Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_opt_acetonitrile.com Output=isavuconazole_2113413_APFD_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-92498.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= 92500. 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 2-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=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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. Error on total polarization charges = 0.01003 SCF Done: E(RAPFD) = -1753.58957988 A.U. after 18 cycles NFock= 18 Conv=0.65D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03633 -24.75984 -24.75969 -19.23456 -14.46744 Alpha occ. eigenvalues -- -14.40409 -14.39996 -14.38322 -14.36850 -10.32402 Alpha occ. eigenvalues -- -10.31211 -10.30278 -10.29604 -10.28932 -10.28606 Alpha occ. eigenvalues -- -10.28071 -10.27535 -10.27448 -10.27144 -10.26851 Alpha occ. eigenvalues -- -10.26053 -10.25797 -10.25434 -10.24791 -10.24712 Alpha occ. eigenvalues -- -10.24319 -10.23873 -10.22986 -10.22473 -10.20352 Alpha occ. eigenvalues -- -8.05126 -5.99758 -5.99389 -5.99170 -1.24818 Alpha occ. eigenvalues -- -1.24322 -1.11281 -1.09178 -1.01877 -0.93836 Alpha occ. eigenvalues -- -0.93605 -0.90645 -0.89202 -0.87167 -0.85352 Alpha occ. eigenvalues -- -0.85001 -0.82509 -0.79186 -0.79015 -0.76670 Alpha occ. eigenvalues -- -0.76025 -0.73669 -0.68739 -0.67493 -0.65121 Alpha occ. eigenvalues -- -0.64843 -0.63436 -0.62760 -0.61680 -0.60783 Alpha occ. eigenvalues -- -0.59066 -0.58041 -0.56608 -0.55756 -0.55174 Alpha occ. eigenvalues -- -0.54086 -0.53095 -0.51680 -0.51261 -0.50595 Alpha occ. eigenvalues -- -0.49063 -0.48447 -0.47932 -0.47304 -0.47004 Alpha occ. eigenvalues -- -0.46230 -0.45601 -0.45239 -0.44727 -0.44644 Alpha occ. eigenvalues -- -0.43917 -0.43722 -0.42831 -0.42527 -0.42221 Alpha occ. eigenvalues -- -0.41828 -0.39903 -0.39717 -0.38721 -0.38281 Alpha occ. eigenvalues -- -0.38019 -0.37584 -0.37214 -0.36176 -0.35177 Alpha occ. eigenvalues -- -0.34646 -0.33323 -0.32866 -0.32211 -0.31574 Alpha occ. eigenvalues -- -0.30607 -0.29697 -0.28743 -0.28038 -0.27025 Alpha occ. eigenvalues -- -0.26458 -0.24523 -0.19200 Alpha virt. eigenvalues -- -0.15523 -0.07445 -0.02642 -0.01788 -0.00251 Alpha virt. eigenvalues -- 0.00511 0.00845 0.01088 0.02737 0.03577 Alpha virt. eigenvalues -- 0.05115 0.06725 0.08848 0.09890 0.10533 Alpha virt. eigenvalues -- 0.10891 0.12211 0.12652 0.13772 0.14186 Alpha virt. eigenvalues -- 0.15114 0.15417 0.15680 0.16405 0.17034 Alpha virt. eigenvalues -- 0.17461 0.17590 0.17619 0.18789 0.19195 Alpha virt. eigenvalues -- 0.19905 0.20546 0.20775 0.22081 0.22488 Alpha virt. eigenvalues -- 0.23301 0.24048 0.24913 0.25587 0.26740 Alpha virt. eigenvalues -- 0.27394 0.28793 0.29425 0.29951 0.30282 Alpha virt. eigenvalues -- 0.32237 0.32630 0.33953 0.35001 0.35654 Alpha virt. eigenvalues -- 0.36358 0.37368 0.38614 0.39987 0.40513 Alpha virt. eigenvalues -- 0.41352 0.43127 0.44534 0.45326 0.46377 Alpha virt. eigenvalues -- 0.47536 0.48450 0.49291 0.49811 0.50126 Alpha virt. eigenvalues -- 0.50448 0.51372 0.52490 0.52832 0.53221 Alpha virt. eigenvalues -- 0.53888 0.54233 0.54460 0.54978 0.55682 Alpha virt. eigenvalues -- 0.55800 0.56588 0.56992 0.57649 0.57947 Alpha virt. eigenvalues -- 0.58687 0.59133 0.59419 0.59748 0.60278 Alpha virt. eigenvalues -- 0.60890 0.61255 0.62157 0.62427 0.62775 Alpha virt. eigenvalues -- 0.63896 0.64295 0.65179 0.65450 0.66241 Alpha virt. eigenvalues -- 0.66490 0.66799 0.66955 0.67463 0.68217 Alpha virt. eigenvalues -- 0.70496 0.70565 0.71274 0.71308 0.72392 Alpha virt. eigenvalues -- 0.72695 0.72879 0.73889 0.75238 0.75926 Alpha virt. eigenvalues -- 0.76626 0.77191 0.77497 0.77878 0.78698 Alpha virt. eigenvalues -- 0.78780 0.79222 0.79991 0.80042 0.80887 Alpha virt. eigenvalues -- 0.82270 0.82530 0.82942 0.83680 0.83870 Alpha virt. eigenvalues -- 0.84087 0.84720 0.85956 0.86234 0.86619 Alpha virt. eigenvalues -- 0.86906 0.87779 0.88296 0.88573 0.89120 Alpha virt. eigenvalues -- 0.89745 0.90145 0.90866 0.91339 0.92735 Alpha virt. eigenvalues -- 0.92849 0.93779 0.94499 0.95270 0.96367 Alpha virt. eigenvalues -- 0.97472 0.98809 0.99064 1.00338 1.01509 Alpha virt. eigenvalues -- 1.01968 1.03007 1.04549 1.05265 1.06420 Alpha 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0.000147 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017597 4 O 0.000000 0.000000 0.004603 0.008789 -0.000000 0.002656 5 H 0.000000 0.000000 -0.000166 0.000126 -0.000000 -0.000026 6 N 0.000000 -0.041279 -0.029786 0.000110 0.000000 -0.000000 7 N 0.000000 -0.047880 0.003046 -0.000078 -0.000002 -0.000011 8 N 0.000000 0.005469 -0.040905 0.000038 -0.000000 0.000041 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000977 10 N 0.890659 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404245 0.005517 -0.000046 0.000001 -0.000000 12 C 0.000000 0.006003 0.391035 0.001299 -0.000000 -0.000005 13 C 0.000000 -0.000137 0.001978 -0.000780 0.000001 -0.001305 14 C 0.000000 0.000001 -0.000385 -0.009158 0.000012 -0.023971 15 C -0.000000 -0.000000 0.000126 -0.042696 0.000476 -0.008454 16 C -0.000000 0.000006 0.000063 0.361119 0.005131 -0.000227 17 C 0.000000 0.000011 -0.000000 -0.017662 -0.043880 0.000007 18 C -0.000000 0.000011 0.000000 0.005944 0.367350 -0.000015 19 C 0.000000 0.000003 0.000000 0.000061 -0.031348 0.000188 20 C 0.000000 0.000002 -0.000008 0.003340 0.002767 0.000326 21 C -0.000000 -0.000000 0.000039 0.000573 0.000002 0.350433 22 C 0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.027032 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000046 24 C -0.000002 0.000000 -0.000000 -0.000000 0.000000 0.000435 25 C 0.001078 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005089 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041092 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246237 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041117 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004685 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.658468 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.508373 -0.000107 -0.000000 0.000000 -0.000000 33 H 0.000000 -0.000107 0.471469 0.000117 0.000000 -0.000001 34 H -0.000000 -0.000000 0.000117 0.527016 -0.000129 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000129 0.545088 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.472019 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000193 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.005242 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005406 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000172 -0.000000 -0.000000 0.000000 -0.000000 0.000077 42 H 0.000000 -0.000019 -0.000090 -0.000003 -0.000000 0.000450 43 H 0.000000 0.000005 0.000987 -0.000011 -0.000000 0.000060 37 38 39 40 41 42 1 S -0.026002 -0.000003 -0.000000 -0.000000 0.000091 -0.000018 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 0.011130 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002865 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000202 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000187 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004220 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030309 9 N 0.003735 0.000018 0.000001 -0.000004 0.015592 0.000002 10 N 0.000000 -0.000000 0.000536 0.000515 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000059 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003974 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.376413 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.030503 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006000 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000068 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 0.000073 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001163 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000035 -0.000836 22 C 0.002391 -0.000002 -0.000000 0.000000 -0.000312 0.000165 23 C 0.361508 0.004377 0.000004 0.000001 0.000573 0.000000 24 C -0.007186 -0.009886 -0.000163 -0.000157 -0.011211 0.000000 25 C -0.004508 -0.035039 0.002553 0.002744 -0.039393 0.000000 26 C 0.002358 0.374059 -0.026626 0.000461 0.004314 0.000000 27 C 0.000067 -0.029235 0.379986 0.003814 0.000430 -0.000000 28 C 0.000001 0.003254 -0.038802 -0.039620 0.003368 0.000000 29 C 0.000001 0.000498 0.003728 0.380580 -0.031961 -0.000000 30 C -0.000165 0.004221 0.000529 -0.027066 0.377813 -0.000000 31 C 0.000000 -0.000193 -0.005242 -0.005406 -0.000172 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000090 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 0.000450 37 H 0.436212 0.002237 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002237 0.522127 -0.004011 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004011 0.508044 -0.000127 0.000014 0.000000 40 H 0.000000 0.000014 -0.000127 0.510021 -0.003950 0.000000 41 H -0.000008 -0.000127 0.000014 -0.003950 0.510566 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.488065 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016458 43 1 S 0.000935 2 F -0.000000 3 F 0.000128 4 O -0.001448 5 H -0.000267 6 N 0.000075 7 N 0.002643 8 N -0.035201 9 N -0.000018 10 N 0.000000 11 C -0.000249 12 C -0.000704 13 C 0.386217 14 C -0.039029 15 C 0.005835 16 C 0.000037 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000017 21 C -0.002226 22 C 0.001025 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 0.000987 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 -0.016458 43 H 0.497130 Mulliken charges: 1 1 S 0.415496 2 F -0.299124 3 F -0.307915 4 O -0.565077 5 H 0.358074 6 N -0.518044 7 N -0.284947 8 N -0.297165 9 N -0.501218 10 N -0.533648 11 C 0.186144 12 C 0.283801 13 C -0.075033 14 C 0.146413 15 C -0.023105 16 C -0.225350 17 C 0.342827 18 C -0.227364 19 C -0.187085 20 C 0.318618 21 C -0.077218 22 C 0.051749 23 C -0.355197 24 C 0.288822 25 C 0.054131 26 C -0.152326 27 C -0.115550 28 C 0.045856 29 C -0.110593 30 C -0.135450 31 C 0.287008 32 H 0.165294 33 H 0.192442 34 H 0.162891 35 H 0.154390 36 H 0.211626 37 H 0.229435 38 H 0.167692 39 H 0.179578 40 H 0.178177 41 H 0.174331 42 H 0.196093 43 H 0.200522 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.415496 2 F -0.299124 3 F -0.307915 4 O -0.207003 6 N -0.518044 7 N -0.284947 8 N -0.297165 9 N -0.501218 10 N -0.533648 11 C 0.351437 12 C 0.476243 13 C 0.321582 14 C 0.146413 15 C -0.023105 16 C -0.062459 17 C 0.342827 18 C -0.072974 19 C -0.187085 20 C 0.318618 21 C 0.134408 22 C 0.051749 23 C -0.125762 24 C 0.288822 25 C 0.054131 26 C 0.015366 27 C 0.064028 28 C 0.045856 29 C 0.067584 30 C 0.038881 31 C 0.287008 Electronic spatial extent (au): = 101931.5761 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4707 Y= -9.4192 Z= 5.9542 Tot= 11.1533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.3096 YY= -315.4687 ZZ= -188.4173 XY= -10.3740 XZ= 39.6055 YZ= -41.1520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.7556 YY= -87.4035 ZZ= 39.6479 XY= -10.3740 XZ= 39.6055 YZ= -41.1520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1133.1965 YYY= -5634.4188 ZZZ= -5245.9675 XYY= -563.7487 XXY= -1394.0047 XXZ= -1146.4286 XZZ= 82.0908 YZZ= -2384.0401 YYZ= -2086.5570 XYZ= 191.3142 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7361.4612 YYYY= -80602.3864 ZZZZ= -111863.9065 XXXY= -8329.6765 XXXZ= -5409.2781 YYYX= -10669.8500 YYYZ= -38353.5961 ZZZX= -636.9908 ZZZY= -52789.5293 XXYY= -12401.6995 XXZZ= -12436.1339 YYZZ= -36498.7208 XXYZ= -9004.9562 YYXZ= -1103.9887 ZZXY= -5.2472 N-N= 2.817737371237D+03 E-N=-9.740589655704D+03 KE= 1.741047335373D+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 -0.001557649 0.001645324 0.004973756 2 9 -0.001819603 -0.003127568 -0.003415667 3 9 0.002938636 0.003153452 0.002812843 4 8 -0.002613856 0.002243368 -0.000040822 5 1 0.002709783 -0.001018752 -0.000234730 6 7 0.000146708 0.001567987 -0.002361677 7 7 0.000421397 -0.002000152 -0.000668257 8 7 -0.001059757 -0.001830287 -0.001899496 9 7 -0.000503574 0.000356481 0.002822525 10 7 -0.000306998 0.000459671 0.001067985 11 6 0.000434662 0.001865845 -0.003184929 12 6 -0.000504383 0.000043661 0.005943894 13 6 0.001381572 0.000555468 0.003864867 14 6 -0.002234073 -0.005092787 -0.001677157 15 6 0.002788909 0.000730469 0.003070252 16 6 0.000769632 -0.001444077 -0.001683725 17 6 0.000800927 0.003906692 0.003617296 18 6 -0.001330343 -0.006804895 0.000079390 19 6 0.003340747 0.015032678 0.002663110 20 6 -0.007057244 -0.009675160 -0.007231583 21 6 0.000189921 0.000200558 0.002030252 22 6 0.000526280 -0.003456572 -0.002021414 23 6 0.001971932 -0.003784589 -0.006562280 24 6 0.000015245 0.006144833 -0.000889821 25 6 -0.000371118 0.000337034 0.000751206 26 6 0.000610244 -0.001987953 -0.000414778 27 6 -0.000170804 -0.000767452 0.001678621 28 6 0.000381645 -0.000713496 -0.001155279 29 6 -0.000404632 0.002351766 0.000077342 30 6 0.000017810 0.000436148 -0.000235197 31 6 0.000481471 -0.000593731 -0.001767829 32 1 0.000107137 0.000082870 -0.000100743 33 1 0.000066427 0.000624781 0.000334963 34 1 -0.000464282 0.000124262 0.001108334 35 1 0.000189029 0.000033828 -0.000657665 36 1 0.000291184 0.000044867 0.000196415 37 1 0.000393196 -0.000162035 -0.000392255 38 1 -0.000418384 0.000649937 0.000471707 39 1 0.000190032 -0.000213815 -0.000790157 40 1 0.000164789 -0.000318859 -0.000574875 41 1 -0.000363632 0.000292029 0.000759307 42 1 0.000219333 -0.000694949 0.000328463 43 1 -0.000368317 0.000803120 -0.000692192 ------------------------------------------------------------------- Cartesian Forces: Max 0.015032678 RMS 0.002671808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008858856 RMS 0.001416497 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 -- RFO/linear search 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=-1.68528435D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03706946 RMS(Int)= 0.00037343 Iteration 2 RMS(Cart)= 0.00067998 RMS(Int)= 0.00002293 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37091 -0.00181 0.00000 -0.00660 -0.00660 3.36431 R2 3.21406 -0.00578 0.00000 -0.01621 -0.01622 3.19784 R3 2.53496 0.00488 0.00000 0.00855 0.00855 2.54351 R4 2.56825 0.00509 0.00000 0.00955 0.00955 2.57779 R5 1.83310 -0.00252 0.00000 -0.00470 -0.00470 1.82840 R6 2.67499 -0.00120 0.00000 -0.00278 -0.00278 2.67221 R7 2.56909 0.00019 0.00000 0.00080 0.00080 2.56989 R8 2.48738 0.00443 0.00000 0.00718 0.00718 2.49456 R9 2.55502 0.00134 0.00000 0.00206 0.00206 2.55708 R10 2.49319 0.00033 0.00000 0.00061 0.00061 2.49381 R11 2.55086 -0.00301 0.00000 -0.00575 -0.00575 2.54511 R12 2.71375 0.00173 0.00000 0.00430 0.00430 2.71805 R13 2.52650 0.00142 0.00000 0.00252 0.00253 2.52903 R14 2.54229 -0.00317 0.00000 -0.00556 -0.00556 2.53673 R15 2.19679 0.00120 0.00000 0.00095 0.00095 2.19775 R16 2.04373 0.00014 0.00000 0.00038 0.00038 2.04410 R17 2.04161 -0.00039 0.00000 -0.00109 -0.00109 2.04052 R18 2.92295 0.00060 0.00000 0.00213 0.00213 2.92509 R19 2.05745 -0.00053 0.00000 -0.00152 -0.00152 2.05593 R20 2.06763 -0.00109 0.00000 -0.00317 -0.00317 2.06446 R21 2.96296 0.00065 0.00000 0.00245 0.00245 2.96540 R22 2.78235 0.00008 0.00000 0.00022 0.00022 2.78257 R23 2.64066 -0.00074 0.00000 -0.00193 -0.00196 2.63870 R24 2.63766 0.00118 0.00000 0.00261 0.00261 2.64026 R25 2.62573 -0.00028 0.00000 -0.00099 -0.00101 2.62472 R26 2.04822 -0.00016 0.00000 -0.00045 -0.00045 2.04777 R27 2.64916 0.00058 0.00000 0.00121 0.00122 2.65037 R28 2.58935 0.00586 0.00000 0.01178 0.01180 2.60115 R29 2.05855 0.00032 0.00000 0.00091 0.00091 2.05946 R30 2.57499 0.00237 0.00000 0.00486 0.00489 2.57987 R31 2.62193 -0.00231 