 1.22269 D49 2.27818 0.00000 0.00000 0.00000 0.00000 2.27818 D50 -0.86210 0.00000 0.00000 0.00000 0.00000 -0.86209 D51 -3.06242 0.00000 0.00000 0.00000 0.00000 -3.06242 D52 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D53 -0.02674 0.00000 0.00000 0.00000 0.00000 -0.02674 D54 3.04385 0.00000 0.00000 0.00000 0.00000 3.04385 D55 0.02525 -0.00000 0.00000 -0.00000 -0.00000 0.02525 D56 3.11088 -0.00000 0.00000 -0.00000 -0.00000 3.11088 D57 -3.00813 -0.00000 0.00000 -0.00000 -0.00000 -3.00813 D58 0.07750 -0.00000 0.00000 -0.00000 -0.00000 0.07750 D59 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D60 -0.05677 0.00000 0.00000 0.00000 0.00000 -0.05677 D61 0.06503 -0.00000 0.00000 -0.00000 -0.00000 0.06503 D62 -3.12984 0.00000 0.00000 -0.00000 -0.00000 -3.12984 D63 -3.10546 0.00000 0.00000 -0.00000 -0.00000 -3.10546 D64 0.09118 0.00000 0.00000 -0.00000 -0.00000 0.09118 D65 0.09010 -0.00000 0.00000 -0.00000 -0.00000 0.09010 D66 -2.99644 0.00000 0.00000 -0.00000 -0.00000 -2.99644 D67 -0.03922 0.00000 0.00000 0.00000 0.00000 -0.03922 D68 3.04468 -0.00000 0.00000 0.00000 0.00000 3.04468 D69 3.04017 0.00000 0.00000 0.00000 0.00000 3.04017 D70 -0.04410 -0.00000 0.00000 0.00000 0.00000 -0.04410 D71 0.07166 0.00000 0.00000 -0.00000 -0.00000 0.07166 D72 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D73 -3.07123 0.00000 0.00000 0.00000 0.00000 -3.07123 D74 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D75 0.00763 0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13342 0.00000 0.00000 -0.00000 -0.00000 3.13342 D77 -3.11538 -0.00000 0.00000 0.00000 0.00000 -3.11537 D78 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D79 -2.98341 0.00000 0.00000 0.00001 0.00001 -2.98340 D80 0.15599 0.00000 0.00000 0.00001 0.00001 0.15600 D81 0.17477 0.00000 0.00000 0.00001 0.00001 0.17479 D82 -2.96900 0.00000 0.00000 0.00001 0.00001 -2.96899 D83 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D84 0.01647 -0.00000 0.00000 0.00000 0.00000 0.01647 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12294 -0.00000 0.00000 0.00000 0.00000 -3.12293 D87 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D89 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00514 D90 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D91 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D92 -3.13909 -0.00000 0.00000 0.00000 0.00000 -3.13909 D93 3.12665 0.00000 0.00000 -0.00000 -0.00000 3.12665 D94 -0.01041 0.00000 0.00000 -0.00000 -0.00000 -0.01041 D95 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D96 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D97 3.13523 0.00000 0.00000 -0.00000 -0.00000 3.13523 D98 -0.00428 0.00000 0.00000 -0.00000 -0.00000 -0.00428 D99 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D104 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D105 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D106 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.275310D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7788 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6906 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3472 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3695 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9668 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4118 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3196 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3201 -DE/DX = 0.0 ! ! R11 R(8,12) 1.347 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4383 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3406 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3408 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1628 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5483 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5645 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4745 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3973 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3954 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3889 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3994 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3794 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0898 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3669 -DE/DX = 0.0 ! ! R31 R(21,22) 1.384 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0846 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4007 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0821 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4696 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4027 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3867 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0851 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4019 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0849 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4024 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3859 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0851 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0847 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8693 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.82 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3834 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2304 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.811 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.7815 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.9056 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0996 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2612 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2208 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.516 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3069 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1439 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5492 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6741 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7262 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8801 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4713 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2279 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8623 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7799 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.835 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.3237 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.1523 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.8092 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9785 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4698 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.5542 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.6879 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0295 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.1568 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6917 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.5002 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.8268 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.6028 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.1913 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.6154 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1132 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.7891 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.0202 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.4672 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.4342 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.3872 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3279 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2848 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7054 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7667 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.4497 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.6664 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.4658 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8594 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.6545 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.0483 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2911 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5754 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1531 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2714 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5907 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6817 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7234 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6482 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4534 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.898 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2433 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8174 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9392 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6296 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8803 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.49 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6159 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0412 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3428 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9678 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9835 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3893 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.4157 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0225 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.0019 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.9953 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.8802 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.4242 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2231 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7261 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6687 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.2989 