0.00000 -0.00482 -0.00482 2.61711 R32 2.04948 0.00007 0.00000 0.00019 0.00019 2.04967 R33 2.63392 0.00433 0.00000 0.00924 0.00924 2.64315 R34 2.04512 -0.00015 0.00000 -0.00043 -0.00043 2.04469 R35 2.77743 -0.00009 0.00000 -0.00026 -0.00026 2.77717 R36 2.64868 0.00056 0.00000 0.00124 0.00124 2.64992 R37 2.64984 0.00094 0.00000 0.00205 0.00205 2.65189 R38 2.62020 -0.00044 0.00000 -0.00089 -0.00089 2.61931 R39 2.05276 -0.00077 0.00000 -0.00218 -0.00218 2.05059 R40 2.64887 0.00070 0.00000 0.00157 0.00157 2.65043 R41 2.05172 -0.00050 0.00000 -0.00141 -0.00141 2.05032 R42 2.64928 0.00064 0.00000 0.00140 0.00140 2.65068 R43 2.70261 -0.00072 0.00000 -0.00176 -0.00176 2.70085 R44 2.61973 -0.00089 0.00000 -0.00188 -0.00188 2.61785 R45 2.05192 -0.00041 0.00000 -0.00117 -0.00117 2.05075 R46 2.05077 -0.00044 0.00000 -0.00124 -0.00124 2.04953 A1 1.54915 -0.00027 0.00000 -0.00166 -0.00170 1.54745 A2 1.88409 0.00263 0.00000 0.01626 0.01626 1.90035 A3 1.78496 0.00105 0.00000 0.00621 0.00621 1.79117 A4 1.78164 0.00220 0.00000 0.00792 0.00793 1.78957 A5 1.91481 -0.00022 0.00000 -0.00147 -0.00149 1.91332 A6 2.10043 0.00200 0.00000 0.00922 0.00920 2.10963 A7 2.25533 -0.00175 0.00000 -0.00582 -0.00585 2.24947 A8 1.95954 -0.00169 0.00000 -0.00630 -0.00630 1.95324 A9 2.01589 -0.00247 0.00000 -0.01001 -0.01001 2.00588 A10 2.14781 0.00126 0.00000 0.00514 0.00514 2.15295 A11 2.11945 0.00121 0.00000 0.00486 0.00486 2.12431 A12 1.92729 -0.00056 0.00000 -0.00261 -0.00260 1.92469 A13 2.21561 0.00088 0.00000 0.00503 0.00503 2.22064 A14 2.14028 -0.00032 0.00000 -0.00243 -0.00243 2.13785 A15 1.93647 -0.00094 0.00000 -0.00383 -0.00385 1.93262 A16 1.87769 0.00050 0.00000 0.00628 0.00628 1.88396 A17 1.91977 0.00005 0.00000 -0.00389 -0.00391 1.91586 A18 1.92486 0.00060 0.00000 0.00661 0.00661 1.93147 A19 1.88751 0.00015 0.00000 -0.00225 -0.00227 1.88524 A20 1.91780 -0.00036 0.00000 -0.00295 -0.00294 1.91485 A21 1.82760 -0.00029 0.00000 -0.00200 -0.00199 1.82560 A22 1.94367 -0.00004 0.00000 0.00539 0.00537 1.94904 A23 1.95536 0.00101 0.00000 0.00725 0.00721 1.96257 A24 1.89981 0.00101 0.00000 0.00412 0.00410 1.90391 A25 1.96952 -0.00156 0.00000 -0.01376 -0.01375 1.95576 A26 1.86863 -0.00013 0.00000 -0.00089 -0.00092 1.86771 A27 2.08438 -0.00145 0.00000 -0.00501 -0.00502 2.07935 A28 2.11116 0.00255 0.00000 0.01091 0.01090 2.12206 A29 2.08127 -0.00107 0.00000 -0.00489 -0.00491 2.07636 A30 2.08471 -0.00079 0.00000 -0.00532 -0.00540 2.07931 A31 2.12830 -0.00023 0.00000 -0.00054 -0.00059 2.12771 A32 2.06648 0.00106 0.00000 0.00751 0.00746 2.07395 A33 2.07372 -0.00149 0.00000 -0.00488 -0.00496 2.06876 A34 2.09189 0.00027 0.00000 0.00209 0.00202 2.09390 A35 2.11569 0.00126 0.00000 0.00403 0.00397 2.11966 A36 2.04076 0.00328 0.00000 0.01517 0.01516 2.05592 A37 2.08181 -0.00177 0.00000 -0.00784 -0.00794 2.07387 A38 2.15814 -0.00146 0.00000 -0.00592 -0.00601 2.15212 A39 2.15778 -0.00886 0.00000 -0.03383 -0.03371 2.12407 A40 2.07637 -0.00212 0.00000 -0.00853 -0.00856 2.06780 A41 2.12443 -0.00407 0.00000 -0.01627 -0.01631 2.10812 A42 2.08049 0.00620 0.00000 0.02524 0.02528 2.10577 A43 2.22544 0.00008 0.00000 0.00039 0.00037 2.22581 A44 2.04942 0.00006 0.00000 0.00050 0.00047 2.04990 A45 2.00827 -0.00014 0.00000 -0.00077 -0.00080 2.00747 A46 1.96521 0.00152 0.00000 0.00599 0.00598 1.97118 A47 2.19297 0.00014 0.00000 0.00040 0.00039 2.19335 A48 2.12388 -0.00167 0.00000 -0.00684 -0.00686 2.11702 A49 1.94637 0.00091 0.00000 0.00378 0.00376 1.95013 A50 2.10467 -0.00095 0.00000 -0.00501 -0.00500 2.09968 A51 2.23192 0.00004 0.00000 0.00116 0.00117 2.23309 A52 2.00440 -0.00047 0.00000 -0.00173 -0.00175 2.00264 A53 2.08899 0.00098 0.00000 0.00387 0.00387 2.09285 A54 2.18965 -0.00050 0.00000 -0.00202 -0.00202 2.18763 A55 2.12515 -0.00123 0.00000 -0.00495 -0.00495 2.12020 A56 2.08013 0.00023 0.00000 0.00085 0.00085 2.08097 A57 2.07791 0.00099 0.00000 0.00410 0.00410 2.08201 A58 2.10721 -0.00066 0.00000 -0.00268 -0.00268 2.10453 A59 2.10200 0.00078 0.00000 0.00417 0.00417 2.10617 A60 2.07387 -0.00013 0.00000 -0.00147 -0.00147 2.07240 A61 2.09062 -0.00068 0.00000 -0.00271 -0.00271 2.08791 A62 2.10444 -0.00036 0.00000 -0.00293 -0.00293 2.10151 A63 2.08811 0.00103 0.00000 0.00564 0.00564 2.09376 A64 2.09292 0.00154 0.00000 0.00639 0.00639 2.09930 A65 2.09321 -0.00055 0.00000 -0.00230 -0.00230 2.09091 A66 2.09706 -0.00100 0.00000 -0.00408 -0.00408 2.09297 A67 2.09212 -0.00109 0.00000 -0.00470 -0.00470 2.08742 A68 2.08753 0.00109 0.00000 0.00575 0.00575 2.09328 A69 2.10354 -0.00001 0.00000 -0.00105 -0.00105 2.10249 A70 2.10556 -0.00012 0.00000 -0.00038 -0.00038 2.10518 A71 2.07322 0.00084 0.00000 0.00502 0.00502 2.07824 A72 2.10441 -0.00072 0.00000 -0.00464 -0.00464 2.09977 A73 3.13997 0.00010 0.00000 0.00534 0.00534 3.14531 A74 3.14094 0.00002 0.00000 0.00097 0.00097 3.14191 D1 -0.00450 -0.00013 0.00000 -0.00946 -0.00946 -0.01396 D2 3.08642 -0.00038 0.00000 -0.01968 -0.01973 3.06669 D3 -0.00418 0.00020 0.00000 0.01229 0.01226 0.00809 D4 3.11641 0.00019 0.00000 0.00918 0.00916 3.12558 D5 -2.89686 -0.00073 0.00000 -0.00014 -0.00014 -2.89700 D6 -0.84645 0.00028 0.00000 0.00628 0.00626 -0.84019 D7 1.24592 0.00078 0.00000 0.01382 0.01384 1.25976 D8 0.00481 -0.00012 0.00000 -0.00305 -0.00303 0.00178 D9 3.13773 -0.00011 0.00000 -0.00403 -0.00403 3.13371 D10 -0.01436 0.00008 0.00000 0.00305 0.00306 -0.01131 D11 3.12724 0.00020 0.00000 0.00611 0.00611 3.13335 D12 -0.01512 -0.00005 0.00000 0.00031 0.00031 -0.01481 D13 -3.00181 -0.00004 0.00000 -0.01075 -0.01082 -3.01263 D14 0.00641 0.00008 0.00000 0.00170 0.00169 0.00809 D15 -3.12667 0.00007 0.00000 0.00266 0.00266 -3.12401 D16 0.01961 -0.00006 0.00000 -0.00238 -0.00237 0.01724 D17 -3.12199 -0.00017 0.00000 -0.00528 -0.00525 -3.12724 D18 2.98848 0.00039 0.00000 0.01175 0.01170 3.00018 D19 -0.15312 0.00027 0.00000 0.00885 0.00882 -0.14430 D20 1.70919 0.00060 0.00000 0.02651 0.02652 1.73570 D21 -0.39772 0.00011 0.00000 0.01672 0.01673 -0.38099 D22 -2.48628 0.00022 0.00000 0.01875 0.01877 -2.46751 D23 -1.24381 0.00035 0.00000 0.01219 0.01217 -1.23163 D24 2.93247 -0.00014 0.00000 0.00240 0.00238 2.93486 D25 0.84391 -0.00002 0.00000 0.00443 0.00443 0.84834 D26 0.01224 0.00004 0.00000 0.00379 0.00376 0.01600 D27 -3.08096 0.00022 0.00000 0.01332 0.01329 -3.06766 D28 -0.01589 0.00014 0.00000 0.00601 0.00599 -0.00990 D29 -3.14001 0.00004 0.00000 -0.00069 -0.00072 -3.14073 D30 1.21008 -0.00026 0.00000 -0.01046 -0.01047 1.19961 D31 -0.87011 -0.00055 0.00000 -0.01769 -0.01768 -0.88779 D32 -2.94192 -0.00010 0.00000 -0.01079 -0.01077 -2.95269 D33 -2.99434 0.00015 0.00000 -0.00082 -0.00083 -2.99517 D34 1.20866 -0.00014 0.00000 -0.00805 -0.00805 1.20061 D35 -0.86315 0.00031 0.00000 -0.00115 -0.00113 -0.86428 D36 -0.89683 0.00016 0.00000 -0.00189 -0.00191 -0.89874 D37 -2.97701 -0.00014 0.00000 -0.00912 -0.00913 -2.98614 D38 1.23436 0.00031 0.00000 -0.00222 -0.00221 1.23215 D39 -0.10604 0.00053 0.00000 0.05026 0.05026 -0.05578 D40 -3.12554 0.00043 0.00000 0.04107 0.04104 -3.08449 D41 1.90012 0.00075 0.00000 0.05328 0.05331 1.95343 D42 -1.11938 0.00065 0.00000 0.04410 0.04409 -1.07528 D43 -2.24901 -0.00062 0.00000 0.03855 0.03857 -2.21044 D44 1.01468 -0.00072 0.00000 0.02937 0.02935 1.04403 D45 0.13601 -0.00024 0.00000 0.00480 0.00478 0.14079 D46 -2.99437 -0.00048 0.00000 -0.00899 -0.00901 -3.00338 D47 -1.92161 0.00049 0.00000 0.01172 0.01175 -1.90986 D48 1.23120 0.00025 0.00000 -0.00207 -0.00204 1.22915 D49 2.27169 0.00025 0.00000 0.01539 0.01538 2.28708 D50 -0.85868 0.00002 0.00000 0.00160 0.00159 -0.85710 D51 -3.04901 -0.00033 0.00000 -0.01326 -0.01323 -3.06224 D52 -0.00113 0.00020 0.00000 0.00807 0.00808 0.00695 D53 -0.02740 0.00003 0.00000 -0.00312 -0.00314 -0.03054 D54 3.02048 0.00056 0.00000 0.01822 0.01817 3.03865 D55 0.02682 -0.00001 0.00000 0.00169 0.00168 0.02850 D56 3.10343 0.00017 0.00000 0.00855 0.00855 3.11198 D57 -2.99289 -0.00009 0.00000 -0.00747 -0.00751 -3.00040 D58 0.08372 0.00009 0.00000 -0.00062 -0.00064 0.08307 D59 -3.14112 -0.00034 0.00000 -0.01515 -0.01509 3.12698 D60 -0.06561 0.00022 0.00000 0.00644 0.00646 -0.05915 D61 0.09087 -0.00079 0.00000 -0.03533 -0.03533 0.05554 D62 -3.11681 -0.00023 0.00000 -0.01373 -0.01377 -3.13059 D63 -3.10942 0.00051 0.00000 0.01844 0.01848 -3.09093 D64 0.10506 -0.00005 0.00000 -0.00212 -0.00210 0.10296 D65 0.09894 0.00000 0.00000 -0.00312 -0.00312 0.09582 D66 -2.96977 -0.00055 0.00000 -0.02368 -0.02369 -2.99346 D67 -0.04129 -0.00005 0.00000 -0.00157 -0.00157 -0.04286 D68 3.02393 0.00053 0.00000 0.01995 0.01997 3.04390 D69 3.02533 0.00033 0.00000 0.01092 0.01088 3.03621 D70 -0.04942 0.00005 0.00000 0.00351 0.00351 -0.04591 D71 0.07487 0.00005 0.00000 0.00199 0.00198 0.07685 D72 -3.12170 -0.00012 0.00000 -0.00873 -0.00872 -3.13042 D73 -3.07771 0.00029 0.00000 0.01550 0.01549 -3.06222 D74 0.00890 0.00011 0.00000 0.00479 0.00480 0.01370 D75 0.01232 -0.00022 0.00000 -0.01327 -0.01328 -0.00096 D76 3.13528 -0.00009 0.00000 -0.00606 -0.00608 3.12920 D77 -3.10637 -0.00020 0.00000 -0.00979 -0.00979 -3.11616 D78 0.01659 -0.00007 0.00000 -0.00258 -0.00259 0.01400 D79 -2.97560 0.00005 0.00000 0.00350 0.00350 -2.97210 D80 0.16421 0.00006 0.00000 0.00384 0.00384 0.16805 D81 0.18545 -0.00006 0.00000 -0.00398 -0.00398 0.18147 D82 -2.95792 -0.00006 0.00000 -0.00364 -0.00364 -2.96156 D83 -3.13531 -0.00004 0.00000 -0.00173 -0.00172 -3.13703 D84 0.02230 -0.00009 0.00000 -0.00416 -0.00416 0.01814 D85 0.00806 -0.00005 0.00000 -0.00206 -0.00206 0.00600 D86 -3.11752 -0.00010 0.00000 -0.00449 -0.00450 -3.12201 D87 3.13561 0.00004 0.00000 0.00192 0.00192 3.13753 D88 -0.00536 0.00008 0.00000 0.00346 0.00346 -0.00190 D89 -0.00771 0.00005 0.00000 0.00224 0.00224 -0.00547 D90 3.13450 0.00008 0.00000 0.00378 0.00379 3.13829 D91 -0.00262 0.00001 0.00000 0.00044 0.00044 -0.00219 D92 -3.13872 -0.00002 0.00000 -0.00063 -0.00063 -3.13935 D93 3.12321 0.00007 0.00000 0.00288 0.00288 3.12609 D94 -0.01289 0.00004 0.00000 0.00181 0.00181 -0.01107 D95 -0.00327 0.00002 0.00000 0.00104 0.00104 -0.00223 D96 3.14127 -0.00001 0.00000 -0.00035 -0.00035 3.14092 D97 3.13288 0.00005 0.00000 0.00207 0.00207 3.13495 D98 -0.00577 0.00001 0.00000 0.00068 0.00068 -0.00508 D99 0.00361 -0.00002 0.00000 -0.00086 -0.00086 0.00276 D100 -3.13910 -0.00004 0.00000 -0.00198 -0.00198 -3.14108 D101 -3.14093 0.00001 0.00000 0.00054 0.00054 -3.14039 D102 -0.00047 -0.00001 0.00000 -0.00058 -0.00058 -0.00105 D103 0.00193 -0.00002 0.00000 -0.00080 -0.00080 0.00113 D104 -3.14029 -0.00006 0.00000 -0.00237 -0.00237 3.14053 D105 -3.13853 0.00001 0.00000 0.00032 0.00032 -3.13820 D106 0.00244 -0.00003 0.00000 -0.00124 -0.00124 0.00119 Item Value Threshold Converged? Maximum Force 0.008859 0.000002 NO RMS Force 0.001416 0.000001 NO Maximum Displacement 0.214219 0.000006 NO RMS Displacement 0.037318 0.000004 NO Predicted change in Energy=-8.643829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192664 5.323386 7.764475 2 9 0 -0.111370 7.412597 1.305907 3 9 0 3.053233 10.145785 4.804217 4 8 0 2.687185 5.907704 5.068705 5 1 0 1.735047 5.740223 5.029584 6 7 0 4.811435 6.196535 1.548177 7 7 0 4.811620 8.204124 2.584210 8 7 0 4.684298 7.203932 3.486663 9 7 0 1.866628 7.707620 8.777918 10 7 0 -0.094146 9.163584 15.972116 11 6 0 4.889941 7.549941 1.440783 12 6 0 4.673632 6.017788 2.848806 13 6 0 4.408088 7.488124 4.869321 14 6 0 2.902670 7.301059 5.177023 15 6 0 2.060085 8.101448 4.122559 16 6 0 1.286817 7.399407 3.195759 17 6 0 0.616698 8.102864 2.203164 18 6 0 0.643401 9.504281 2.154431 19 6 0 1.450310 10.162584 3.054545 20 6 0 2.166789 9.489283 4.001710 21 6 0 2.540478 7.824444 6.504829 22 6 0 2.186791 7.098611 7.630025 23 6 0 1.778278 5.485282 9.397169 24 6 0 1.644404 6.827564 9.766910 25 6 0 1.278378 7.307830 11.106739 26 6 0 1.234914 6.441528 12.208560 27 6 0 0.881982 6.913428 13.463137 28 6 0 0.568433 8.270178 13.630658 29 6 0 0.613722 9.146893 12.536659 30 6 0 0.967153 8.664254 11.287171 31 6 0 0.203231 8.760542 14.922504 32 1 0 5.016326 8.065426 0.498253 33 1 0 4.567628 5.078987 3.371664 34 1 0 1.246173 6.316571 3.186944 35 1 0 -0.006692 10.017887 1.446409 36 1 0 2.547974 8.900974 6.637013 37 1 0 1.627824 4.607640 10.011857 38 1 0 1.488835 5.392320 12.098191 39 1 0 0.851278 6.241075 14.314126 40 1 0 0.370483 10.195702 12.672732 41 1 0 1.004893 9.331764 10.433189 42 1 0 4.716447 8.512153 5.069107 43 1 0 4.971039 6.802680 5.507077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.168436 0.000000 3 F 5.723569 5.451899 0.000000 4 O 2.802348 4.924963 4.262074 0.000000 5 H 2.804068 4.480163 4.604062 0.967547 0.000000 6 N 6.801670 5.076564 5.411991 4.121890 4.668252 7 N 6.480180 5.147465 3.433716 3.994932 4.638530 8 N 5.295694 5.272349 3.612592 2.858587 3.636087 9 N 2.611119 7.735015 4.810715 4.203721 4.235325 10 N 9.345694 14.770374 11.644427 11.714134 11.610528 11 C 7.226475 5.005014 4.628671 4.550922 5.109592 12 C 5.549883 5.217496 4.846616 2.980946 3.669893 13 C 4.239825 5.755791 2.983795 2.344992 3.197811 14 C 3.333198 4.907384 2.872998 1.414074 1.954813 15 C 4.582440 3.622604 2.372829 2.470011 2.550240 16 C 5.099372 2.350880 3.640049 2.773831 2.513308 17 C 6.413841 1.345965 4.108005 4.161366 3.849861 18 C 7.166079 2.380087 3.638706 5.060179 4.860692 19 C 6.793554 3.613725 2.372972 4.867309 4.851714 20 C 5.613713 4.095118 1.364109 3.773195 3.911315 21 C 2.821874 5.850701 2.922948 2.399555 2.677507 22 C 1.780319 6.736067 4.245137 2.868626 2.968432 23 C 1.692222 8.529585 6.666409 4.442989 4.375233 24 C 2.563764 8.661038 6.133817 4.899660 4.861356 25 C 3.993078 9.899428 7.136237 6.356331 6.292675 26 C 4.681604 11.028295 8.476562 7.305586 7.230467 27 C 6.059775 12.207955 9.494175 8.645041 8.557392 28 C 6.762678 12.373240 9.359391 9.131124 9.041025 29 C 6.315536 11.386980 8.169434 8.400114 8.319792 30 C 5.007261 10.117088 6.969602 7.016152 6.949605 31 C 8.185918 13.686769 10.602884 10.554907 10.456513 32 H 8.263767 5.231802 5.169425 5.565042 6.058574 33 H 4.999698 5.621931 5.478873 2.665106 3.348051 34 H 4.778709 2.565637 4.532540 2.405143 1.991607 35 H 8.172727 2.611175 4.544708 6.105047 5.845614 36 H 3.767831 6.140689 2.272440 3.382105 3.637998 37 H 2.425296 9.310539 7.734491 5.219882 5.110508 38 H 4.391039 11.095746 8.845611 7.149499 7.081445 39 H 6.748288 13.096294 10.513502 9.431834 9.339948 40 H 7.151978 11.712496 8.313433 9.031902 8.951595 41 H 4.959832 9.393430 6.045135 6.582703 6.529261 42 H 4.878804 6.219205 2.346317 3.301674 4.071106 43 H 3.873439 6.622138 3.917696 2.491815 3.439253 6 7 8 9 10 6 N 0.000000 7 N 2.259154 0.000000 8 N 2.188319 1.353151 0.000000 9 N 7.951378 6.876155 6.015841 0.000000 10 N 15.521537 14.290666 13.511488 7.597431 0.000000 11 C 1.359928 1.319665 2.085099 7.937181 15.446832 12 C 1.320066 2.206607 1.346816 6.774155 14.312547 13 C 3.586208 2.428421 1.438333 4.667369 12.097493 14 C 4.246396 3.343994 2.457834 3.768968 11.357109 15 C 4.222092 3.154045 2.845416 4.675991 12.090528 16 C 4.072389 3.666850 3.415510 5.620648 12.971303 17 C 4.653914 4.213409 4.358993 6.704173 13.828032 18 C 5.355486 4.387387 4.836868 6.971001 13.841549 19 C 5.412564 3.918569 4.404432 6.241567 13.047873 20 C 4.884277 3.264363 3.438889 5.106524 12.186408 21 C 5.689968 4.546812 3.753708 2.373743 9.917866 22 C 6.685160 5.794147 4.839017 1.338303 8.891416 23 C 8.444678 7.937863 6.806819 2.308693 7.763106 24 C 8.830393 7.969777 6.987425 1.342381 6.854497 25 C 10.251028 9.269339 8.347254 2.435011 5.385122 26 C 11.247012 10.417662 9.410154 3.710978 4.831185 27 C 12.566655 11.638686 10.680451 4.852994 3.508704 28 C 12.972640 11.833554 10.998993 5.054786 2.592222 29 C 12.127330 10.842619 10.111731 4.215378 3.507667 30 C 10.757144 9.525396 8.763426 2.832058 4.829534 31 C 14.376449 13.182578 12.380689 6.452245 1.162997 32 H 2.153387 2.100561 3.127780 8.865747 16.332891 33 H 2.152547 3.232042 2.131250 6.590349 14.042346 34 H 3.925691 4.079038 3.563417 5.794737 13.166722 35 H 6.150401 5.272613 5.838353 7.911869 14.551070 36 H 6.191405 4.694135 4.167558 2.543973 9.705355 37 H 9.181168 8.845405 7.659041 3.345073 7.697175 38 H 11.090051 10.462456 9.362229 4.065410 5.633432 39 H 13.366161 12.535102 11.526191 5.816467 3.490533 40 H 12.628187 11.201266 10.580338 4.857837 3.488134 41 H 10.161834 8.795977 8.143704 2.473935 5.649414 42 H 4.215217 2.505724 2.053437 4.745948 11.934898 43 H 4.008213 3.245399 2.079735 4.599422 11.863685 11 12 13 14 15 11 C 0.000000 12 C 2.092083 0.000000 13 C 3.462785 2.512943 0.000000 14 C 4.239184 3.194321 1.547888 0.000000 15 C 3.937533 3.576969 2.539082 1.569225 0.000000 16 C 4.010623 3.674202 3.542741 2.558527 1.396339 17 C 4.375792 4.606854 4.675569 3.835674 2.401550 18 C 4.728831 5.374063 5.060473 4.369730 2.801510 19 C 4.610986 5.254661 4.381164 3.847413 2.400159 20 C 4.211289 4.434493 3.127429 2.590600 1.397168 21 C 5.589266 4.602267 2.505188 1.472475 2.445960 22 C 6.768858 5.496600 3.564739 2.563335 3.650213 23 C 8.789161 7.179672 5.606129 4.729792 5.894510 24 C 8.965475 7.595533 5.662214 4.782728 5.801230 25 C 10.321469 9.021387 6.980901 6.148163 7.072459 26 C 11.425096 9.980447 8.064045 7.277548 8.295761 27 C 12.688810 11.306760 9.306846 8.537747 9.489243 28 C 12.953271 11.754754 9.597686 8.823366 9.625874 29 C 11.998115 10.960322 8.714172 7.925315 8.601279 30 C 10.657454 9.588940 7.376457 6.552742 7.269313 31 C 14.324372 13.163638 10.971160 10.217214 10.978212 32 H 1.081693 3.136138 4.450783 5.190635 4.677205 33 H 3.152428 1.079799 2.841192 3.311951 3.998361 34 H 4.224609 3.457033 3.768373 2.770129 2.173387 35 H 5.483411 6.314502 6.132398 5.455549 3.886654 36 H 5.857551 5.213607 2.929318 2.194790 2.683237 37 H 9.631296 7.910421 6.517111 5.679380 6.861296 38 H 11.393121 9.802309 8.072856 7.317430 8.442536 39 H 13.555327 12.087754 10.169089 9.424352 10.430256 40 H 12.392830 11.510064 9.193827 8.424760 8.963600 41 H 9.956499 9.053450 6.777711 5.945805 6.515456 42 H 3.757750 3.339674 1.087950 2.183616 2.849717 43 H 4.135182 2.787636 1.092465 2.153014 3.475247 16 17 18 19 20 16 C 0.000000 17 C 1.388941 0.000000 18 C 2.434921 1.402518 0.000000 19 C 2.771609 2.379539 1.376470 0.000000 20 C 2.406552 2.749492 2.394447 1.365210 0.000000 21 C 3.564025 4.720463 5.034552 4.308112 3.029347 22 C 4.534661 5.737991 6.176685 5.555660 4.345157 23 C 6.508679 7.743043 8.360475 7.887560 6.730078 24 C 6.605672 7.739045 8.131215 7.497725 6.371434 25 C 7.911515 8.963456 9.239665 8.544999 7.485283 26 C 9.063708 10.161209 10.526910 9.883756 8.803953 27 C 10.286843 11.325729 11.604149 10.918737 9.889609 28 C 10.495782 11.428821 11.542635 10.780217 9.836544 29 C 9.526761 10.386102 10.388419 9.572982 8.681855 30 C 8.195912 9.108082 9.177003 8.381799 7.429518 31 C 11.855101 12.743041 12.797288 12.015381 11.119819 32 H 4.650737 4.718564 4.892412 4.863041 4.735128 33 H 4.022315 5.110683 6.038580 5.971700 5.060801 34 H 1.083634 2.134222 3.404543 3.853702 3.402570 35 H 3.404383 2.151419 1.089820 2.174832 3.396027 36 H 3.960739 4.901614 4.907639 3.953556 2.726946 37 H 7.373564 8.614793 9.310495 8.904668 7.761623 38 H 9.128117 10.296564 10.793579 10.224698 9.099327 39 H 11.187025 12.255476 12.591660 11.937975 10.891618 40 H 9.923304 10.679534 10.544534 9.678670 8.883264 41 H 7.496258 8.330318 8.288442 7.438619 6.537487 42 H 4.063249 5.018873 5.105816 4.177323 2.931701 43 H 4.389962 5.618417 6.104698 5.449716 4.165067 21 22 23 24 25 21 C 0.000000 22 C 1.384917 0.000000 23 C 3.797138 2.427449 0.000000 24 C 3.526739 2.221244 1.398697 0.000000 25 C 4.799725 3.599518 2.548375 1.469617 0.000000 26 C 6.012445 4.722373 3.018869 2.505665 1.402276 27 C 7.211006 5.980135 4.401710 3.775017 2.421837 28 C 7.407096 6.324496 5.209779 4.262323 2.792902 29 C 6.468711 5.544823 4.961853 3.756741 2.422517 30 C 5.104059 4.160946 3.786277 2.478567 1.403318 31 C 8.786140 7.738008 6.613428 5.691532 4.222129 32 H 6.501296 7.733251 9.814927 9.940330 11.273251 33 H 4.632882 5.280237 6.652237 7.245822 8.695878 34 H 3.867463 4.608397 6.288169 6.611782 7.981654 35 H 6.073457 7.181271 9.324441 9.062837 10.115225 36 H 1.084641 2.089268 4.458457 3.861570 4.912070 37 H 4.845618 3.491490 1.082005 2.233459 2.934606 38 H 6.189255 4.833537 2.718077 2.742080 2.167130 39 H 8.145279 6.869946 5.060338 4.652977 3.407009 40 H 6.955197 6.190302 5.907559 4.627205 3.408285 41 H 4.479068 3.773803 4.057942 2.669067 2.150529 42 H 2.696124 3.867242 6.043749 5.860430 7.051505 43 H 2.819067 3.513761 5.202122 5.404932 6.726599 26 27 28 29 30 26 C 0.000000 27 C 1.386079 0.000000 28 C 2.410502 1.402550 0.000000 29 C 2.795090 2.432836 1.402682 0.000000 30 C 2.420985 2.794186 2.409607 1.385306 0.000000 31 C 3.715870 2.449956 1.429229 2.451536 3.715979 32 H 12.412389 13.656798 13.866713 12.863736 11.539287 33 H 9.542234 10.898945 11.464040 10.778607 9.405999 34 H 9.022488 10.299953 10.646459 9.789172 8.438196 35 H 11.408585 12.443037 12.322385 11.141686 9.981046 36 H 6.230179 7.302181 7.295722 6.213504 4.917215 37 H 2.888430 4.217141 5.256635 5.292244 4.303375 38 H 1.085124 2.131929 3.387870 3.880064 3.411080 39 H 2.149597 1.084981 2.159719 3.414616 3.879134 40 H 3.880273 3.414629 2.159733 1.085210 2.149681 41 H 3.399753 3.878665 3.397244 2.147505 1.084564 42 H 8.208553 9.365831 9.516550 8.543979 7.262552 43 H 7.681076 8.946035 9.355696 8.596311 7.273654 31 32 33 34 35 31 C 0.000000 32 H 15.221961 0.000000 33 H 12.885019 4.168530 0.000000 34 H 12.032626 4.949909 3.549338 0.000000 35 H 13.536252 5.471911 7.001696 4.277718 0.000000 36 H 8.612021 6.668979 5.417480 4.502977 5.892044 37 H 6.587148 10.674591 7.277141 7.045960 10.262033 38 H 4.579786 12.415605 9.259018 8.962336 11.708669 39 H 2.671667 14.544904 11.614610 11.134443 13.437952 40 H 2.673786 13.203783 11.415195 10.285654 11.234065 41 H 4.595966 10.788798 8.980219 7.852241 9.069525 42 H 10.840676 4.602412 3.832765 4.517291 6.139968 43 H 10.733847 5.165743 2.773779 4.415195 7.183619 36 37 38 39 40 36 H 0.000000 37 H 5.537957 0.000000 38 H 6.576998 2.233345 0.000000 39 H 8.300114 4.666975 2.457078 0.000000 40 H 6.545815 6.315663 4.965208 4.308644 0.000000 41 H 4.120392 4.783609 4.304144 4.963631 2.482824 42 H 2.704031 7.015382 8.340196 10.274614 8.918344 43 H 3.398652 6.023979 7.586675 9.739196 9.166478 41 42 43 41 H 0.000000 42 H 6.574251 0.000000 43 H 6.811252 1.782956 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3387939 0.0578785 0.0550316 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4992790887 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4543257811 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-92500.chk" B after Tr= -0.039824 0.017350 -0.009978 Rot= 0.999999 -0.000252 -0.000187 0.001207 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= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2149 437. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3276 234. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59058548 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 -0.000098009 0.001469175 0.002276926 2 9 -0.001397476 -0.001080903 -0.001263306 3 9 0.001854749 0.001308245 0.002899831 4 8 -0.000068575 0.001717049 0.000948794 5 1 0.000574177 -0.000109775 0.000186520 6 7 0.000401967 -0.000979640 -0.001202757 7 7 0.000321343 0.001432898 0.001300207 8 7 -0.000599835 0.000869348 -0.002814856 9 7 -0.000653366 -0.000948433 0.002700232 10 7 -0.000014808 -0.000128722 0.000081776 11 6 -0.000402601 -0.001660804 0.002197049 12 6 0.000121261 0.000542041 0.000197097 13 6 0.000809060 -0.000038953 0.001373440 14 6 -0.001504876 -0.002195069 -0.002811746 15 6 0.002725291 0.000401087 0.002953890 16 6 -0.000323619 -0.000135209 -0.000827265 17 6 0.001014808 0.003037502 0.000831129 18 6 -0.000617284 -0.005864360 -0.000063025 19 6 0.001516117 0.008302233 0.000828393 20 6 -0.004474786 -0.006726705 -0.003436869 21 6 0.000066453 0.000454370 0.000896844 22 6 0.000519388 -0.001268564 -0.003019291 23 6 0.000098257 -0.002440679 -0.003275888 24 6 0.000414588 0.004065745 0.000244297 25 6 -0.000193704 -0.000092739 0.000353056 26 6 0.000196643 -0.000222341 -0.000638064 27 6 -0.000213544 0.000520476 0.000605606 28 6 0.000188813 -0.000747308 -0.000370601 29 6 -0.000179726 0.000338786 0.000465505 30 6 0.000278385 -0.000627658 -0.000555164 31 6 -0.000033310 0.000414900 0.000078004 32 1 -0.000097649 -0.000057062 0.000211640 33 1 -0.000108380 0.000064995 -0.000219500 34 1 -0.000358469 0.000243590 -0.000260521 35 1 -0.000040203 -0.000035249 -0.000275600 36 1 0.000234876 0.000478452 -0.000438932 37 1 0.000019049 -0.000054807 0.000180377 38 1 -0.000075676 0.000069667 0.000059396 39 1 0.000007648 0.000041679 -0.000049164 40 1 0.000022940 -0.000101274 -0.000012271 41 1 -0.000046733 0.000069773 0.000005457 42 1 -0.000089391 -0.000303379 -0.000268141 43 1 0.000206204 -0.000022381 -0.000072508 ------------------------------------------------------------------- Cartesian Forces: Max 0.008302233 RMS 0.001627097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004866159 RMS 0.000815086 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 Update second derivatives using D2CorX and points 1 2 DE= -1.01D-03 DEPred=-8.64D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 5.0454D-01 4.8066D-01 Trust test= 1.16D+00 RLast= 1.60D-01 DXMaxT set to 4.81D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00295 0.01134 0.01166 0.01202 Eigenvalues --- 0.01352 0.01487 0.01542 0.01587 0.01690 Eigenvalues --- 0.01692 0.01741 0.01791 0.01830 0.01926 Eigenvalues --- 0.02020 0.02059 0.02065 0.02093 0.02125 Eigenvalues --- 0.02132 0.02144 0.02166 0.02166 0.02167 Eigenvalues --- 0.02197 0.02200 0.02212 0.02233 0.02251 Eigenvalues --- 0.02254 0.02308 0.02364 0.02456 0.02467 Eigenvalues --- 0.02519 0.02558 0.04515 0.05531 0.05606 Eigenvalues --- 0.06596 0.07458 0.09202 0.12643 0.13163 Eigenvalues --- 0.15973 0.15984 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16118 Eigenvalues --- 0.16468 0.17275 0.18193 0.22002 0.22010 Eigenvalues --- 0.22040 0.22973 0.23435 0.23478 0.23652 Eigenvalues --- 0.23803 0.24061 0.24285 0.24715 0.24917 Eigenvalues --- 0.24967 0.24976 0.24985 0.24998 0.24999 Eigenvalues --- 0.25000 0.26090 0.27123 0.27922 0.29967 Eigenvalues --- 0.34228 0.34402 0.34891 0.34962 0.35253 Eigenvalues --- 0.35299 0.35313 0.35377 0.35459 0.35486 Eigenvalues --- 0.35538 0.35735 0.35770 0.35836 0.35947 Eigenvalues --- 0.40108 0.41001 0.41545 0.42303 0.42318 Eigenvalues --- 0.42728 0.43571 0.44280 0.45318 0.45360 Eigenvalues --- 0.46399 0.46514 0.46656 0.47106 0.47517 Eigenvalues --- 0.48202 0.48670 0.51551 0.51920 0.52268 Eigenvalues --- 0.53468 0.53863 0.54059 0.55640 0.56699 Eigenvalues --- 0.59727 0.63294 1.26198 RFO step: Lambda=-1.91098590D-03 EMin= 2.29679843D-03 Quartic linear search produced a step of 0.24352. Iteration 1 RMS(Cart)= 0.10045001 RMS(Int)= 0.00529704 Iteration 2 RMS(Cart)= 0.00912860 RMS(Int)= 0.00009171 Iteration 3 RMS(Cart)= 0.00007102 RMS(Int)= 0.00008478 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36431 -0.00111 -0.00161 -0.01133 -0.01295 3.35137 R2 3.19784 -0.00209 -0.00395 -0.02302 -0.02698 3.17086 R3 2.54351 0.00215 0.00208 0.01295 0.01503 2.55854 R4 2.57779 0.00354 0.00232 0.01759 0.01991 2.59770 R5 1.82840 -0.00055 -0.00115 -0.00579 -0.00694 1.82146 R6 2.67221 -0.00175 -0.00068 -0.00781 -0.00849 2.66373 R7 2.56989 -0.00015 0.00019 0.00049 0.00066 2.57056 R8 2.49456 -0.00061 0.00175 0.00562 0.00737 2.50193 R9 2.55708 -0.00155 0.00050 -0.00176 -0.00124 2.55584 R10 2.49381 0.00022 0.00015 0.00105 0.00119 2.49499 R11 2.54511 0.00010 -0.00140 -0.00527 -0.00665 2.53846 R12 2.71805 0.00020 0.00105 0.00472 0.00577 2.72383 R13 2.52903 0.00200 0.00062 0.00695 0.00757 2.53660 R14 2.53673 -0.00154 -0.00135 -0.00874 -0.01008 2.52665 R15 2.19775 0.00003 0.00023 0.00094 0.00117 2.19892 R16 2.04410 -0.00022 0.00009 -0.00044 -0.00035 2.04376 R17 2.04052 -0.00015 -0.00027 -0.00157 -0.00183 2.03869 R18 2.92509 0.00039 0.00052 0.00382 0.00434 2.92942 R19 2.05593 -0.00036 -0.00037 -0.00276 -0.00313 2.05280 R20 2.06446 0.00008 -0.00077 -0.00271 -0.00348 2.06098 R21 2.96540 -0.00116 0.00060 -0.00335 -0.00275 2.96265 R22 2.78257 -0.00004 0.00005 0.00006 0.00011 2.78269 R23 2.63870 0.00067 -0.00048 -0.00025 -0.00080 2.63790 R24 2.64026 -0.00143 0.00063 -0.00146 -0.00073 2.63953 R25 2.62472 -0.00011 -0.00025 -0.00151 -0.00192 2.62280 R26 2.04777 -0.00023 -0.00011 -0.00125 -0.00136 2.04642 R27 2.65037 -0.00171 0.00030 -0.00368 -0.00347 2.64691 R28 2.60115 0.00337 0.00287 0.01989 0.02284 2.62400 R29 2.05946 0.00019 0.00022 0.00155 0.00177 2.06123 R30 2.57987 0.00198 0.00119 0.00969 0.01104 2.59091 R31 2.61711 -0.00096 -0.00117 -0.00713 -0.00831 2.60881 R32 2.04967 0.00042 0.00005 0.00171 0.00176 2.05143 R33 2.64315 0.00233 0.00225 0.01505 0.01730 2.66045 R34 2.04469 0.00014 -0.00010 0.00011 0.00000 2.04470 R35 2.77717 -0.00011 -0.00006 -0.00065 -0.00071 2.77646 R36 2.64992 -0.00010 0.00030 0.00090 0.00120 2.65112 R37 2.65189 -0.00042 0.00050 0.00074 0.00124 2.65313 R38 2.61931 0.00051 -0.00022 0.00053 0.00031 2.61962 R39 2.05059 -0.00009 -0.00053 -0.00239 -0.00292 2.04767 R40 2.65043 -0.00041 0.00038 0.00033 0.00071 2.65114 R41 2.05032 -0.00007 -0.00034 -0.00157 -0.00191 2.04841 R42 2.65068 -0.00006 0.00034 0.00116 0.00150 2.65219 R43 2.70085 0.00026 -0.00043 -0.00087 -0.00129 2.69956 R44 2.61785 0.00039 -0.00046 -0.00076 -0.00122 2.61663 R45 2.05075 -0.00010 -0.00028 -0.00148 -0.00177 2.04898 R46 2.04953 0.00004 -0.00030 -0.00104 -0.00134 2.04819 A1 1.54745 0.00061 -0.00041 0.00106 0.00061 1.54807 A2 1.90035 0.00036 0.00396 0.01811 0.02207 1.92242 A3 1.79117 -0.00158 0.00151 -0.00228 -0.00077 1.79039 A4 1.78957 -0.00172 0.00193 -0.00211 -0.00013 1.78943 A5 1.91332 0.00107 -0.00036 0.00398 0.00356 1.91688 A6 2.10963 -0.00041 0.00224 0.00737 0.00949 2.11912 A7 2.24947 -0.00063 -0.00143 -0.00799 -0.00958 2.23990 A8 1.95324 0.00018 -0.00153 -0.00441 -0.00593 1.94731 A9 2.00588 0.00191 -0.00244 0.00141 -0.00104 2.00484 A10 2.15295 -0.00090 0.00125 -0.00017 0.00108 2.15404 A11 2.12431 -0.00101 0.00118 -0.00127 -0.00009 2.12422 A12 1.92469 0.00032 -0.00063 -0.00096 -0.00156 1.92312 A13 2.22064 -0.00032 0.00122 0.00274 0.00394 2.22458 A14 2.13785 -0.00001 -0.00059 -0.00179 -0.00240 2.13545 A15 1.93262 -0.00012 -0.00094 -0.00462 -0.00557 1.92705 A16 1.88396 -0.00013 0.00153 0.00283 0.00437 1.88833 A17 1.91586 -0.00002 -0.00095 -0.00367 -0.00464 1.91121 A18 1.93147 0.00011 0.00161 0.00677 0.00838 1.93984 A19 1.88524 0.00016 -0.00055 0.00054 -0.00005 1.88520 A20 1.91485 -0.00001 -0.00072 -0.00195 -0.00266 1.91219 A21 1.82560 -0.00046 -0.00049 -0.00128 -0.00187 1.82374 A22 1.94904 0.00080 0.00131 0.01853 0.01980 1.96884 A23 1.96257 0.00042 0.00176 0.00898 0.01070 1.97327 A24 1.90391 0.00083 0.00100 0.00965 0.01036 1.91428 A25 1.95576 -0.00039 -0.00335 -0.02184 -0.02519 1.93058 A26 1.86771 -0.00112 -0.00022 -0.01329 -0.01357 1.85414 A27 2.07935 0.00215 -0.00122 0.00726 0.00584 2.08519 A28 2.12206 -0.00131 0.00265 0.00452 0.00696 2.12902 A29 2.07636 -0.00081 -0.00120 -0.00863 -0.00996 2.06639 A30 2.07931 -0.00035 -0.00132 -0.00842 -0.01004 2.06927 A31 2.12771 0.00062 -0.00014 0.00456 0.00441 2.13212 A32 2.07395 -0.00027 0.00182 0.00508 0.00690 2.08085 A33 2.06876 -0.00029 -0.00121 -0.00600 -0.00716 2.06161 A34 2.09390 -0.00032 0.00049 0.00044 0.00098 2.09488 A35 2.11966 0.00061 0.00097 0.00599 0.00669 2.12635 A36 