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.707 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.2738 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2989 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2134 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9129 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.0565 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.7014 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.268 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.0443 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.8238 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.4859 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9572 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1747 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.5126 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7073 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.254 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.7403 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8863 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1975 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.7253 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.8849 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5779 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.4992 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.6604 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2621 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.185 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.6554 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8679 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.6205 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.605 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.1476 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.2472 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.0002 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.4535 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.4711 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.0205 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.0549 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.5302 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.3944 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.464 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.4676 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.532 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.3996 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.4467 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.2402 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.3533 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.4402 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.2525 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.7261 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3264 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9297 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.2242 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.1625 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.6836 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2472 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.4471 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.1889 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.5269 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.1056 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.3496 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9685 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5763 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4371 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5315 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.4978 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5966 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -170.9364 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 8.9383 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 10.0145 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -170.1108 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8108 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.9436 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.3146 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -178.931 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8282 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0596 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.2942 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.818 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.1163 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8564 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.1439 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.5962 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.1061 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9867 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.6355 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.2451 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.1263 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9692 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9932 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0887 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0757 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9621 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8282 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0581 -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 0.410945D+01 0.104452D+02 0.348414D+02 x 0.840901D-01 0.213736D+00 0.712946D+00 y -0.344227D+01 -0.874937D+01 -0.291848D+02 z 0.224306D+01 0.570129D+01 0.190174D+02 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 0.570451D+03 0.845321D+02 0.940547D+02 aniso 0.858014D+03 0.127145D+03 0.141467D+03 xx 0.203996D+03 0.302291D+02 0.336344D+02 yx -0.517687D+02 -0.767132D+01 -0.853550D+01 yy 0.460717D+03 0.682712D+02 0.759619D+02 zx 0.467815D+00 0.693230D-01 0.771323D-01 zy -0.237006D+03 -0.351207D+02 -0.390770D+02 zz 0.104664D+04 0.155096D+03 0.172568D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.93801149 17.83294947 -0.34005099 9 -0.06657929 9.67731540 -10.39934921 9 5.68388745 18.20877844 -10.92255511 8 5.01794394 14.18599965 -4.00297204 1 3.22068412 13.90977724 -3.82487404 7 9.19032347 8.94213188 -8.03968170 7 9.16158420 12.66226041 -10.15000812 7 8.85991725 13.04545504 -7.64306466 7 3.36786322 21.89487178 -3.07271302 7 -0.57927041 34.75003159 1.96732344 6 9.35749775 10.17898958 -10.28524027 6 8.85983045 10.81159286 -6.42274989 6 8.29745557 15.52107817 -6.67206318 6 5.43994616 15.78136522 -6.09924899 6 3.89361928 14.91850213 -8.46663988 6 2.49266982 12.68297920 -8.35894469 6 1.27223502 11.83921663 -10.52390622 6 1.30807591 13.23667480 -12.76877452 6 2.76513358 15.39650282 -12.85167020 6 4.06670826 16.19423959 -10.76788219 6 4.72489090 18.42378087 -5.57918963 6 3.99756539 19.45029312 -3.28625361 6 3.07570730 20.56628984 1.07108478 6 2.86955229 22.54493317 -0.67503678 6 2.13855443 25.15369462 -0.06476007 6 1.94833229 25.99084323 2.44163279 6 1.24803364 28.45929093 2.97360854 6 0.73059790 30.13206051 0.98564082 6 0.92343457 29.31739444 -1.52878718 6 1.62412117 26.84600250 -2.03901206 6 0.00840888 32.67913502 1.52637957 1 9.64597213 9.22583176 -12.06961893 1 8.61583518 10.66441499 -4.40253837 1 2.42492593 11.51936455 -6.67553524 1 0.11220336 12.62563355 -14.33021347 1 4.76134991 19.73571252 -7.15349672 1 2.72569042 20.62802861 3.08481964 1 2.36811614 24.72761196 4.00146091 1 1.10639926 29.10390031 4.91472998 1 0.52127614 30.62181411 -3.05893601 1 1.77892881 26.19239229 -3.97557022 1 8.87489449 16.89481791 -8.08803359 1 9.33952880 15.84091736 -4.91828174 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.410945D+01 0.104452D+02 0.348414D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.410945D+01 0.104452D+02 0.348414D+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 0.570451D+03 0.845321D+02 0.940547D+02 aniso 0.858014D+03 0.127145D+03 0.141467D+03 xx 0.203321D+03 0.301291D+02 0.335231D+02 yx -0.403196D+02 -0.597474D+01 -0.664780D+01 yy 0.654350D+03 0.969647D+02 0.107888D+03 zx 0.263026D+02 0.389765D+01 0.433672D+01 zy 0.363396D+03 0.538497D+02 0.599159D+02 zz 0.853682D+03 0.126503D+03 0.140753D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPFD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\03-Apr-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1842961308,5.327269728 ,7.7638332574\F,-0.0910477014,7.4058473245,1.2865705136\F,2.9955378623 ,10.1369602433,4.8548658011\O,2.6945547136,5.9033367448,5.0775803281\H ,1.7440511287,5.7340230152,5.0260442459\N,4.8274049375,6.2017527189,1. 5420206367\N,4.8111778224,8.2120711118,2.5817817422\N,4.6809802742,7.2 098014609,3.4790108199\N,1.8769119663,7.709042826,8.7812060249\N,-0.08 12510628,9.1667492828,15.9779359519\C,4.8987875137,7.5555394686,1.4398 564745\C,4.6810409075,6.0233302929,2.8412982589\C,4.4084593326,7.49150 62296,4.8629191274\C,2.90446996,7.2960505398,5.1746888056\C,2.05571278 46,8.0870019722,4.1251593212\C,1.3026120471,7.38501482,3.1805102511\C, 0.6285668696,8.0936686488,2.1943882198\C,0.6314194524,9.4927897193,2.1 650338845\C,1.4140277244,10.1622387867,3.0826857022\C,2.1298496066,9.4 767416065,4.0240813811\C,2.5473175626,7.8249464507,6.5039322232\C,2.19 33896082,7.1009491634,7.629115734\C,1.7594264578,5.4865957364,9.392353 5369\C,1.6430657812,6.8311736421,9.767295952\C,1.2782586422,7.31026043 44,11.1078527307\C,1.2096768382,6.4400740391,12.2049372486\C,0.8594394 454,6.913500543,13.4603491647\C,0.5739871749,8.2750610394,13.633224646 2\C,0.643997067,9.1553215467,12.5437566347\C,0.9946579473,8.6714051205 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IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 2 hours 39 minutes 32.2 seconds. Elapsed time: 0 days 0 hours 40 minutes 12.8 seconds. File lengths (MBytes): RWF= 1415 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 3 12:51:33 2023.