2.05592 0.00199 0.00369 0.02604 0.02973 2.08565 A37 2.07387 -0.00114 -0.00193 -0.01474 -0.01676 2.05711 A38 2.15212 -0.00086 -0.00146 -0.01073 -0.01228 2.13984 A39 2.12407 -0.00487 -0.00821 -0.05554 -0.06330 2.06077 A40 2.06780 -0.00246 -0.00209 -0.02034 -0.02282 2.04499 A41 2.10812 -0.00096 -0.00397 -0.01996 -0.02432 2.08380 A42 2.10577 0.00345 0.00616 0.04224 0.04847 2.15424 A43 2.22581 -0.00045 0.00009 -0.00225 -0.00218 2.22363 A44 2.04990 -0.00033 0.00012 -0.00267 -0.00258 2.04732 A45 2.00747 0.00078 -0.00019 0.00490 0.00468 2.01216 A46 1.97118 -0.00040 0.00146 0.00391 0.00533 1.97651 A47 2.19335 -0.00019 0.00009 -0.00081 -0.00073 2.19262 A48 2.11702 0.00058 -0.00167 -0.00364 -0.00533 2.11170 A49 1.95013 0.00019 0.00091 0.00429 0.00516 1.95529 A50 2.09968 0.00001 -0.00122 -0.00401 -0.00526 2.09441 A51 2.23309 -0.00020 0.00028 0.00010 0.00035 2.23344 A52 2.00264 -0.00058 -0.00043 -0.00467 -0.00509 1.99756 A53 2.09285 0.00071 0.00094 0.00723 0.00816 2.10102 A54 2.18763 -0.00013 -0.00049 -0.00261 -0.00311 2.18452 A55 2.12020 0.00014 -0.00121 -0.00397 -0.00518 2.11502 A56 2.08097 -0.00024 0.00021 -0.00045 -0.00024 2.08073 A57 2.08201 0.00011 0.00100 0.00442 0.00542 2.08743 A58 2.10453 -0.00008 -0.00065 -0.00291 -0.00357 2.10097 A59 2.10617 0.00010 0.00102 0.00461 0.00563 2.11180 A60 2.07240 -0.00002 -0.00036 -0.00167 -0.00203 2.07037 A61 2.08791 -0.00005 -0.00066 -0.00279 -0.00345 2.08446 A62 2.10151 0.00003 -0.00071 -0.00262 -0.00333 2.09818 A63 2.09376 0.00002 0.00137 0.00541 0.00678 2.10054 A64 2.09930 0.00010 0.00156 0.00656 0.00812 2.10742 A65 2.09091 0.00007 -0.00056 -0.00182 -0.00238 2.08853 A66 2.09297 -0.00017 -0.00099 -0.00474 -0.00574 2.08724 A67 2.08742 -0.00006 -0.00114 -0.00476 -0.00591 2.08151 A68 2.09328 0.00003 0.00140 0.00557 0.00697 2.10025 A69 2.10249 0.00003 -0.00026 -0.00081 -0.00106 2.10143 A70 2.10518 -0.00002 -0.00009 -0.00051 -0.00060 2.10457 A71 2.07824 0.00008 0.00122 0.00535 0.00657 2.08481 A72 2.09977 -0.00006 -0.00113 -0.00485 -0.00598 2.09380 A73 3.14531 -0.00032 0.00130 -0.01754 -0.01624 3.12907 A74 3.14191 -0.00005 0.00024 -0.00230 -0.00206 3.13985 D1 -0.01396 0.00026 -0.00230 0.01187 0.00959 -0.00438 D2 3.06669 0.00024 -0.00480 0.00183 -0.00300 3.06369 D3 0.00809 -0.00029 0.00299 -0.01171 -0.00873 -0.00064 D4 3.12558 -0.00003 0.00223 0.00396 0.00615 3.13173 D5 -2.89700 -0.00065 -0.00003 -0.01656 -0.01660 -2.91360 D6 -0.84019 0.00046 0.00152 0.00351 0.00492 -0.83527 D7 1.25976 -0.00012 0.00337 0.00586 0.00935 1.26911 D8 0.00178 0.00012 -0.00074 0.00367 0.00297 0.00474 D9 3.13371 0.00008 -0.00098 -0.00041 -0.00139 3.13231 D10 -0.01131 -0.00009 0.00074 -0.00096 -0.00024 -0.01154 D11 3.13335 -0.00004 0.00149 0.00393 0.00538 3.13872 D12 -0.01481 0.00004 0.00008 0.00376 0.00388 -0.01093 D13 -3.01263 -0.00007 -0.00263 -0.01777 -0.02064 -3.03327 D14 0.00809 -0.00010 0.00041 -0.00470 -0.00433 0.00377 D15 -3.12401 -0.00005 0.00065 -0.00070 -0.00006 -3.12407 D16 0.01724 0.00006 -0.00058 -0.00179 -0.00237 0.01486 D17 -3.12724 0.00001 -0.00128 -0.00640 -0.00764 -3.13488 D18 3.00018 0.00022 0.00285 0.02375 0.02647 3.02665 D19 -0.14430 0.00017 0.00215 0.01914 0.02121 -0.12310 D20 1.73570 0.00016 0.00646 0.03366 0.04011 1.77582 D21 -0.38099 0.00018 0.00407 0.02634 0.03042 -0.35058 D22 -2.46751 0.00027 0.00457 0.02912 0.03372 -2.43379 D23 -1.23163 -0.00013 0.00296 0.00609 0.00904 -1.22260 D24 2.93486 -0.00011 0.00058 -0.00123 -0.00066 2.93420 D25 0.84834 -0.00002 0.00108 0.00155 0.00264 0.85098 D26 0.01600 -0.00015 0.00091 -0.00859 -0.00767 0.00833 D27 -3.06766 -0.00010 0.00324 0.00086 0.00411 -3.06356 D28 -0.00990 -0.00009 0.00146 -0.00050 0.00096 -0.00894 D29 -3.14073 0.00005 -0.00018 0.00368 0.00351 -3.13723 D30 1.19961 0.00045 -0.00255 0.01014 0.00755 1.20715 D31 -0.88779 -0.00065 -0.00431 -0.01561 -0.01993 -0.90773 D32 -2.95269 0.00045 -0.00262 0.00798 0.00543 -2.94726 D33 -2.99517 0.00028 -0.00020 0.01508 0.01483 -2.98034 D34 1.20061 -0.00081 -0.00196 -0.01067 -0.01266 1.18796 D35 -0.86428 0.00028 -0.00028 0.01292 0.01271 -0.85157 D36 -0.89874 0.00044 -0.00047 0.01706 0.01654 -0.88220 D37 -2.98614 -0.00065 -0.00222 -0.00869 -0.01094 -2.99708 D38 1.23215 0.00044 -0.00054 0.01490 0.01443 1.24658 D39 -0.05578 -0.00053 0.01224 -0.15640 -0.14419 -0.19997 D40 -3.08449 -0.00080 0.00999 -0.18842 -0.17862 3.02007 D41 1.95343 -0.00014 0.01298 -0.14161 -0.12844 1.82499 D42 -1.07528 -0.00041 0.01074 -0.17363 -0.16287 -1.23816 D43 -2.21044 -0.00079 0.00939 -0.17024 -0.16075 -2.37120 D44 1.04403 -0.00107 0.00715 -0.20226 -0.19519 0.84884 D45 0.14079 -0.00045 0.00116 -0.01067 -0.00954 0.13125 D46 -3.00338 -0.00041 -0.00219 -0.01908 -0.02130 -3.02468 D47 -1.90986 0.00011 0.00286 -0.00030 0.00273 -1.90713 D48 1.22915 0.00015 -0.00050 -0.00871 -0.00902 1.22013 D49 2.28708 0.00004 0.00375 0.00906 0.01265 2.29973 D50 -0.85710 0.00008 0.00039 0.00065 0.00089 -0.85620 D51 -3.06224 0.00002 -0.00322 -0.01940 -0.02265 -3.08489 D52 0.00695 0.00003 0.00197 0.00065 0.00259 0.00954 D53 -0.03054 0.00025 -0.00076 0.01260 0.01161 -0.01893 D54 3.03865 0.00026 0.00442 0.03266 0.03685 3.07550 D55 0.02850 -0.00041 0.00041 -0.01923 -0.01896 0.00954 D56 3.11198 0.00027 0.00208 0.01787 0.01979 3.13176 D57 -3.00040 -0.00087 -0.00183 -0.05220 -0.05402 -3.05442 D58 0.08307 -0.00019 -0.00016 -0.01509 -0.01527 0.06780 D59 3.12698 0.00013 -0.00367 -0.00808 -0.01179 3.11518 D60 -0.05915 0.00004 0.00157 0.00317 0.00461 -0.05454 D61 0.05554 0.00008 -0.00860 -0.02752 -0.03620 0.01934 D62 -3.13059 -0.00001 -0.00335 -0.01626 -0.01980 3.13280 D63 -3.09093 -0.00023 0.00450 -0.00095 0.00346 -3.08748 D64 0.10296 -0.00018 -0.00051 -0.01254 -0.01308 0.08988 D65 0.09582 -0.00014 -0.00076 -0.01221 -0.01305 0.08278 D66 -2.99346 -0.00009 -0.00577 -0.02380 -0.02959 -3.02305 D67 -0.04286 0.00012 -0.00038 0.00865 0.00827 -0.03459 D68 3.04390 0.00006 0.00486 0.02075 0.02556 3.06947 D69 3.03621 0.00066 0.00265 0.04282 0.04535 3.08156 D70 -0.04591 0.00001 0.00085 0.00480 0.00566 -0.04025 D71 0.07685 0.00006 0.00048 0.00447 0.00492 0.08177 D72 -3.13042 -0.00000 -0.00212 -0.00610 -0.00822 -3.13863 D73 -3.06222 0.00002 0.00377 0.01272 0.01648 -3.04573 D74 0.01370 -0.00004 0.00117 0.00215 0.00335 0.01705 D75 -0.00096 0.00029 -0.00323 0.00983 0.00659 0.00563 D76 3.12920 0.00016 -0.00148 0.00546 0.00398 3.13319 D77 -3.11616 0.00000 -0.00238 -0.00726 -0.00967 -3.12583 D78 0.01400 -0.00013 -0.00063 -0.01163 -0.01227 0.00173 D79 -2.97210 -0.00008 0.00085 -0.00279 -0.00193 -2.97404 D80 0.16805 -0.00008 0.00094 -0.00267 -0.00173 0.16632 D81 0.18147 0.00007 -0.00097 0.00187 0.00090 0.18237 D82 -2.96156 0.00007 -0.00089 0.00199 0.00110 -2.96046 D83 -3.13703 -0.00002 -0.00042 -0.00262 -0.00303 -3.14006 D84 0.01814 -0.00003 -0.00101 -0.00505 -0.00607 0.01207 D85 0.00600 -0.00002 -0.00050 -0.00273 -0.00323 0.00278 D86 -3.12201 -0.00002 -0.00109 -0.00517 -0.00627 -3.12828 D87 3.13753 0.00001 0.00047 0.00229 0.00275 3.14028 D88 -0.00190 0.00002 0.00084 0.00418 0.00503 0.00313 D89 -0.00547 0.00001 0.00055 0.00240 0.00294 -0.00253 D90 3.13829 0.00002 0.00092 0.00429 0.00522 -3.13968 D91 -0.00219 0.00001 0.00011 0.00101 0.00112 -0.00107 D92 -3.13935 0.00001 -0.00015 -0.00006 -0.00021 -3.13956 D93 3.12609 0.00002 0.00070 0.00345 0.00414 3.13023 D94 -0.01107 0.00002 0.00044 0.00237 0.00281 -0.00826 D95 -0.00223 0.00000 0.00025 0.00108 0.00132 -0.00091 D96 3.14092 0.00001 -0.00009 0.00009 0.00000 3.14092 D97 3.13495 0.00001 0.00050 0.00213 0.00263 3.13758 D98 -0.00508 0.00001 0.00017 0.00114 0.00131 -0.00378 D99 0.00276 -0.00001 -0.00021 -0.00140 -0.00161 0.00115 D100 -3.14108 -0.00001 -0.00048 -0.00201 -0.00248 3.13962 D101 -3.14039 -0.00002 0.00013 -0.00041 -0.00028 -3.14068 D102 -0.00105 -0.00001 -0.00014 -0.00102 -0.00116 -0.00221 D103 0.00113 0.00001 -0.00020 -0.00035 -0.00055 0.00058 D104 3.14053 -0.00000 -0.00058 -0.00226 -0.00282 3.13770 D105 -3.13820 -0.00000 0.00008 0.00025 0.00032 -3.13788 D106 0.00119 -0.00001 -0.00030 -0.00166 -0.00195 -0.00076 Item Value Threshold Converged? Maximum Force 0.004866 0.000002 NO RMS Force 0.000815 0.000001 NO Maximum Displacement 0.679605 0.000006 NO RMS Displacement 0.104311 0.000004 NO Predicted change in Energy=-1.197686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171999 5.325746 7.763876 2 9 0 0.114579 7.491389 1.096526 3 9 0 2.693601 10.117564 5.113536 4 8 0 2.662978 5.874873 5.057795 5 1 0 1.720250 5.678552 5.015605 6 7 0 4.850963 6.152048 1.571522 7 7 0 4.855937 8.165794 2.595687 8 7 0 4.672656 7.174307 3.497130 9 7 0 1.856887 7.720677 8.759412 10 7 0 -0.023465 9.165747 15.977933 11 6 0 4.960111 7.503219 1.458447 12 6 0 4.661324 5.985785 2.871245 13 6 0 4.377229 7.460090 4.878667 14 6 0 2.865074 7.266181 5.159488 15 6 0 2.025514 8.080131 4.115207 16 6 0 1.386255 7.406514 3.073014 17 6 0 0.704998 8.151558 2.120578 18 6 0 0.590406 9.544316 2.215503 19 6 0 1.253663 10.217157 3.233083 20 6 0 1.968769 9.475576 4.137770 21 6 0 2.510258 7.805345 6.483031 22 6 0 2.161518 7.092737 7.612815 23 6 0 1.768814 5.500078 9.383305 24 6 0 1.642154 6.852514 9.753332 25 6 0 1.288618 7.332863 11.096069 26 6 0 1.254534 6.460264 12.194055 27 6 0 0.916955 6.931096 13.453433 28 6 0 0.610341 8.289672 13.622128 29 6 0 0.643111 9.173330 12.532257 30 6 0 0.981537 8.690520 11.279400 31 6 0 0.260999 8.780051 14.917593 32 1 0 5.132492 8.010299 0.518863 33 1 0 4.521886 5.056006 3.400336 34 1 0 1.441778 6.330713 2.962206 35 1 0 -0.052340 10.053163 1.495989 36 1 0 2.532579 8.883965 6.603617 37 1 0 1.630261 4.624450 10.003642 38 1 0 1.499346 5.410813 12.080646 39 1 0 0.893260 6.254960 14.300350 40 1 0 0.403143 10.221723 12.669873 41 1 0 1.006882 9.362154 10.429104 42 1 0 4.686977 8.480075 5.087771 43 1 0 4.930167 6.771988 5.519160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.305925 0.000000 3 F 5.500717 5.448350 0.000000 4 O 2.804545 4.979871 4.243168 0.000000 5 H 2.807408 4.606923 4.545529 0.963877 0.000000 6 N 6.797416 4.944976 5.738064 4.125312 4.678383 7 N 6.479164 5.018244 3.850281 4.014893 4.677062 8 N 5.279733 5.161347 3.897716 2.857098 3.641394 9 N 2.612676 7.861808 4.442699 4.214112 4.266736 10 N 9.329330 14.975940 11.239374 11.717348 11.635020 11 C 7.230034 4.859044 5.033045 4.569862 5.145822 12 C 5.529035 5.107774 5.096215 2.964235 3.652751 13 C 4.212231 5.698750 3.154668 2.341721 3.201901 14 C 3.320915 4.911579 2.856904 1.409583 1.962624 15 C 4.573934 3.620874 2.365192 2.481531 2.582922 16 C 5.191452 2.351780 3.636300 2.813414 2.621271 17 C 6.479515 1.353920 4.096037 4.200503 3.940518 18 C 7.147182 2.386007 3.626381 5.083207 4.905227 19 C 6.730329 3.645847 2.370537 4.916419 4.898370 20 C 5.514620 4.077276 1.374645 3.780666 3.905093 21 C 2.811297 5.903582 2.693602 2.404443 2.701981 22 C 1.773467 6.841849 3.959683 2.874506 2.990006 23 C 1.677945 8.681735 6.356677 4.432836 4.371615 24 C 2.563140 8.813735 5.770079 4.903665 4.881633 25 C 3.989034 10.069476 6.746795 6.362024 6.316256 26 C 4.664264 11.203475 8.098180 7.297438 7.235890 27 C 6.043455 12.395599 9.102963 8.640078 8.568027 28 C 6.748537 12.560802 8.948593 9.131943 9.062124 29 C 6.314971 11.570834 7.754580 8.415894 8.359052 30 C 5.009771 10.289822 6.556333 7.033028 6.989476 31 C 8.170667 13.881785 10.189506 10.555812 10.478457 32 H 8.274149 5.077638 5.612465 5.591104 6.107465 33 H 4.963387 5.537417 5.647748 2.621689 3.293300 34 H 4.959760 2.566980 4.531613 2.467917 2.172397 35 H 8.159814 2.598100 4.542134 6.125155 5.887869 36 H 3.759939 6.173657 1.941144 3.385441 3.668288 37 H 2.408703 9.479100 7.430891 5.204947 5.098994 38 H 4.369691 11.264868 8.492372 7.133710 7.073562 39 H 6.724887 13.284429 10.127117 9.418131 9.339307 40 H 7.153198 11.894551 7.896536 9.052386 8.997944 41 H 4.975291 9.559967 5.627694 6.614737 6.586637 42 H 4.841120 6.149338 2.579841 3.299174 4.081079 43 H 3.838991 6.577775 4.044705 2.481496 3.428227 6 7 8 9 10 6 N 0.000000 7 N 2.259228 0.000000 8 N 2.187412 1.352493 0.000000 9 N 7.942974 6.869057 5.993220 0.000000 10 N 15.504422 14.279110 13.482946 7.598092 0.000000 11 C 1.360280 1.320292 2.084956 7.936081 15.440709 12 C 1.323965 2.205957 1.343296 6.748721 14.277419 13 C 3.587842 2.437043 1.441387 4.634674 12.061055 14 C 4.249535 3.368370 2.457484 3.765960 11.357409 15 C 4.262745 3.213654 2.865291 4.661146 12.087230 16 C 3.978990 3.583719 3.321780 5.714482 13.100349 17 C 4.635572 4.178065 4.311870 6.751787 13.913501 18 C 5.484025 4.498846 4.891245 6.910310 13.781315 19 C 5.676836 4.194132 4.584558 6.093981 12.851759 20 C 5.092986 3.525520 3.607945 4.944872 12.010597 21 C 5.686406 4.554512 3.740292 2.369804 9.920867 22 C 6.679463 5.795077 4.821963 1.342309 8.890822 23 C 8.423102 7.918847 6.773655 2.308259 7.754902 24 C 8.816412 7.955186 6.958991 1.337047 6.846239 25 C 10.237266 9.256135 8.319899 2.435835 5.377139 26 C 11.219068 10.392671 9.371762 3.707862 4.823966 27 C 12.540460 11.615968 10.643891 4.851880 3.500165 28 C 12.952583 11.816211 10.966405 5.052093 2.592109 29 C 12.123195 10.839671 10.092911 4.221115 3.509567 30 C 10.754496 9.523297 8.745684 2.838516 4.828259 31 C 14.355896 13.165110 12.347798 6.449211 1.163616 32 H 2.154169 2.100918 3.127363 8.872435 16.337129 33 H 2.157350 3.229525 2.125865 6.551518 13.990930 34 H 3.686254 3.893371 3.381770 5.975944 13.401250 35 H 6.266321 5.372399 5.883703 7.864029 14.509136 36 H 6.177399 4.687992 4.141633 2.541112 9.720625 37 H 9.154623 8.821786 7.621853 3.344561 7.684421 38 H 11.055516 10.431734 9.319686 4.061268 5.622040 39 H 13.330306 12.504129 11.482099 5.811962 3.482434 40 H 12.630073 11.204617 10.566679 4.864187 3.498620 41 H 10.175386 8.809593 8.141059 2.490949 5.647096 42 H 4.220262 2.517500 2.058003 4.697557 11.885034 43 H 3.996804 3.239584 2.077686 4.565555 11.817549 11 12 13 14 15 11 C 0.000000 12 C 2.094726 0.000000 13 C 3.469801 2.506798 0.000000 14 C 4.259469 3.178363 1.550185 0.000000 15 C 4.000382 3.589042 2.549094 1.567768 0.000000 16 C 3.922834 3.575648 3.494163 2.561245 1.395915 17 C 4.354853 4.572373 4.644402 3.832075 2.393201 18 C 4.881960 5.446606 5.077053 4.362461 2.795040 19 C 4.924688 5.444961 4.479512 3.875041 2.437371 20 C 4.474046 4.586130 3.226731 2.593973 1.396781 21 C 5.598170 4.580708 2.485712 1.472534 2.432504 22 C 6.773246 5.473286 3.538344 2.558101 3.636853 23 C 8.774983 7.142090 5.562125 4.707604 5.871578 24 C 8.957532 7.565034 5.622467 4.771798 5.782945 25 C 10.314680 8.990968 6.943470 6.142690 7.059310 26 C 11.404926 9.937109 8.016593 7.261437 8.275636 27 C 12.670995 11.264840 9.261746 8.526252 9.473734 28 C 12.941953 11.717503 9.556451 8.817462 9.613957 29 C 12.002292 10.938082 8.686556 7.932972 8.599584 30 C 10.662544 9.568359 7.349425 6.559708 7.265543 31 C 14.312951 13.125749 10.930035 10.212424 10.967905 32 H 1.081509 3.139164 4.458817 5.218266 4.753091 33 H 3.154652 1.078828 2.825953 3.274831 3.986006 34 H 4.001841 3.239248 3.683095 2.780094 2.174999 35 H 5.623903 6.376012 6.147163 5.449752 3.882092 36 H 5.854242 5.182819 2.899242 2.193920 2.663728 37 H 9.612262 7.868397 6.469316 5.654143 6.838978 38 H 11.366009 9.754064 8.021860 7.294520 8.417263 39 H 13.528189 12.037243 10.117237 9.405635 10.409149 40 H 12.403721 11.492972 9.171851 8.438140 8.966650 41 H 9.977793 9.048539 6.766419 5.967816 6.522767 42 H 3.768401 3.336935 1.086295 2.190436 2.861681 43 H 4.126135 2.775221 1.090622 2.153648 3.481283 16 17 18 19 20 16 C 0.000000 17 C 1.387926 0.000000 18 C 2.436986 1.400684 0.000000 19 C 2.818318 2.409440 1.388559 0.000000 20 C 2.398759 2.723822 2.366373 1.371050 0.000000 21 C 3.612570 4.733902 4.992159 4.237692 2.929698 22 C 4.616197 5.779898 6.132667 5.456029 4.217939 23 C 6.603077 7.804438 8.313958 7.767976 6.584847 24 C 6.708133 7.799020 8.072846 7.347475 6.206583 25 C 8.023986 9.031628 9.178370 8.375375 7.312438 26 C 9.170939 10.229243 10.465369 9.716649 8.631684 27 C 10.401892 11.400353 11.542384 10.740909 9.714024 28 C 10.614416 11.502769 11.475436 10.585902 9.654261 29 C 9.651485 10.461879 10.323557 9.377472 8.503889 30 C 8.316082 9.178832 9.112419 8.194381 7.252159 31 C 11.976929 12.820130 12.729324 11.814331 10.936398 32 H 4.574116 4.710430 5.085503 5.223268 5.025203 33 H 3.932456 5.078274 6.083198 6.111198 5.157017 34 H 1.082917 2.136974 3.407292 3.900411 3.398504 35 H 3.400194 2.140040 1.090756 2.179457 3.376017 36 H 3.995257 4.896337 4.843929 3.843635 2.597747 37 H 7.472150 8.685580 9.270463 8.789805 7.619479 38 H 9.226756 10.360773 10.734666 10.071776 8.934872 39 H 11.296999 12.327992 12.528173 11.760667 10.714809 40 H 10.049458 10.754735 10.477967 9.475041 8.706589 41 H 7.621057 8.401683 8.226170 7.250838 6.365451 42 H 4.013296 4.976778 5.115117 4.271413 3.046667 43 H 4.352651 5.595144 6.118291 5.532814 4.241168 21 22 23 24 25 21 C 0.000000 22 C 1.380521 0.000000 23 C 3.778304 2.413590 0.000000 24 C 3.515161 2.215685 1.407851 0.000000 25 C 4.795389 3.598982 2.554065 1.469240 0.000000 26 C 6.000156 4.712792 3.014425 2.502246 1.402913 27 C 7.203431 5.973934 4.397661 3.771318 2.420065 28 C 7.403443 6.320653 5.204952 4.254133 2.785053 29 C 6.476940 5.552958 4.967483 3.755889 2.422113 30 C 5.111328 4.170025 3.793930 2.478622 1.403973 31 C 8.783567 7.734260 6.607577 5.682656 4.213597 32 H 6.518391 7.745499 9.807847 9.939735 11.274376 33 H 4.594401 5.240667 6.600949 7.202837 8.652306 34 H 3.963887 4.767270 6.482856 6.814089 8.196797 35 H 6.040711 7.147086 9.287462 9.016606 10.067757 36 H 1.085570 2.089177 4.445300 3.852318 4.912787 37 H 4.825680 3.477173 1.082007 2.242111 2.940343 38 H 6.171630 4.819632 2.712237 2.741402 2.169810 39 H 8.131965 6.858096 5.051116 4.646858 3.403763 40 H 6.968201 6.201312 5.912742 4.625250 3.406822 41 H 4.500587 3.796699 4.073066 2.675543 2.154585 42 H 2.672100 3.831252 5.987292 5.804081 6.997469 43 H 2.802291 3.485927 5.152040 5.361504 6.684113 26 27 28 29 30 26 C 0.000000 27 C 1.386245 0.000000 28 C 2.408550 1.402925 0.000000 29 C 2.801597 2.439501 1.403476 0.000000 30 C 2.425935 2.797528 2.405586 1.384662 0.000000 31 C 3.712975 2.447994 1.428544 2.447551 3.709938 32 H 12.399648 13.646924 13.864468 12.877454 11.553453 33 H 9.485622 10.843258 11.412354 10.741938 9.371414 34 H 9.234656 10.521489 10.870269 10.015199 8.657726 35 H 11.360698 12.396262 12.271606 11.093105 9.931808 36 H 6.225811 7.303692 7.301211 6.229172 4.930121 37 H 2.882584 4.210757 5.250479 5.297232 4.310606 38 H 1.083579 2.129551 3.384425 3.885051 3.415641 39 H 2.146893 1.083970 2.163350 3.421346 3.881480 40 H 3.885852 3.421432 2.163919 1.084275 2.147682 41 H 3.405488 3.881326 3.391588 2.142717 1.083853 42 H 8.146199 9.305735 9.459940 8.500225 7.218783 43 H 7.626380 8.892911 9.307113 8.563225 7.242431 31 32 33 34 35 31 C 0.000000 32 H 15.219966 0.000000 33 H 12.832415 4.171759 0.000000 34 H 12.260700 4.734163 3.362128 0.000000 35 H 13.485490 5.657787 7.037163 4.270693 0.000000 36 H 8.619342 6.674359 5.373233 4.579172 5.842662 37 H 6.579575 10.662581 7.221592 7.247667 10.231434 38 H 4.575318 12.394833 9.198337 9.164904 11.661651 39 H 2.675225 14.525209 11.550529 11.351657 13.389256 40 H 2.674111 13.225134 11.383013 10.509877 11.184434 41 H 4.587125 10.819475 8.961124 8.070522 9.022194 42 H 10.784463 4.614553 3.820857 4.434986 6.151148 43 H 10.684754 5.155320 2.756937 4.347597 7.195651 36 37 38 39 40 36 H 0.000000 37 H 5.524293 0.000000 38 H 6.567206 2.224736 0.000000 39 H 8.296911 4.654399 2.450921 0.000000 40 H 6.566852 6.320132 4.969277 4.316698 0.000000 41 H 4.146175 4.797443 4.310824 4.965291 2.474754 42 H 2.665023 6.955224 8.275364 10.208577 8.881038 43 H 3.374155 5.967569 7.528374 9.678493 9.139328 41 42 43 41 H 0.000000 42 H 6.546067 0.000000 43 H 6.797696 1.778427 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3418891 0.0582894 0.0549730 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.7492108005 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.7046180224 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.026595 0.001352 0.000146 Rot= 0.999999 -0.000366 0.000037 -0.001373 Ang= -0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 314. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2070 312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3256 335. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.58870100 A.U. after 15 cycles NFock= 15 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 0.000005162 -0.000323281 -0.001886400 2 9 -0.000219647 0.001582114 0.002018538 3 9 0.004849018 0.005531900 -0.002663251 4 8 0.003038403 0.000427948 -0.000421223 5 1 -0.003771638 0.001089347 -0.001105879 6 7 -0.000461215 -0.001096916 0.001363263 7 7 -0.000880244 0.002410160 0.001995559 8 7 0.000315462 0.002713451 0.000116734 9 7 -0.000631581 -0.002171157 0.001729697 10 7 0.000361587 0.000001985 -0.001560100 11 6 -0.000316602 -0.003012036 0.003424606 12 6 0.001566627 -0.000023574 -0.004902747 13 6 -0.001107404 -0.000504968 -0.003414045 14 6 -0.002233203 0.003862192 -0.001089065 15 6 0.001384190 0.000260707 0.001736711 16 6 -0.000026655 -0.000817243 0.000346888 17 6 0.000508147 0.001598211 -0.001688504 18 6 0.000959810 -0.002059763 -0.000878218 19 6 -0.001419008 -0.001530913 -0.000992114 20 6 -0.001827531 -0.003008322 -0.001581055 21 6 -0.000274819 -0.003471866 0.006729416 22 6 0.002184279 0.001736063 -0.003511946 23 6 -0.000432118 -0.000270964 0.002814624 24 6 -0.000355061 0.000419551 0.000485390 25 6 0.000092973 -0.000696989 -0.000334794 26 6 -0.000452987 0.002085208 -0.000358229 27 6 -0.000120704 0.001507199 -0.001100806 28 6 -0.000191799 0.000714219 0.000444976 29 6 0.000392671 -0.002434647 0.000307889 30 6 0.000306017 -0.001073720 -0.000427065 31 6 -0.000600513 -0.000293698 0.002961174 32 1 -0.000181276 -0.000043158 0.000091947 33 1 -0.000291463 -0.000723949 -0.000435533 34 1 0.000662636 -0.000730552 0.000295305 35 1 -0.000056533 0.000088166 -0.000074985 36 1 -0.000971173 -0.002876568 0.000236682 37 1 -0.000332683 0.000228979 0.000715467 38 1 0.000383721 -0.000718468 -0.000446274 39 1 -0.000193750 0.000253399 0.000868147 40 1 -0.000159283 0.000272094 0.000635756 41 1 0.000327983 -0.000231067 -0.000893341 42 1 -0.000586057 0.001940591 -0.000483359 43 1 0.000756263 -0.000609665 0.000930161 ------------------------------------------------------------------- Cartesian Forces: Max 0.006729416 RMS 0.001722520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013234936 RMS 0.002247680 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= 1.88D-03 DEPred=-1.20D-03 R=-1.57D+00 Trust test=-1.57D+00 RLast= 4.43D-01 DXMaxT set to 2.40D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00780 0.01139 0.01166 0.01214 Eigenvalues --- 0.01420 0.01488 0.01541 0.01585 0.01690 Eigenvalues --- 0.01705 0.01714 0.01792 0.01829 0.01931 Eigenvalues --- 0.02021 0.02060 0.02065 0.02087 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02185 Eigenvalues --- 0.02196 0.02200 0.02206 0.02243 0.02254 Eigenvalues --- 0.02271 0.02317 0.02439 0.02457 0.02518 Eigenvalues --- 0.02552 0.03005 0.04577 0.05516 0.06424 Eigenvalues --- 0.06760 0.07297 0.09157 0.11129 0.12624 Eigenvalues --- 0.15991 0.15994 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16128 Eigenvalues --- 0.16306 0.17052 0.19382 0.22001 0.22020 Eigenvalues --- 0.22075 0.22977 0.23453 0.23520 0.23660 Eigenvalues --- 0.23794 0.24062 0.24521 0.24849 0.24957 Eigenvalues --- 0.24981 0.24990 0.24998 0.24999 0.25000 Eigenvalues --- 0.26040 0.27089 0.27684 0.27932 0.33600 Eigenvalues --- 0.34226 0.34400 0.34892 0.34993 0.35254 Eigenvalues --- 0.35299 0.35314 0.35379 0.35467 0.35530 Eigenvalues --- 0.35733 0.35770 0.35827 0.35946 0.37528 Eigenvalues --- 0.40117 0.41005 0.41521 0.42200 0.42349 Eigenvalues --- 0.43070 0.43617 0.44356 0.45318 0.45459 Eigenvalues --- 0.46368 0.46510 0.46663 0.47037 0.47530 Eigenvalues --- 0.48166 0.48371 0.51500 0.51825 0.52255 Eigenvalues --- 0.53668 0.53876 0.54094 0.55541 0.56789 Eigenvalues --- 0.59626 0.63138 1.26225 RFO step: Lambda=-8.04160190D-04 EMin= 2.30172909D-03 Quartic linear search produced a step of -0.72210. Iteration 1 RMS(Cart)= 0.09490750 RMS(Int)= 0.00451730 Iteration 2 RMS(Cart)= 0.00755597 RMS(Int)= 0.00005285 Iteration 3 RMS(Cart)= 0.00004387 RMS(Int)= 0.00004836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35137 0.00117 0.00935 -0.00787 0.00149 3.35286 R2 3.17086 0.00323 0.01948 -0.01383 0.00565 3.17650 R3 2.55854 -0.00220 -0.01086 0.00850 -0.00236 2.55618 R4 2.59770 0.00325 -0.01438 0.01619 0.00181 2.59951 R5 1.82146 0.00352 0.00501 -0.00182 0.00319 1.82466 R6 2.66373 -0.00128 0.00613 -0.00832 -0.00219 2.66153 R7 2.57056 -0.00074 -0.00048 -0.00047 -0.00093 2.56963 R8 2.50193 -0.00392 -0.00532 -0.00010 -0.00542 2.49651 R9 2.55584 -0.00237 0.00090 -0.00474 -0.00386 2.55198 R10 2.49499 0.00022 -0.00086 0.00090 0.00005 2.49504 R11 2.53846 0.00287 0.00480 -0.00074 0.00404 2.54251 R12 2.72383 -0.00168 -0.00417 0.00149 -0.00268 2.72115 R13 2.53660 0.00165 -0.00547 0.00741 0.00195 2.53854 R14 2.52665 0.00035 0.00728 -0.00643 0.00084 2.52749 R15 2.19892 -0.00151 -0.00084 0.00012 -0.00073 2.19819 R16 2.04376 -0.00013 0.00025 -0.00091 -0.00066 2.04310 R17 2.03869 0.00045 0.00132 -0.00078 0.00055 2.03923 R18 2.92942 -0.00078 -0.00313 0.00234 -0.00079 2.92863 R19 2.05280 0.00156 0.00226 -0.00102 0.00124 2.05404 R20 2.06098 0.00132 0.00251 0.00005 0.00256 2.06354 R21 2.96265 0.00021 0.00199 -0.00561 -0.00362 2.95903 R22 2.78269 0.00414 -0.00008 0.00315 0.00307 2.78576 R23 2.63790 0.00083 0.00058 0.00165 0.00229 2.64018 R24 2.63953 0.00285 0.00053 -0.00161 -0.00113 2.63840 R25 2.62280 -0.00005 0.00138 -0.00140 0.00008 2.62288 R26 2.04642 0.00073 0.00098 -0.00062 0.00036 2.04678 R27 2.64691 -0.00402 0.00250 -0.00813 -0.00559 2.64132 R28 2.62400 -0.00155 -0.01650 0.01478 -0.00177 2.62223 R29 2.06123 0.00012 -0.00128 0.00132 0.00004 2.06127 R30 2.59091 0.00106 -0.00797 0.00906 0.00100 2.59191 R31 2.60881 0.00073 0.00600 -0.00477 0.00122 2.61003 R32 2.05143 -0.00285 -0.00127 -0.00030 -0.00157 2.04986 R33 2.66045 -0.00075 -0.01249 0.01119 -0.00131 2.65914 R34 2.04470 0.00027 -0.00000 0.00065 0.00065 2.04534 R35 2.77646 -0.00014 0.00051 -0.00071 -0.00020 2.77626 R36 2.65112 -0.00085 -0.00087 -0.00031 -0.00118 2.64994 R37 2.65313 -0.00151 -0.00089 -0.00149 -0.00239 2.65074 R38 2.61962 0.00104 -0.00023 0.00188 0.00165 2.62127 R39 2.04767 0.00083 0.00211 -0.00069 0.00142 2.04908 R40 2.65114 -0.00135 -0.00051 -0.00157 -0.00208 2.64907 R41 2.04841 0.00052 0.00138 -0.00048 0.00090 2.04930 R42 2.65219 -0.00073 -0.00108 -0.00005 -0.00113 2.65105 R43 2.69956 0.00123 0.00093 0.00104 0.00198 2.70153 R44 2.61663 0.00141 0.00088 0.00125 0.00213 2.61876 R45 2.04898 0.00038 0.00128 -0.00066 0.00061 2.04959 R46 2.04819 0.00057 0.00097 0.00007 0.00104 2.04923 A1 1.54807 0.00129 -0.00044 0.00395 0.00348 1.55155 A2 1.92242 -0.00323 -0.01594 0.00492 -0.01102 1.91140 A3 1.79039 -0.00148 0.00056 -0.00933 -0.00877 1.78163 A4 1.78943 -0.00260 0.00010 -0.01107 -0.01099 1.77844 A5 1.91688 0.00072 -0.00257 0.00688 0.00434 1.92122 A6 2.11912 -0.00273 -0.00685 -0.00087 -0.00763 2.11149 A7 2.23990 0.00199 0.00691 -0.00352 0.00351 2.24341 A8 1.94731 0.00242 0.00428 0.00179 0.00604 1.95335 A9 2.00484 0.00291 0.00075 0.01224 0.01301 2.01785 A10 2.15404 -0.00145 -0.00078 -0.00555 -0.00634 2.14770 A11 2.12422 -0.00146 0.00006 -0.00671 -0.00665 2.11757 A12 1.92312 0.00045 0.00113 0.00129 0.00239 1.92551 A13 2.22458 -0.00095 -0.00284 -0.00181 -0.00464 2.21994 A14 2.13545 0.00051 0.00174 0.00051 0.00227 2.13772 A15 1.92705 0.00108 0.00402 -0.00175 0.00225 1.92930 A16 1.88833 -0.00069 -0.00315 -0.00470 -0.00787 1.88046 A17 1.91121 0.00012 0.00335 0.00130 0.00464 1.91585 A18 1.93984 -0.00137 -0.00605 -0.00115 -0.00722 1.93263 A19 1.88520 0.00040 0.00003 0.00537 0.00540 1.89060 A20 1.91219 0.00048 0.00192 0.00100 0.00295 1.91514 A21 1.82374 0.00501 0.00135 0.00158 0.00299 1.82673 A22 1.96884 -0.00407 -0.01430 0.00654 -0.00771 1.96113 A23 1.97327 -0.00521 -0.00773 -0.00476 -0.01244 1.96083 A24 1.91428 -0.00562 -0.00748 0.00212 -0.00524 1.90904 A25 1.93058 -0.00041 0.01819 -0.01241 0.00576 1.93633 A26 1.85414 0.00974 0.00980 0.00636 0.01620 1.87034 A27 2.08519 -0.01112 -0.00422 -0.00108 -0.00523 2.07996 A28 2.12902 0.01323 -0.00503 0.01132 0.00637 2.13539 A29 2.06639 -0.00221 0.00719 -0.00967 -0.00235 2.06404 A30 2.06927 0.00193 0.00725 -0.00423 0.00325 2.07252 A31 2.13212 -0.00162 -0.00318 0.00390 0.00071 2.13283 A32 2.08085 -0.00029 -0.00499 0.00105 -0.00396 2.07689 A33 2.06161 0.00074 0.00517 -0.00245 0.00262 2.06422 A34 2.09488 -0.00105 -0.00071 -0.00159 -0.00239 2.09249 A35 2.12635 0.00029 -0.00483 0.00387 -0.00084 2.12551 A36 2.08565 -0.00068 -0.02147 0.01939 -0.00207 2.08358 A37 2.05711 0.00038 0.01210 -0.01128 0.00086 2.05798 A38 2.13984 0.00030 0.00887 -0.00790 0.00100 2.14084 A39 2.06077 0.00266 0.04571 -0.03994 0.00554 2.06631 A40 2.04499 0.00658 0.01647 -0.01251 0.00402 2.04900 A41 2.08380 -0.00462 0.01756 -0.01896 -0.00134 2.08246 A42 2.15424 -0.00204 -0.03500 0.03134 -0.00382 2.15042 A43 2.22363 -0.00249 0.00157 -0.00613 -0.00455 2.21908 A44 2.04732 0.00205 0.00186 -0.00062 0.00125 2.04856 A45 2.01216 0.00044 -0.00338 0.00675 0.00337 2.01553 A46 1.97651 -0.00267 -0.00385 -0.00242 -0.00627 1.97024 A47 2.19262 0.00082 0.00053 -0.00027 0.00027 2.19288 A48 2.11170 0.00188 0.00385 0.00267 0.00653 2.11823 A49 1.95529 -0.00091 -0.00373 0.00130 -0.00245 1.95284 A50 2.09441 0.00124 0.00380 0.00049 0.00432 2.09874 A51 2.23344 -0.00033 -0.00025 -0.00160 -0.00182 2.23161 A52 1.99756 -0.00014 0.00367 -0.00461 -0.00098 1.99658 A53 2.10102 -0.00008 -0.00590 0.00595 0.00006 2.10108 A54 2.18452 0.00022 0.00224 -0.00147 0.00078 2.18530 A55 2.11502 0.00145 0.00374 0.00034 0.00408 2.11910 A56 2.08073 -0.00055 0.00018 -0.00174 -0.00157 2.07916 A57 2.08743 -0.00090 -0.00391 0.00140 -0.00251 2.08492 A58 2.10097 0.00065 0.00258 -0.00089 0.00169 2.10265 A59 2.11180 -0.00073 -0.00407 0.00158 -0.00249 2.10931 A60 2.07037 0.00008 0.00147 -0.00068 0.00079 2.07116 A61 2.08446 0.00068 0.00249 -0.00069 0.00180 2.08626 A62 2.09818 0.00044 0.00241 -0.00014 0.00226 2.10044 A63 2.10054 -0.00112 -0.00490 0.00084 -0.00406 2.09648 A64 2.10742 -0.00161 -0.00586 0.00156 -0.00430 2.10312 A65 2.08853 0.00035 0.00172 -0.00014 0.00158 2.09011 A66 2.08724 0.00125 0.00414 -0.00142 0.00272 2.08996 A67 2.08151 0.00119 0.00427 -0.00099 0.00328 2.08479 A68 2.10025 -0.00121 -0.00503 0.00090 -0.00413 2.09611 A69 2.10143 0.00002 0.00077 0.00009 0.00086 2.10229 A70 2.10457 -0.00001 0.00043 -0.00038 0.00005 2.10462 A71 2.08481 -0.00081 -0.00475 0.00156 -0.00318 2.08163 A72 2.09380 0.00082 0.00432 -0.00118 0.00313 2.09693 A73 3.12907 0.00117 0.01173 -0.00816 0.00357 3.13264 A74 3.13985 0.00010 0.00149 -0.00211 -0.00063 3.13922 D1 -0.00438 -0.00015 -0.00692 0.02027 0.01333 0.00896 D2 3.06369 0.00035 0.00217 0.02007 0.02222 3.08591 D3 -0.00064 0.00012 0.00630 -0.02237 -0.01610 -0.01674 D4 3.13173 -0.00005 -0.00444 -0.00175 -0.00618 3.12555 D5 -2.91360 0.00250 0.01198 -0.00471 0.00729 -2.90631 D6 -0.83527 -0.00331 -0.00355 0.00230 -0.00122 -0.83649 D7 1.26911 0.00262 -0.00675 0.01200 0.00520 1.27431 D8 0.00474 -0.00009 -0.00214 0.00545 0.00330 0.00804 D9 3.13231 0.00015 0.00100 0.00369 0.00470 3.13701 D10 -0.01154 0.00007 0.00017 -0.00237 -0.00218 -0.01372 D11 3.13872 -0.00023 -0.00388 -0.00097 -0.00481 3.13392 D12 -0.01093 -0.00004 -0.00280 0.00417 0.00134 -0.00959 D13 -3.03327 -0.00015 0.01490 -0.01591 -0.00084 -3.03411 D14 0.00377 0.00010 0.00312 -0.00606 -0.00291 0.00085 D15 -3.12407 -0.00014 0.00004 -0.00434 -0.00429 -3.12836 D16 0.01486 0.00001 0.00171 -0.00101 0.00071 0.01557 D17 -3.13488 0.00028 0.00551 -0.00235 0.00315 -3.13173 D18 3.02665 -0.00029 -0.01911 0.02115 0.00213 3.02878 D19 -0.12310 -0.00002 -0.01531 0.01982 0.00458 -0.11852 D20 1.77582 -0.00121 -0.02897 0.01530 -0.01367 1.76214 D21 -0.35058 0.00026 -0.02196 0.02081 -0.00117 -0.35174 D22 -2.43379 0.00002 -0.02435 0.02163 -0.00272 -2.43651 D23 -1.22260 -0.00115 -0.00652 -0.00962 -0.01613 -1.23873 D24 2.93420 0.00032 0.00048 -0.00410 -0.00362 2.93057 D25 0.85098 0.00008 -0.00190 -0.00328 -0.00518 0.84580 D26 0.00833 0.00015 0.00554 -0.01196 -0.00645 0.00189 D27 -3.06356 -0.00028 -0.00297 -0.01165 -0.01464 -3.07819 D28 -0.00894 -0.00007 -0.00069 -0.00542 -0.00613 -0.01507 D29 -3.13723 -0.00005 -0.00253 0.00502 0.00247 -3.13476 D30 1.20715 0.00030 -0.00545 0.02994 0.02452 1.23167 D31 -0.90773 0.00515 0.01439 0.02020 0.03460 -0.87312 D32 -2.94726 -0.00312 -0.00392 0.01850 0.01454 -2.93272 D33 -2.98034 -0.00075 -0.01071 0.02212 0.01146 -2.96889 D34 1.18796 0.00410 0.00914 0.01239 0.02155 1.20951 D35 -0.85157 -0.00417 -0.00918 0.01069 0.00148 -0.85009 D36 -0.88220 -0.00073 -0.01195 0.02608 0.01416 -0.86804 D37 -2.99708 0.00412 0.00790 0.01635 0.02425 -2.97283 D38 1.24658 -0.00415 -0.01042 0.01464 0.00418 1.25076 D39 -0.19997 0.00232 0.10412 0.02784 0.13195 -0.06802 D40 3.02007 0.00395 0.12898 0.01958 0.14868 -3.11444 D41 1.82499 0.00247 0.09275 0.03510 0.12772 1.95271 D42 -1.23816 0.00410 0.11761 0.02684 0.14446 -1.09370 D43 -2.37120 0.00459 0.11608 0.02513 0.14115 -2.23004 D44 0.84884 0.00621 0.14095 0.01687 0.15789 1.00673 D45 0.13125 0.00157 0.00689 -0.01049 -0.00356 0.12769 D46 -3.02468 0.00170 0.01538 -0.01021 0.00520 -3.01949 D47 -1.90713 -0.00115 -0.00197 -0.00117 -0.00321 -1.91033 D48 1.22013 -0.00102 0.00652 -0.00089 0.00555 1.22567 D49 2.29973 0.00004 -0.00914 -0.00075 -0.00983 2.28989 D50 -0.85620 0.00016 -0.00065 -0.00047 -0.00108 -0.85728 D51 -3.08489 -0.00016 0.01636 -0.00825 0.00808 -3.07681 D52 0.00954 0.00040 -0.00187 0.00981 0.00793 0.01746 D53 -0.01893 -0.00101 -0.00838 0.00064 -0.00756 -0.02649 D54 3.07550 -0.00045 -0.02661 0.01871 -0.00772 3.06778 D55 0.00954 0.00324 0.01369 0.01072 0.02449 0.03403 D56 3.13176 -0.00133 -0.01429 0.00284 -0.01138 3.12038 D57 -3.05442 0.00524 0.03901 0.00218 0.04121 -3.01321 D58 0.06780 0.00067 0.01103 -0.00570 0.00534 0.07314 D59 3.11518 0.00110 0.00852 0.01455 0.02313 3.13831 D60 -0.05454 0.00038 -0.00333 0.00728 0.00404 -0.05050 D61 0.01934 0.00060 0.02614 -0.00305 0.02316 0.04249 D62 3.13280 -0.00012 0.01430 -0.01032 0.00407 3.13687 D63 -3.08748 -0.00028 -0.00250 -0.01523 -0.01764 -3.10512 D64 0.08988 -0.00055 0.00945 -0.02143 -0.01194 0.07795 D65 0.08278 0.00041 0.00942 -0.00781 0.00167 0.08444 D66 -3.02305 0.00015 0.02137 -0.01401 0.00737 -3.01568 D67 -0.03459 -0.00065 -0.00597 0.00199 -0.00396 -0.03854 D68 3.06947 -0.00037 -0.01846 0.00846 -0.00995 3.05952 D69 3.08156 -0.00450 -0.03275 -0.00352 -0.03616 3.04540 D70 -0.04025 0.00005 -0.00409 0.00444 0.00031 -0.03994 D71 0.08177 -0.00028 -0.00355 0.00027 -0.00328 0.07849 D72 -3.13863 0.00008 0.00593 -0.00016 0.00579 -3.13285 D73 -3.04573 -0.00041 -0.01190 0.00004 -0.01187 -3.05760 D74 0.01705 -0.00006 -0.00242 -0.00038 -0.00281 0.01424 D75 0.00563 -0.00007 -0.00476 0.02128 0.01651 0.02214 D76 3.13319 -0.00009 -0.00288 0.01032 0.00743 3.14061 D77 -3.12583 0.00011 0.00698 -0.00138 0.00561 -3.12022 D78 0.00173 0.00008 0.00886 -0.01234 -0.00347 -0.00174 D79 -2.97404 -0.00000 0.00140 -0.00618 -0.00479 -2.97882 D80 0.16632 -0.00005 0.00125 -0.00694 -0.00569 0.16063 D81 0.18237 0.00003 -0.00065 0.00546 0.00481 0.18718 D82 -2.96046 -0.00002 -0.00080 0.00470 0.00390 -2.95655 D83 -3.14006 -0.00001 0.00219 -0.00240 -0.00022 -3.14028 D84 0.01207 0.00005 0.00438 -0.00318 0.00120 0.01327 D85 0.00278 0.00004 0.00233 -0.00164 0.00069 0.00346 D86 -3.12828 0.00009 0.00452 -0.00242 0.00211 -3.12617 D87 3.14028 0.00000 -0.00199 0.00176 -0.00022 3.14006 D88 0.00313 -0.00003 -0.00363 0.00271 -0.00093 0.00221 D89 -0.00253 -0.00004 -0.00212 0.00102 -0.00111 -0.00364 D90 -3.13968 -0.00008 -0.00377 0.00196 -0.00181 -3.14149 D91 -0.00107 -0.00001 -0.00081 0.00090 0.00010 -0.00097 D92 -3.13956 0.00002 0.00016 0.00060 0.00076 -3.13881 D93 3.13023 -0.00007 -0.00299 0.00168 -0.00131 3.12892 D94 -0.00826 -0.00004 -0.00203 0.00138 -0.00065 -0.00891 D95 -0.00091 -0.00002 -0.00096 0.00047 -0.00049 -0.00140 D96 3.14092 0.00002 -0.00000 0.00064 0.00064 3.14156 D97 3.13758 -0.00004 -0.00190 0.00076 -0.00113 3.13645 D98 -0.00378 -0.00001 -0.00095 0.00094 -0.00001 -0.00378 D99 0.00115 0.00001 0.00116 -0.00108 0.00008 0.00123 D100 3.13962 0.00004 0.00179 -0.00071 0.00108 3.14070 D101 -3.14068 -0.00003 0.00020 -0.00125 -0.00105 3.14146 D102 -0.00221 0.00000 0.00084 -0.00088 -0.00004 -0.00225 D103 0.00058 0.00002 0.00040 0.00033 0.00072 0.00130 D104 3.13770 0.00005 0.00204 -0.00061 0.00142 3.13912 D105 -3.13788 -0.00001 -0.00023 -0.00004 -0.00028 -3.13816 D106 -0.00076 0.00002 0.00141 -0.00099 0.00042 -0.00034 Item Value Threshold Converged? Maximum Force 0.013235 0.000002 NO RMS Force 0.002248 0.000001 NO Maximum Displacement 0.580188 0.000006 NO RMS Displacement 0.097270 0.000004 NO Predicted change in Energy=-9.080029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187997 5.339724 7.761601 2 9 0 -0.125761 7.396888 1.297172 3 9 0 3.000624 10.134754 4.820129 4 8 0 2.678340 5.899072 5.083937 5 1 0 1.730897 5.717190 5.044080 6 7 0 4.852259 6.213687 1.550416 7 7 0 4.845770 8.219840 2.608665 8 7 0 4.680766 7.210970 3.491092 9 7 0 1.877577 7.722911 8.776713 10 7 0 -0.066814 9.140454 15.986451 11 6 0 4.943663 7.567698 1.464824 12 6 0 4.675534 6.029910 2.846677 13 6 0 4.397517 7.477785 4.877486 14 6 0 2.887337 7.289239 5.170015 15 6 0 2.049989 8.084246 4.112325 16 6 0 1.285285 7.379187 3.179544 17 6 0 0.608599 8.089413 2.197644 18 6 0 0.625335 9.486416 2.155957 19 6 0 1.416446 10.184950 3.056898 20 6 0 2.123280 9.473340 3.992432 21 6 0 2.536329 7.827736 6.496652 22 6 0 2.186924 7.108544 7.622843 23 6 0 1.753763 5.498685 9.377680 24 6 0 1.645064 6.848142 9.761397 25 6 0 1.281570 7.320266 11.104277 26 6 0 1.221639 6.442569 12.196280 27 6 0 0.874666 6.909199 13.455631 28 6 0 0.583919 8.269052 13.632774 29 6 0 0.643346 9.157013 12.548313 30 6 0 0.991365 8.679328 11.294872 31 6 0 0.225751 8.755043 14.928635 32 1 0 5.098341 8.090450 0.531165 33 1 0 4.547257 5.089814 3.360737 34 1 0 1.238114 6.297137 3.171577 35 1 0 -0.022598 9.983496 1.432842 36 1 0 2.554709 8.905480 6.618272 37 1 0 1.594337 4.619464 9.988444 38 1 0 1.455332 5.390400 12.077553 39 1 0 0.831467 6.229098 14.299204 40 1 0 0.416291 10.207720 12.692582 41 1 0 1.038548 9.355325 10.448271 42 1 0 4.705695 8.498652 5.088015 43 1 0 4.958531 6.785714 5.508926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167583 0.000000 3 F 5.683743 5.448066 0.000000 4 O 2.779063 4.944292 4.256109 0.000000 5 H 2.781428 4.506427 4.601873 0.965566 0.000000 6 N 6.814758 5.122966 5.430869 4.160610 4.711167 7 N 6.473915 5.207052 3.458617 4.026250 4.679416 8 N 5.287033 5.286828 3.624601 2.875403 3.653064 9 N 2.608907 7.750045 4.767890 4.195737 4.239928 10 N 9.336909 14.792512 11.622588 11.700736 11.605429 11 C 7.225439 5.075071 4.650081 4.584102 5.153380 12 C 5.551637 5.227048 4.852791 3.001872 3.687446 13 C 4.215615 5.769336 3.002347 2.343188 3.199737 14 C 3.317530 4.908081 2.869183 1.408423 1.955647 15 C 4.568223 3.623732 2.368392 2.472618 2.563775 16 C 5.096033 2.352592 3.636902 2.785329 2.537183 17 C 6.404132 1.352674 4.096661 4.172782 3.871588 18 C 7.145644 2.380711 3.627693 5.065268 4.875509 19 C 6.797480 3.639826 2.370891 4.906120 4.899863 20 C 5.594426 4.078513 1.375603 3.778209 3.920279 21 C 2.812763 5.857213 2.889400 2.394927 2.685721 22 C 1.774255 6.741348 4.204196 2.854883 2.965442 23 C 1.680934 8.510605 6.619597 4.410372 4.339166 24 C 2.563061 8.664874 6.087322 4.883341 4.851752 25 C 3.989691 9.907863 7.096971 6.341549 6.284722 26 C 4.670813 11.023465 8.438283 7.280301 7.206906 27 C 6.050625 12.209292 9.460221 8.623157 8.538630 28 C 6.754606 12.386743 9.326522 9.115153 9.032897 29 C 6.314289 11.413927 8.138646 8.394777 8.326383 30 C 5.006884 10.141333 6.933808 7.010807 6.956549 31 C 8.178092 13.703465 10.572862 10.539917 10.449807 32 H 8.265337 5.325320 5.193728 5.602346 6.110519 33 H 4.999617 5.605175 5.474789 2.667802 3.340528 34 H 4.784061 2.565736 4.533373 2.426897 2.021248 35 H 8.155032 2.592218 4.542737 6.108034 5.858084 36 H 3.762486 6.146127 2.223347 3.377567 3.649924 37 H 2.414546 9.284989 7.688143 5.183304 5.066595 38 H 4.377991 11.078920 8.807215 7.117946 7.046452 39 H 6.735830 13.089418 10.479134 9.404307 9.312806 40 H 7.151986 11.749467 8.286110 9.031766 8.966194 41 H 4.966335 9.430467 6.011093 6.588678 6.551386 42 H 4.844141 6.239178 2.378206 3.296666 4.072823 43 H 3.852440 6.630418 3.940040 2.483148 3.431538 6 7 8 9 10 6 N 0.000000 7 N 2.268167 0.000000 8 N 2.188654 1.350452 0.000000 9 N 7.959011 6.863084 6.004810 0.000000 10 N 15.529402 14.280972 13.505422 7.600684 0.000000 11 C 1.359789 1.320320 2.074158 7.930240 15.442024 12 C 1.321097 2.209393 1.345437 6.772012 14.311499 13 C 3.588053 2.428811 1.439968 4.649103 12.087341 14 C 4.256669 3.355889 2.457905 3.770405 11.364386 15 C 4.232621 3.177384 2.840692 4.681539 12.107489 16 C 4.090936 3.702655 3.413891 5.638906 12.997965 17 C 4.684646 4.259057 4.362020 6.710349 13.845290 18 C 5.379993 4.429587 4.838054 6.965090 13.852124 19 C 5.463079 3.977793 4.437214 6.244242 13.056200 20 C 4.902663 3.301215 3.451143 5.100364 12.196877 21 C 5.695080 4.539131 3.743315 2.375631 9.927530 22 C 6.691722 5.783288 4.827122 1.343339 8.897074 23 C 8.448548 7.923683 6.793466 2.307309 7.762270 24 C 8.837920 7.955353 6.975948 1.337492 6.851023 25 C 10.259171 9.256790 8.338289 2.436165 5.382086 26 C 11.250254 10.402662 9.398739 3.709847 4.827431 27 C 12.571361 11.625150 10.670965 4.853888 3.502847 28 C 12.977928 11.819339 10.988968 5.055012 2.592796 29 C 12.138033 10.832140 10.105498 4.219589 3.510754 30 C 10.767558 9.514082 8.755955 2.835706 4.831489 31 C 14.381927 13.168625 12.371286 6.452904 1.163232 32 H 2.149806 2.096793 3.115930 8.859880 16.329335 33 H 2.152528 3.232921 2.129347 6.587351 14.039444 34 H 3.961965 4.126601 3.576175 5.818875 13.191220 35 H 6.163564 5.309807 5.834803 7.915387 14.578073 36 H 6.181234 4.668620 4.143759 2.552615 9.730898 37 H 9.184547 8.831515 7.645752 3.343636 7.692520 38 H 11.092228 10.447997 9.351215 4.063797 5.626661 39 H 13.367819 12.519839 11.515054 5.815817 3.482772 40 H 12.640331 11.191842 10.575144 4.862475 3.496001 41 H 10.177726 8.788839 8.140415 2.482509 5.651498 42 H 4.213923 2.498906 2.051562 4.712380 11.914893 43 H 4.001039 3.237429 2.080782 4.587924 11.856535 11 12 13 14 15 11 C 0.000000 12 C 2.084755 0.000000 13 C 3.457257 2.509546 0.000000 14 C 4.246700 3.190840 1.549764 0.000000 15 C 3.955937 3.565900 2.542471 1.565853 0.000000 16 C 4.044692 3.664033 3.546649 2.556685 1.397125 17 C 4.427414 4.604645 4.680977 3.829871 2.396588 18 C 4.775678 5.369231 5.066625 4.362200 2.796980 19 C 4.671828 5.284904 4.419284 3.874781 2.434802 20 C 4.239673 4.436661 3.152414 2.596301 1.396183 21 C 5.584100 4.596814 2.491624 1.474161 2.446904 22 C 6.762517 5.492576 3.544016 2.557263 3.646160 23 C 8.778928 7.174465 5.581937 4.711212 5.873401 24 C 8.957212 7.593853 5.641368 4.776881 5.796890 25 C 10.314611 9.020640 6.964687 6.147756 7.075417 26 C 11.414181 9.975708 8.045037 7.270474 8.290452 27 C 12.679504 11.303523 9.290766 8.535027 9.489967 28 C 12.944430 11.751381 9.582521 8.825194 9.634442 29 C 11.994264 10.961708 8.703746 7.934944 8.619476 30 C 10.652992 9.589813 7.363995 6.560558 7.284490 31 C 14.315820 13.160571 10.957218 10.220728 10.989558 32 H 1.081162 3.128288 4.444887 5.200904 4.702892 33 H 3.145081 1.079117 2.832906 3.296406 3.970875 34 H 4.272987 3.463066 3.779667 2.774519 2.176672 35 H 5.522757 6.300969 6.138532 5.449147 3.883606 36 H 5.835649 5.195357 2.909397 2.195524 2.684947 37 H 9.620924 7.904933 6.492281 5.658339 6.836747 38 H 11.381525 9.797334 8.053235 7.305499 8.429430 39 H 13.543387 12.082090 10.151094 9.417674 10.425875 40 H 12.390697 11.512475 9.185773 8.438756 8.988822 41 H 9.957302 9.059265 6.770633 5.962106 6.540861 42 H 3.748442 3.334544 1.086952 2.185367 2.859455 43 H 4.119040 2.781887 1.091978 2.158297 3.477973 16 17 18 19 20 16 C 0.000000 17 C 1.387967 0.000000 18 C 2.433861 1.397725 0.000000 19 C 2.811503 2.404623 1.387625 0.000000 20 C 2.397602 2.725945 2.369948 1.371579 0.000000 21 C 3.573446 4.718696 5.024416 4.317697 3.024854 22 C 4.541928 5.734631 6.162766 5.559295 4.333151 23 C 6.494047 7.718561 8.326382 7.875731 6.703381 24 C 6.613035 7.734686 8.114373 7.492453 6.356202 25 C 7.924952 8.965075 9.230129 8.543120 7.478137 26 C 9.065475 10.151878 10.508505 9.877837 8.792136 27 C 10.295021 11.322807 11.592534 10.915938 9.883622 28 C 10.514456 11.436567 11.541275 10.780209 9.836470 29 C 9.557540 10.405638 10.397591 9.578167 8.688692 30 C 8.224068 9.124366 9.181783 8.385213 7.432181 31 C 11.876731 12.754127 12.799839 12.016677 11.122819 32 H 4.696722 4.789043 4.959481 4.931796 4.769039 33 H 3.989301 5.085607 6.013574 5.987880 5.048762 34 H 1.083107 2.134733 3.402717 3.893590 3.397879 35 H 3.397639 2.137962 1.090779 2.179217 3.378839 36 H 3.970624 4.898496 4.896144 3.951717 2.720961 37 H 7.353414 8.585382 9.272219 8.891153 7.732532 38 H 9.119142 10.276879 10.765887 10.215745 9.082166 39 H 11.188185 12.245742 12.574222 11.932326 10.882253 40 H 9.962612 10.708311 10.563354 9.687478 8.896389 41 H 7.536603 8.358243 8.303638 7.447380 6.547399 42 H 4.073656 5.030697 5.120741 4.217606 2.969711 43 H 4.389872 5.620154 6.108420 5.487588 4.190672 21 22 23 24 25 21 C 0.000000 22 C 1.381169 0.000000 23 C 3.786451 2.420481 0.000000 24 C 3.523140 2.221448 1.407156 0.000000 25 C 4.802306 3.603453 2.553871 1.469134 0.000000 26 C 6.011061 4.721401 3.019699 2.504483 1.402289 27 C 7.213336 5.981903 4.403640 3.774203 2.421449 28 C 7.411538 6.327375 5.210499 4.258236 2.789303 29 C 6.478654 5.553297 4.966820 3.755159 2.422026 30 C 5.112244 4.168995 3.791222 2.476310 1.402710 31 C 8.791872 7.741561 6.614514 5.687801 4.218893 32 H 6.497689 7.728673 9.806338 9.933057 11.267280 33 H 4.623204 5.273708 6.646382 7.244508 8.694943 34 H 3.883841 4.623028 6.278466 6.625326 7.998525 35 H 6.069397 7.173803 9.294592 9.054080 10.115844 36 H 1.084740 2.091270 4.456692 3.865143 4.925243 37 H 4.834560 3.484644 1.082349 2.240788 2.938918 38 H 6.185112 4.830289 2.718475 2.743281 2.168373 39 H 8.145061 6.869096 5.060191 4.651543 3.405995 40 H 6.967670 6.200184 5.912057 4.624770 3.407171 41 H 4.493569 3.788118 4.065879 2.669386 2.151945 42 H 2.672179 3.834314 6.009570 5.825131 7.022011 43 H 2.815755 3.500667 5.185966 5.391333 6.716676 26 27 28 29 30 26 C 0.000000 27 C 1.387118 0.000000 28 C 2.409614 1.401825 0.000000 29 C 2.797598 2.435036 1.402876 0.000000 30 C 2.422530 2.795684 2.408344 1.385790 0.000000 31 C 3.715521 2.449076 1.429590 2.449878 3.714315 32 H 12.402388 13.648318 13.858718 12.860652 11.535658 33 H 9.537112 10.895181 11.459945 10.779340 9.406353 34 H 9.025890 10.308660 10.665508 9.821192 8.468981 35 H 11.399030 12.442018 12.334728 11.166030 9.999430 36 H 6.241569 7.318275 7.313842 6.235540 4.936170 37 H 2.887414 4.216894 5.255624 5.295910 4.307299 38 H 1.084328 2.131436 3.385958 3.881791 3.412462 39 H 2.149440 1.084444 2.160283 3.416679 3.880103 40 H 3.882172 3.416518 2.161133 1.084599 2.149485 41 H 3.401941 3.880026 3.395252 2.146086 1.084404 42 H 8.178848 9.339173 9.489714 8.520104 7.235605 43 H 7.668299 8.935509 9.345289 8.590509 7.266454 31 32 33 34 35 31 C 0.000000 32 H 15.214170 0.000000 33 H 12.881211 4.161007 0.000000 34 H 12.053821 5.008901 3.527582 0.000000 35 H 13.553863 5.533593 6.967673 4.266361 0.000000 36 H 8.631849 6.647346 5.398249 4.518471 5.890103 37 H 6.586466 10.666110 7.271002 7.029307 10.226712 38 H 4.578358 12.404872 9.253823 8.954651 11.687202 39 H 2.672728 14.533745 11.608408 11.135263 13.430123 40 H 2.673296 13.202442 11.416706 10.325580 11.270521 41 H 4.592890 10.790311 8.985475 7.895734 9.099373 42 H 10.815427 4.591914 3.824757 4.532496 6.158068 43 H 10.724196 5.147814 2.767660 4.420793 7.186927 36 37 38 39 40 36 H 0.000000 37 H 5.536272 0.000000 38 H 6.585451 2.231153 0.000000 39 H 8.314403 4.664284 2.455271 0.000000 40 H 6.570076 6.318921 4.966330 4.310805 0.000000 41 H 4.143669 4.790483 4.306843 4.964460 2.480063 42 H 2.670944 6.981608 8.311422 10.247269 8.896592 43 H 3.391522 6.006373 7.574046 9.726843 9.162259 41 42 43 41 H 0.000000 42 H 6.550894 0.000000 43 H 6.809280 1.781923 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3380317 0.0578786 0.0550811 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1629088010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1181659212 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-92500.chk" B after Tr= 0.030434 -0.014667 0.010135 Rot= 0.999999 0.000222 -0.000318 -0.001409 Ang= 0.17 deg. B after Tr= 0.004978 -0.016537 0.010230 Rot= 1.000000 0.000598 -0.000346 -0.000067 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 118. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2865 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 118. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2867 2682. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59095464 A.U. after 13 cycles NFock= 13 Conv=0.65D-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 -0.001130544 -0.000913081 -0.001081783 2 9 0.000778854 0.001064928 0.000871846 3 9 0.000059916 -0.000973671 0.001120902 4 8 0.001376750 -0.000694391 -0.000791597 5 1 -0.001599724 0.000290765 -0.000577917 6 7 -0.000727262 0.001877906 0.001432095 7 7 -0.000537820 -0.002157132 -0.001012546 8 7 -0.000163711 -0.000538859 0.003431785 9 7 -0.000274617 -0.000759366 0.000299213 10 7 0.000216606 0.000131025 -0.000756708 11 6 0.001045498 0.001159704 -0.003152236 12 6 0.000560660 -0.000375661 -0.000152089 13 6 0.000029595 0.000052564 -0.001238280 14 6 0.000474590 0.002386622 -0.001137605 15 6 0.000102149 -0.001085712 0.000667567 16 6 -0.000394996 -0.000014451 0.000774977 17 6 -0.000466662 -0.000600942 -0.000366409 18 6 0.000122561 0.001122595 -0.000213125 19 6 -0.000726469 -0.003047125 -0.000494277 20 6 0.000883018 0.001056981 -0.000069490 21 6 -0.000461294 0.000252006 0.000725071 22 6 0.001080933 0.001524575 0.000239601 23 6 0.001226919 0.000308900 0.002060973 24 6 -0.001050030 -0.000224892 -0.000912797 25 6 0.000158637 -0.000462387 -0.000247410 26 6 -0.000234519 0.000854121 0.000226983 27 6 0.000106098 0.000171178 -0.000846219 28 6 -0.000111137 0.000788256 0.000243067 29 6 0.000283080 -0.001070849 -0.000318444 30 6 -0.000112879 0.000248611 0.000279393 31 6 -0.000310290 -0.000498574 0.001211096 32 1 0.000087271 0.000135396 -0.000389885 33 1 -0.000216818 -0.000329973 0.000198150 34 1 0.000266483 -0.000320257 -0.000380858 35 1 0.000026802 0.000119516 0.000011514 36 1 -0.000146593 0.000257435 -0.000220060 37 1 -0.000109594 0.000161478 0.000279759 38 1 0.000181479 -0.000337444 -0.000163627 39 1 -0.000069095 0.000024443 0.000318968 40 1 -0.000081991 0.000189786 0.000225509 41 1 0.000140615 -0.000110580 -0.000288423 42 1 -0.000196935 0.000585339 -0.000100613 43 1 -0.000085534 -0.000248786 0.000293927 ------------------------------------------------------------------- Cartesian Forces: Max 0.003431785 RMS 0.000869689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003011477 RMS 0.000672555 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= -3.69D-04 DEPred=-9.08D-04 R= 4.07D-01 Trust test= 4.07D-01 RLast= 1.80D-01 DXMaxT set to 2.40D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00868 0.01137 0.01166 0.01206 Eigenvalues --- 0.01412 0.01486 0.01572 0.01578 0.01658 Eigenvalues --- 0.01690 0.01790 0.01793 0.01830 0.01945 Eigenvalues --- 0.02039 0.02064 0.02065 0.02109 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02187 Eigenvalues --- 0.02197 0.02200 0.02221 0.02238 0.02254 Eigenvalues --- 0.02272 0.02317 0.02442 0.02470 0.02517 Eigenvalues --- 0.02561 0.03027 0.04578 0.05504 0.06598 Eigenvalues --- 0.07114 0.07336 0.09214 0.11135 0.12636 Eigenvalues --- 0.15991 0.15993 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16013 0.16119 Eigenvalues --- 0.16323 0.17220 0.19240 0.22003 0.22041 Eigenvalues --- 0.22203 0.22988 0.23455 0.23582 0.23691 Eigenvalues --- 0.23798 0.24110 0.24738 0.24868 0.24950 Eigenvalues --- 0.24975 0.24994 0.24999 0.24999 0.25321 Eigenvalues --- 0.26654 0.27284 0.27923 0.28316 0.34180 Eigenvalues --- 0.34386 0.34890 0.34965 0.35111 0.35258 Eigenvalues --- 0.35301 0.35315 0.35377 0.35529 0.35726 Eigenvalues --- 0.35757 0.35802 0.35896 0.36069 0.38345 Eigenvalues --- 0.40128 0.41012 0.41535 0.42229 0.42330 Eigenvalues --- 0.43527 0.43821 0.44388 0.45326 0.45484 Eigenvalues --- 0.46446 0.46516 0.46652 0.47109 0.48025 Eigenvalues --- 0.48177 0.48731 0.51477 0.51963 0.52078 Eigenvalues --- 0.53741 0.53876 0.54122 0.55539 0.57054 Eigenvalues --- 0.59544 0.63170 1.26257 RFO step: Lambda=-2.36494057D-04 EMin= 2.36189290D-03 Quartic linear search produced a step of -0.31654. Iteration 1 RMS(Cart)= 0.02694484 RMS(Int)= 0.00019508 Iteration 2 RMS(Cart)= 0.00035122 RMS(Int)= 0.00001944 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35286 0.00112 0.00363 -0.00066 0.00297 3.35582 R2 3.17650 0.00150 0.00675 -0.00301 0.00373 3.18024 R3 2.55618 -0.00155 -0.00401 0.00181 -0.00220 2.55398 R4 2.59951 0.00024 -0.00688 0.00677 -0.00011 2.59941 R5 1.82466 0.00154 0.00119 0.00096 0.00215 1.82681 R6 2.66153 0.00052 0.00338 -0.00257 0.00081 2.66234 R7 2.56963 -0.00057 0.00008 -0.00085 -0.00076 2.56887 R8 2.49651 0.00084 -0.00062 0.00084 0.00023 2.49674 R9 2.55198 0.00149 0.00161 -0.00014 0.00147 2.55346 R10 2.49504 0.00024 -0.00039 0.00060 0.00021 2.49525 R11 2.54251 -0.00005 0.00082 -0.00041 0.00040 2.54291 R12 2.72115 -0.00029 -0.00098 0.00020 -0.00078 2.72037 R13 2.53854 -0.00015 -0.00301 0.00272 -0.00028 2.53826 R14 2.52749 -0.00048 0.00292 -0.00316 -0.00023 2.52727 R15 2.19819 -0.00070 -0.00014 -0.00027 -0.00041 2.19778 R16 2.04310 0.00041 0.00032 0.00035 0.00066 2.04376 R17 2.03923 0.00041 0.00041 0.00036 0.00077 2.04000 R18 2.92863 -0.00004 -0.00112 0.00082 -0.00030 2.92833 R19 2.05404 0.00047 0.00060 0.00043 0.00102 2.05507 R20 2.06354 0.00028 0.00029 0.00047 0.00076 2.06430 R21 2.95903 -0.00301 0.00202 -0.00888 -0.00686 2.95217 R22 2.78576 0.00151 -0.00101 0.00387 0.00286 2.78862 R23 2.64018 -0.00013 -0.00047 0.00048 0.00003 2.64021 R24 2.63840 -0.00168 0.00059 -0.00271 -0.00213 2.63627 R25 2.62288 0.00028 0.00058 -0.00009 0.00052 2.62340 R26 2.04678 0.00031 0.00032 0.00030 0.00061 2.04739 R27 2.64132 -0.00008 0.00287 -0.00319 -0.00031 2.64101 R28 2.62223 -0.00121 -0.00667 0.00447 -0.00222 2.62001 R29 2.06127 0.00003 -0.00057 0.00058 0.00001 2.06128 R30 2.59191 -0.00070 -0.00381 0.00270 -0.00115 2.59076 R31 2.61003 0.00063 0.00224 -0.00115 0.00109 2.61113 R32 2.04986 0.00023 -0.00006 0.00018 0.00012 2.04999 R33 2.65914 -0.00073 -0.00506 0.00356 -0.00150 2.65764 R34 2.04534 0.00004 -0.00021 0.00032 0.00011 2.04545 R35 2.77626 -0.00017 0.00029 -0.00056 -0.00027 2.77599 R36 2.64994 -0.00034 -0.00001 -0.00055 -0.00056 2.64938 R37 2.65074 -0.00008 0.00036 -0.00064 -0.00028 2.65046 R38 2.62127 -0.00010 -0.00062 0.00058 -0.00004 2.62123 R39 2.04908 0.00038 0.00048 0.00035 0.00083 2.04991 R40 2.64907 -0.00016 0.00043 -0.00080 -0.00037 2.64870 R41 2.04930 0.00023 0.00032 0.00019 0.00051 2.04981 R42 2.65105 -0.00019 -0.00012 -0.00025 -0.00036 2.65069 R43 2.70153 0.00031 -0.00022 0.00084 0.00062 2.70215 R44 2.61876 0.00007 -0.00029 0.00057 0.00028 2.61904 R45 2.04959 0.00023 0.00037 0.00012 0.00048 2.05008 R46 2.04923 0.00016 0.00010 0.00029 0.00038 2.04961 A1 1.55155 0.00005 -0.00130 0.00210 0.00069 1.55224 A2 1.91140 -0.00102 -0.00350 -0.00172 -0.00522 1.90618 A3 1.78163 0.00205 0.00302 0.00140 0.00442 1.78604 A4 1.77844 0.00237 0.00352 0.00197 0.00548 1.78392 A5 1.92122 -0.00160 -0.00250 -0.00103 -0.00351 1.91771 A6 2.11149 0.00079 -0.00059 0.00137 0.00083 2.11232 A7 2.24341 0.00081 0.00192 0.00025 0.00222 2.24563 A8 1.95335 0.00081 -0.00003 0.00228 0.00218 1.95553 A9 2.01785 -0.00254 -0.00379 -0.00212 -0.00591 2.01194 A10 2.14770 0.00120 0.00166 0.00105 0.00270 2.15040 A11 2.11757 0.00135 0.00213 0.00115 0.00327 2.12084 A12 1.92551 -0.00028 -0.00026 -0.00017 -0.00045 1.92507 A13 2.21994 0.00017 0.00022 -0.00019 0.00003 2.21997 A14 2.13772 0.00011 0.00004 0.00039 0.00043 2.13815 A15 1.92930 0.00016 0.00105 -0.00049 0.00056 1.92986 A16 1.88046 0.00009 0.00111 -0.00089 0.00023 1.88068 A17 1.91585 -0.00002 0.00000 0.00032 0.00032 1.91617 A18 1.93263 -0.00020 -0.00037 -0.00135 -0.00171 1.93092 A19 1.89060 -0.00022 -0.00170 0.00073 -0.00097 1.88963 A20 1.91514 0.00020 -0.00009 0.00170 0.00161 1.91675 A21 1.82673 -0.00007 -0.00036 0.00192 0.00158 1.82831 A22 1.96113 -0.00049 -0.00383 -0.00133 -0.00515 1.95598 A23 1.96083 0.00099 0.00055 0.00451 0.00508 1.96591 A24 1.90904 0.00013 -0.00162 -0.00120 -0.00281 1.90622 A25 1.93633 0.00008 0.00615 -0.00361 0.00253 1.93886 A26 1.87034 -0.00063 -0.00083 -0.00049 -0.00132 1.86902 A27 2.07996 0.00184 -0.00019 0.00326 0.00306 2.08303 A28 2.13539 -0.00270 -0.00422 -0.00130 -0.00552 2.12987 A29 2.06404 0.00086 0.00390 -0.00192 0.00201 2.06605 A30 2.07252 -0.00071 0.00215 -0.00318 -0.00095 2.07157 A31 2.13283 0.00048 -0.00162 0.00248 0.00085 2.13367 A32 2.07689 0.00021 -0.00093 0.00067 -0.00028 2.07661 A33 2.06422 0.00034 0.00144 -0.00044 0.00097 2.06519 A34 2.09249 -0.00047 0.00045 -0.00193 -0.00151 2.09098 A35 2.12551 0.00014 -0.00185 0.00239 0.00060 2.12611 A36 2.08358 -0.00073 -0.00876 0.00598 -0.00278 2.08080 A37 2.05798 0.00048 0.00503 -0.00318 0.00186 2.05984 A38 2.14084 0.00024 0.00357 -0.00274 0.00084 2.14169 A39 2.06631 0.00123 0.01828 -0.01333 0.00486 2.07117 A40 2.04900 -0.00133 0.00595 -0.00765 -0.00168 2.04733 A41 2.08246 0.00213 0.00812 -0.00260 0.00555 2.08801 A42 2.15042 -0.00078 -0.01413 0.01050 -0.00368 2.14674 A43 2.21908 0.00232 0.00213 0.00380 0.00593 2.22501 A44 2.04856 -0.00136 0.00042 -0.00398 -0.00355 2.04501 A45 2.01553 -0.00096 -0.00255 0.00017 -0.00238 2.01316 A46 1.97024 -0.00080 0.00030 -0.00267 -0.00243 1.96781 A47 2.19288 0.00147 0.00015 0.00358 0.00374 2.19663 A48 2.11823 -0.00066 -0.00038 -0.00054 -0.00090 2.11733 A49 1.95284 -0.00041 -0.00086 -0.00034 -0.00131 1.95152 A50 2.09874 0.00055 0.00030 0.00183 0.00211 2.10085 A51 2.23161 -0.00014 0.00047 -0.00148 -0.00103 2.23059 A52 1.99658 0.00036 0.00192 -0.00096 0.00091 1.99748 A53 2.10108 -0.00031 -0.00260 0.00171 -0.00088 2.10020 A54 2.18530 -0.00004 0.00074 -0.00062 0.00013 2.18543 A55 2.11910 0.00029 0.00035 0.00075 0.00110 2.12020 A56 2.07916 -0.00003 0.00057 -0.00072 -0.00015 2.07901 A57 2.08492 -0.00026 -0.00092 -0.00003 -0.00095 2.08397 A58 2.10265 0.00019 0.00060 0.00005 0.00065 2.10330 A59 2.10931 -0.00024 -0.00099 -0.00009 -0.00108 2.10823 A60 2.07116 0.00005 0.00039 0.00003 0.00043 2.07158 A61 2.08626 0.00027 0.00052 0.00034 0.00086 2.08712 A62 2.10044 0.00010 0.00034 0.00045 0.00079 2.10123 A63 2.09648 -0.00037 -0.00086 -0.00080 -0.00166 2.09482 A64 2.10312 -0.00054 -0.00121 -0.00065 -0.00186 2.10126 A65 2.09011 0.00001 0.00025 -0.00003 0.00022 2.09033 A66 2.08996 0.00053 0.00095 0.00069 0.00164 2.09160 A67 2.08479 0.00038 0.00083 0.00058 0.00141 2.08620 A68 2.09611 -0.00040 -0.00090 -0.00085 -0.00175 2.09436 A69 2.10229 0.00001 0.00006 0.00027 0.00034 2.10262 A70 2.10462 -0.00005 0.00017 -0.00029 -0.00011 2.10451 A71 2.08163 -0.00027 -0.00107 -0.00037 -0.00145 2.08018 A72 2.09693 0.00032 0.00090 0.00066 0.00156 2.09849 A73 3.13264 0.00083 0.00401 0.02675 0.03076 3.16340 A74 3.13922 0.00014 0.00085 0.00420 0.00505 3.14427 D1 0.00896 -0.00072 -0.00725 -0.01893 -0.02617 -0.01722 D2 3.08591 -0.00048 -0.00608 -0.01236 -0.01844 3.06747 D3 -0.01674 0.00078 0.00786 0.02016 0.02804 0.01129 D4 3.12555 0.00015 0.00001 0.00617 0.00616 3.13171 D5 -2.90631 0.00056 0.00294 0.01422 0.01718 -2.88913 D6 -0.83649 0.00042 -0.00117 0.01325 0.01208 -0.82441 D7 1.27431 -0.00004 -0.00461 0.01492 0.01030 1.28461 D8 0.00804 -0.00035 -0.00198 -0.00659 -0.00857 -0.00053 D9 3.13701 -0.00006 -0.00105 0.00020 -0.00084 3.13617 D10 -0.01372 0.00025 0.00076 0.00492 0.00569 -0.00803 D11 3.13392 -0.00004 -0.00018 -0.00125 -0.00141 3.13250 D12 -0.00959 -0.00010 -0.00165 -0.00184 -0.00351 -0.01310 D13 -3.03411 -0.00009 0.00680 -0.00669 0.00015 -3.03396 D14 0.00085 0.00029 0.00229 0.00533 0.00762 0.00848 D15 -3.12836 0.00000 0.00138 -0.00133 0.00004 -3.12831 D16 0.01557 -0.00013 0.00053 -0.00214 -0.00160 0.01397 D17 -3.13173 0.00014 0.00142 0.00369 0.00512 -3.12661 D18 3.02878 -0.00016 -0.00905 0.00327 -0.00577 3.02301 D19 -0.11852 0.00011 -0.00816 0.00910 0.00094 -0.11758 D20 1.76214 -0.00005 -0.00837 0.00479 -0.00357 1.75857 D21 -0.35174 0.00005 -0.00926 0.00729 -0.00196 -0.35370 D22 -2.43651 -0.00023 -0.00981 0.00559 -0.00422 -2.44073 D23 -1.23873 0.00013 0.00225 -0.00097 0.00127 -1.23746 D24 2.93057 0.00023 0.00136 0.00153 0.00288 2.93346 D25 0.84580 -0.00005 0.00080 -0.00017 0.00063 0.84643 D26 0.00189 0.00044 0.00447 0.01206 0.01652 0.01840 D27 -3.07819 0.00012 0.00333 0.00564 0.00898 -3.06921 D28 -0.01507 0.00016 0.00164 0.00360 0.00522 -0.00985 D29 -3.13476 -0.00011 -0.00189 -0.00306 -0.00497 -3.13973 D30 1.23167 -0.00077 -0.01015 -0.02717 -0.03731 1.19436 D31 -0.87312 -0.00022 -0.00464 -0.02607 -0.03071 -0.90383 D32 -2.93272 0.00041 -0.00632 -0.02254 -0.02886 -2.96158 D33 -2.96889 -0.00069 -0.00832 -0.02945 -0.03777 -3.00666 D34 1.20951 -0.00014 -0.00281 -0.02835 -0.03116 1.17834 D35 -0.85009 0.00050 -0.00449 -0.02482 -0.02932 -0.87941 D36 -0.86804 -0.00071 -0.00972 -0.02772 -0.03744 -0.90548 D37 -2.97283 -0.00016 -0.00421 -0.02662 -0.03084 -3.00367 D38 1.25076 0.00048 -0.00589 -0.02309 -0.02899 1.22177 D39 -0.06802 0.00006 0.00387 -0.00112 0.00274 -0.06528 D40 -3.11444 0.00005 0.00948 -0.00141 0.00808 -3.10635 D41 1.95271 -0.00024 0.00023 -0.00029 -0.00008 1.95264 D42 -1.09370 -0.00025 0.00583 -0.00058 0.00526 -1.08844 D43 -2.23004 -0.00043 0.00620 -0.00560 0.00060 -2.22944 D44 1.00673 -0.00044 0.01181 -0.00589 0.00594 1.01267 D45 0.12769 0.00046 0.00415 0.00602 0.01017 0.13786 D46 -3.01949 0.00045 0.00510 0.00529 0.01038 -3.00911 D47 -1.91033 -0.00013 0.00015 0.00310 0.00325 -1.90708 D48 1.22567 -0.00015 0.00110 0.00236 0.00346 1.22914 D49 2.28989 0.00005 -0.00089 0.00692 0.00604 2.29593 D50 -0.85728 0.00003 0.00006 0.00619 0.00625 -0.85104 D51 -3.07681 0.00025 0.00461 0.00158 0.00620 -3.07061 D52 0.01746 -0.00008 -0.00333 0.00066 -0.00267 0.01480 D53 -0.02649 0.00006 -0.00128 0.00187 0.00064 -0.02586 D54 3.06778 -0.00027 -0.00922 0.00096 -0.00823 3.05955 D55 0.03403 -0.00047 -0.00175 -0.00778 -0.00951 0.02452 D56 3.12038 -0.00000 -0.00266 -0.00249 -0.00513 3.11526 D57 -3.01321 -0.00053 0.00405 -0.00834 -0.00428 -3.01749 D58 0.07314 -0.00007 0.00314 -0.00305 0.00010 0.07324 D59 3.13831 -0.00013 -0.00359 0.00216 -0.00141 3.13691 D60 -0.05050 -0.00002 -0.00274 0.00251 -0.00020 -0.05070 D61 0.04249 0.00018 0.00413 0.00299 0.00713 0.04963 D62 3.13687 0.00029 0.00498 0.00334 0.00834 -3.13797 D63 -3.10512 0.00003 0.00449 -0.00461 -0.00010 -3.10522 D64 0.07795 0.00009 0.00792 -0.00600 0.00192 0.07987 D65 0.08444 -0.00011 0.00360 -0.00501 -0.00139 0.08305 D66 -3.01568 -0.00004 0.00703 -0.00640 0.00064 -3.01505 D67 -0.03854 0.00012 -0.00136 0.00358 0.00221 -0.03633 D68 3.05952 0.00006 -0.00494 0.00504 0.00011 3.05962 D69 3.04540 0.00035 -0.00291 0.00560 0.00271 3.04811 D70 -0.03994 -0.00001 -0.00189 0.00035 -0.00155 -0.04149 D71 0.07849 -0.00018 -0.00052 -0.00500 -0.00552 0.07297 D72 -3.13285 0.00008 0.00077 0.00203 0.00280 -3.13005 D73 -3.05760 -0.00016 -0.00146 -0.00427 -0.00573 -3.06333 D74 0.01424 0.00010 -0.00017 0.00276 0.00259 0.01683 D75 0.02214 -0.00073 -0.00731 -0.01839 -0.02570 -0.00356 D76 3.14061 -0.00045 -0.00361 -0.01133 -0.01495 3.12567 D77 -3.12022 -0.00004 0.00128 -0.00308 -0.00180 -3.12202 D78 -0.00174 0.00023 0.00498 0.00398 0.00895 0.00720 D79 -2.97882 0.00015 0.00213 0.00320 0.00533 -2.97349 D80 0.16063 0.00012 0.00235 0.00210 0.00445 0.16508 D81 0.18718 -0.00015 -0.00181 -0.00423 -0.00604 0.18115 D82 -2.95655 -0.00018 -0.00158 -0.00533 -0.00692 -2.96347 D83 -3.14028 0.00001 0.00103 -0.00081 0.00022 -3.14006 D84 0.01327 0.00002 0.00154 -0.00062 0.00092 0.01419 D85 0.00346 0.00003 0.00080 0.00030 0.00110 0.00456 D86 -3.12617 0.00005 0.00132 0.00048 0.00180 -3.12437 D87 3.14006 0.00000 -0.00080 0.00085 0.00005 3.14010 D88 0.00221 -0.00002 -0.00130 0.00061 -0.00069 0.00152 D89 -0.00364 -0.00002 -0.00058 -0.00023 -0.00081 -0.00445 D90 -3.14149 -0.00004 -0.00108 -0.00047 -0.00155 3.14015 D91 -0.00097 -0.00002 -0.00038 -0.00022 -0.00061 -0.00158 D92 -3.13881 -0.00000 -0.00017 0.00010 -0.00007 -3.13887 D93 3.12892 -0.00004 -0.00090 -0.00041 -0.00130 3.12762 D94 -0.00891 -0.00002 -0.00068 -0.00008 -0.00076 -0.00968 D95 -0.00140 -0.00000 -0.00026 0.00009 -0.00017 -0.00157 D96 3.14156 0.00001 -0.00020 0.00044 0.00023 -3.14139 D97 3.13645 -0.00002 -0.00047 -0.00023 -0.00071 3.13574 D98 -0.00378 -0.00001 -0.00041 0.00011 -0.00030 -0.00409 D99 0.00123 0.00001 0.00048 -0.00003 0.00046 0.00169 D100 3.14070 0.00001 0.00044 0.00013 0.00057 3.14127 D101 3.14146 0.00000 0.00042 -0.00037 0.00005 3.14151 D102 -0.00225 0.00000 0.00038 -0.00021 0.00017 -0.00209 D103 0.00130 -0.00000 -0.00006 0.00010 0.00004 0.00135 D104 3.13912 0.00002 0.00044 0.00034 0.00078 3.13990 D105 -3.13816 -0.00000 -0.00001 -0.00006 -0.00007 -3.13823 D106 -0.00034 0.00002 0.00049 0.00018 0.00066 0.00032 Item Value Threshold Converged? Maximum Force 0.003011 0.000002 NO RMS Force 0.000673 0.000001 NO Maximum Displacement 0.116924 0.000006 NO RMS Displacement 0.026931 0.000004 NO Predicted change in Energy=-2.193772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182760 5.329257 7.762269 2 9 0 -0.117843 7.438280 1.281633 3 9 0 2.993975 10.132652 4.850657 4 8 0 2.673992 5.905902 5.057734 5 1 0 1.725461 5.728142 5.001095 6 7 0 4.864347 6.170720 1.571949 7 7 0 4.834248 8.193041 2.588604 8 7 0 4.680560 7.201630 3.493761 9 7 0 1.859479 7.711495 8.773572 10 7 0 -0.067144 9.173355 15.973482 11 6 0 4.946055 7.522726 1.456475 12 6 0 4.690568 6.008486 2.871600 13 6 0 4.388703 7.494503 4.872663 14 6 0 2.879791 7.295581 5.164021 15 6 0 2.043575 8.094799 4.114009 16 6 0 1.281895 7.398759 3.172002 17 6 0 0.612313 8.119390 2.192423 18 6 0 0.632818 9.516468 2.161986 19 6 0 1.420169 10.201856 3.074433 20 6 0 2.121855 9.483606 4.007878 21 6 0 2.522059 7.822595 6.495149 22 6 0 2.177394 7.099443 7.620976 23 6 0 1.781030 5.489176 9.388683 24 6 0 1.643797 6.837868 9.762927 25 6 0 1.280902 7.311824 11.105166 26 6 0 1.243840 6.441503 12.203689 27 6 0 0.896645 6.910302 13.462147 28 6 0 0.582907 8.265587 13.633420 29 6 0 0.620381 9.146095 12.542172 30 6 0 0.968503 8.666703 11.289250 31 6 0 0.224703 8.753122 14.929053 32 1 0 5.096456 8.028576 0.512459 33 1 0 4.568809 5.076392 3.402397 34 1 0 1.237906 6.316450 3.149806 35 1 0 -0.009827 10.022787 1.440557 36 1 0 2.530916 8.900148 6.620066 37 1 0 1.640119 4.611590 10.006414 38 1 0 1.496686 5.392752 12.090074 39 1 0 0.871031 6.235753 14.311225 40 1 0 0.376055 10.193794 12.681958 41 1 0 0.999600 9.337142 10.437244 42 1 0 4.683206 8.523993 5.062559 43 1 0 4.954302 6.821758 5.521359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.193011 0.000000 3 F 5.675223 5.448026 0.000000 4 O 2.808619 4.939784 4.243900 0.000000 5 H 2.827068 4.489627 4.586008 0.966704 0.000000 6 N 6.798458 5.149098 5.472213 4.125346 4.669853 7 N 6.480622 5.176973 3.502224 3.999289 4.643318 8 N 5.288189 5.289063 3.643710 2.855037 3.629853 9 N 2.608122 7.753297 4.747457 4.210826 4.264180 10 N 9.341476 14.794036 11.576180 11.719370 11.639424 11 C 7.225659 5.067619 4.705613 4.554717 5.114400 12 C 5.537969 5.262426 4.878917 2.975951 3.661311 13 C 4.231347 5.762606 2.984222 2.344811 3.198341 14 C 3.332143 4.907048 2.856607 1.408850 1.953430 15 C 4.580109 3.622858 2.366169 2.465626 2.547388 16 C 5.115169 2.352514 3.636381 2.778946 2.516605 17 C 6.424510 1.351510 4.097773 4.166539 3.853026 18 C 7.162278 2.378525 3.630936 5.058451 4.858583 19 C 6.804378 3.635515 2.374158 4.894974 4.880507 20 C 5.599802 4.078238 1.375547 3.769220 3.904757 21 C 2.817348 5.856410 2.874617 2.400617 2.693232 22 C 1.775824 6.750570 4.188296 2.870777 2.991402 23 C 1.682908 8.551548 6.605057 4.441639 4.394441 24 C 2.563009 8.683100 6.067040 4.905987 4.890112 25 C 3.989846 9.923421 7.071815 6.363077 6.321816 26 C 4.673850 11.051654 8.411578 7.307317 7.253840 27 C 6.053296 12.234086 9.430805 8.648811 8.583346 28 C 6.756624 12.399280 9.297102 9.136911 9.069790 29 C 6.313220 11.413210 8.109664 8.410291 8.352931 30 C 5.005253 10.141084 6.907027 7.025846 6.982050 31 C 8.180442 13.714890 10.542582 10.561658 10.486521 32 H 8.266541 5.303678 5.259992 5.570781 6.066585 33 H 4.976510 5.660466 5.490294 2.649256 3.326446 34 H 4.810626 2.566443 4.532115 2.423031 2.002771 35 H 8.173169 2.591641 4.545731 6.102097 5.842314 36 H 3.765249 6.136111 2.205516 3.380365 3.651226 37 H 2.417786 9.338223 7.674430 5.218580 5.129053 38 H 4.382308 11.118151 8.781667 7.148649 7.100594 39 H 6.740266 13.122279 10.449644 9.433269 9.363024 40 H 7.150611 11.739004 8.257513 9.044077 8.986579 41 H 4.961704 9.416984 5.985009 6.596676 6.565324 42 H 4.873090 6.206791 2.342261 3.300207 4.070481 43 H 3.864025 6.639430 3.905731 2.500711 3.448490 6 7 8 9 10 6 N 0.000000 7 N 2.263687 0.000000 8 N 2.188588 1.351231 0.000000 9 N 7.954030 6.880041 6.007900 0.000000 10 N 15.515785 14.287744 13.497104 7.595236 0.000000 11 C 1.359386 1.320432 2.079453 7.943708 15.446690 12 C 1.321216 2.207490 1.345651 6.763769 14.293758 13 C 3.587946 2.429690 1.439557 4.654154 12.078961 14 C 4.255204 3.355311 2.457918 3.773974 11.360233 15 C 4.256865 3.181881 2.852392 4.678926 12.094029 16 C 4.111230 3.686523 3.419548 5.639947 12.994114 17 C 4.718273 4.241123 4.368798 6.710687 13.837994 18 C 5.426602 4.425548 4.849362 6.962449 13.833477 19 C 5.510887 3.990902 4.450543 6.234988 13.025182 20 C 4.942694 3.322193 3.466799 5.091273 12.168141 21 C 5.696745 4.554618 3.748740 2.375409 9.918030 22 C 6.683784 5.794790 4.828062 1.343189 8.894010 23 C 8.430461 7.929318 6.788952 2.307210 7.768430 24 C 8.826616 7.967834 6.975434 1.337373 6.852213 25 C 10.248191 9.270093 8.336863 2.435326 5.383589 26 C 11.234558 10.411953 9.394236 3.709123 4.836635 27 C 12.556530 11.635466 10.666376 4.853008 3.515268 28 C 12.969128 11.834995 10.987968 5.055173 2.592778 29 C 12.133009 10.850737 10.106421 4.218505 3.499617 30 C 10.762596 9.532554 8.757594 2.834589 4.824032 31 C 14.373842 13.185153 12.370436 6.453481 1.163014 32 H 2.151284 2.099090 3.121694 8.878319 16.340640 33 H 2.153007 3.232061 2.130135 6.567630 14.011044 34 H 3.957517 4.095145 3.571234 5.827457 13.202717 35 H 6.213956 5.303870 5.845878 7.912615 14.557841 36 H 6.195012 4.696597 4.156888 2.549767 9.711382 37 H 9.163336 8.834770 7.639845 3.343266 7.702619 38 H 11.071464 10.452696 9.343751 4.062926 5.640867 39 H 13.350653 12.528284 11.509254 5.815534 3.503253 40 H 12.639707 11.214022 10.578505 4.861876 3.474457 41 H 10.176245 8.809917 8.143822 2.479904 5.640452 42 H 4.213676 2.500559 2.051774 4.733414 11.917875 43 H 4.003721 3.239734 2.080959 4.576730 11.831814 11 12 13 14 15 11 C 0.000000 12 C 2.088247 0.000000 13 C 3.461471 2.510701 0.000000 14 C 4.250522 3.192291 1.549605 0.000000 15 C 3.976699 3.592053 2.536836 1.562220 0.000000 16 C 4.047773 3.693528 3.543116 2.555789 1.397141 17 C 4.436096 4.642129 4.672825 3.827599 2.396165 18 C 4.803828 5.410621 5.053987 4.358146 2.796743 19 C 4.714594 5.321747 4.401771 3.865657 2.430852 20 C 4.281449 4.468318 3.137353 2.588163 1.395055 21 C 5.599457 4.596034 2.494888 1.475675 2.443946 22 C 6.770947 5.482955 3.549532 2.562900 3.647939 23 C 8.779101 7.155938 5.587103 4.724208 5.889006 24 C 8.964992 7.580308 5.646269 4.784048 5.800860 25 C 10.323519 9.006448 6.966770 6.152553 7.076086 26 C 11.418321 9.957676 8.046298 7.277548 8.295535 27 C 12.684988 11.285690 9.290586 8.540503 9.492427 28 C 12.956345 11.738149 9.582772 8.828777 9.632337 29 C 12.009973 10.951300 8.703412 7.935140 8.611890 30 C 10.668321 9.580016 7.365080 6.561359 7.277840 31 C 14.328831 13.147591 10.956915 10.223980 10.986668 32 H 1.081513 3.132260 4.449441 5.204605 4.721824 33 H 3.148568 1.079524 2.835733 3.298622 3.999247 34 H 4.251215 3.477515 3.779361 2.776967 2.177456 35 H 5.550794 6.344777 6.125246 5.445340 3.883418 36 H 5.864543 5.203537 2.912152 2.194633 2.677016 37 H 9.617972 7.884296 6.497792 5.673567 6.856818 38 H 11.380174 9.775493 8.054324 7.314639 8.439062 39 H 13.546464 12.062567 10.151104 9.424950 10.431401 40 H 12.410922 11.505431 9.185456 8.437281 8.977537 41 H 9.976013 9.052191 6.770960 5.959024 6.528140 42 H 3.751728 3.335885 1.087494 2.184399 2.837536 43 H 4.124888 2.784275 1.092380 2.157729 3.474708 16 17 18 19 20 16 C 0.000000 17 C 1.388244 0.000000 18 C 2.434362 1.397560 0.000000 19 C 2.808200 2.401507 1.386448 0.000000 20 C 2.398084 2.726844 2.371841 1.370972 0.000000 21 C 3.572248 4.716850 5.021428 4.310028 3.017556 22 C 4.548063 5.740989 6.166708 5.556024 4.329179 23 C 6.522481 7.750488 8.352401 7.887288 6.710044 24 C 6.624641 7.747179 8.122270 7.490151 6.352091 25 C 7.933640 8.974193 9.233684 8.536061 7.469627 26 C 9.082355 10.170525 10.519722 9.874951 8.786161 27 C 10.308933 11.337963 11.599799 10.909308 9.874525 28 C 10.520515 11.441968 11.539540 10.767652 9.823594 29 C 9.554626 10.400552 10.386799 9.559936 8.671939 30 C 8.221655 9.120235 9.172880 8.369224 7.417273 31 C 11.881927 12.758275 12.796376 12.002498 11.108774 32 H 4.692623 4.789370 4.985862 4.980155 4.814905 33 H 4.031163 5.135926 6.061759 6.024274 5.077177 34 H 1.083430 2.135073 3.403238 3.890408 3.398313 35 H 3.398818 2.138990 1.090785 2.178647 3.380225 36 H 3.962748 4.888215 4.884373 3.936968 2.707634 37 H 7.389575 8.626673 9.306316 8.907962 7.742806 38 H 9.143424 10.304375 10.785092 10.218371 9.080078 39 H 11.207305 12.267044 12.586653 11.928831 10.875296 40 H 9.953494 10.695294 10.544880 9.664097 8.876478 41 H 7.524677 8.343260 8.285323 7.425335 6.528221 42 H 4.050836 4.997355 5.079761 4.173162 2.931506 43 H 4.397611 5.623036 6.100989 5.468327 4.171189 21 22 23 24 25 21 C 0.000000 22 C 1.381748 0.000000 23 C 3.790317 2.423810 0.000000 24 C 3.524117 2.222859 1.406365 0.000000 25 C 4.801417 3.603940 2.553133 1.468990 0.000000 26 C 6.010714 4.722888 3.019894 2.504874 1.401994 27 C 7.212025 5.982923 4.403958 3.774614 2.421618 28 C 7.410227 6.328646 5.211694 4.259646 2.790866 29 C 6.475687 5.552589 4.966353 3.754930 2.421947 30 C 5.109742 4.168208 3.790651 2.475949 1.402561 31 C 8.790589 7.743103 6.615981 5.689542 4.220783 32 H 6.516328 7.740492 9.809584 9.945340 11.281738 33 H 4.614752 5.254332 6.616473 7.219060 8.668340 34 H 3.887010 4.635416 6.316878 6.646051 8.017504 35 H 6.066316 7.178262 9.323813 9.063113 10.120274 36 H 1.084806 2.090295 4.456713 3.862325 4.919494 37 H 4.839147 3.488322 1.082407 2.239556 2.937269 38 H 6.185362 4.832080 2.718026 2.743285 2.167820 39 H 8.144630 6.871097 5.061314 4.652604 3.406573 40 H 6.964519 6.199465 5.912111 4.624949 3.407459 41 H 4.489081 3.784952 4.064106 2.667596 2.151084 42 H 2.686044 3.854080 6.028938 5.845895 7.039753 43 H 2.804594 3.492380 5.177029 5.380576 6.701711 26 27 28 29 30 26 C 0.000000 27 C 1.387095 0.000000 28 C 2.410031 1.401630 0.000000 29 C 2.796085 2.433402 1.402683 0.000000 30 C 2.421472 2.794922 2.409297 1.385936 0.000000 31 C 3.716158 2.449349 1.429918 2.451160 3.716029 32 H 12.411539 13.659552 13.877604 12.884025 11.557959 33 H 9.506928 10.864924 11.433819 10.755838 9.383762 34 H 9.054749 10.335062 10.683367 9.828773 8.476251 35 H 11.412374 12.451019 12.333085 11.153995 9.989637 36 H 6.235250 7.310567 7.306472 6.227517 4.929189 37 H 2.886803 4.216505 5.255907 5.294494 4.305888 38 H 1.084766 2.132038 3.386752 3.880707 3.411605 39 H 2.150122 1.084714 2.159320 3.415035 3.879607 40 H 3.880913 3.414825 2.160104 1.084854 2.150032 41 H 3.400692 3.879457 3.396675 2.147330 1.084606 42 H 8.195227 9.353883 9.504677 8.534529 7.251970 43 H 7.652821 8.917877 9.327340 8.571886 7.249758 31 32 33 34 35 31 C 0.000000 32 H 15.234734 0.000000 33 H 12.855092 4.164798 0.000000 34 H 12.071231 4.977487 3.563210 0.000000 35 H 13.550150 5.559889 7.019939 4.267938 0.000000 36 H 8.624354 6.681654 5.396991 4.515537 5.877330 37 H 6.586961 10.665704 7.239220 7.076821 10.265343 38 H 4.579282 12.407541 9.220290 8.991584 11.709782 39 H 2.671442 14.542158 11.576709 11.167738 13.445133 40 H 2.673551 13.231291 11.396370 10.326592 11.249322 41 H 4.595420 10.816558 8.965619 7.892283 9.079065 42 H 10.829518 4.595609 3.828208 4.516853 6.114723 43 H 10.705325 5.154191 2.772166 4.437477 7.179283 36 37 38 39 40 36 H 0.000000 37 H 5.536479 0.000000 38 H 6.579699 2.229894 0.000000 39 H 8.307113 4.664846 2.456747 0.000000 40 H 6.562277 6.318021 4.965495 4.308782 0.000000 41 H 4.136030 4.788185 4.305479 4.964158 2.482217 42 H 2.683221 7.000642 8.327337 10.261898 8.910389 43 H 3.376339 5.998698 7.559444 9.709699 9.143586 41 42 43 41 H 0.000000 42 H 6.566385 0.000000 43 H 6.792110 1.783702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3365280 0.0579524 0.0550114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2814.1072787998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2814.0625953406 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92500.chk" B after Tr= -0.046862 0.022891 -0.011573 Rot= 0.999998 -0.000394 0.000155 0.001716 Ang= -0.20 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 3.11D-15 for 22. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3255 2746. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2535 363. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59109977 A.U. after 11 cycles NFock= 11 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 0.000969674 -0.000427194 -0.000806607 2 9 0.000398979 0.000457565 0.000454899 3 9 -0.000076995 0.000080845 0.000451146 4 8 0.000135422 -0.000853845 0.000953900 5 1 -0.000258956 0.000065068 0.000088853 6 7 0.000411875 0.000196451 0.000765224 7 7 0.000323293 -0.000092173 -0.000122853 8 7 -0.000373932 -0.000051279 0.000865141 9 7 0.000265529 -0.000153203 0.000219823 10 7 0.000045239 -0.000870396 0.000154784 11 6 -0.000554869 0.000204895 -0.000434832 12 6 -0.000059589 -0.000308007 -0.000714470 13 6 0.000442107 -0.000162794 -0.000274320 14 6 0.000389533 0.001228509 -0.001032306 15 6 -0.000095300 -0.000837621 0.000102329 16 6 -0.000187860 0.000167013 0.000254194 17 6 -0.000327893 -0.000524074 -0.000179482 18 6 0.000049737 0.000835629 -0.000031022 19 6 -0.000024559 -0.001451619 -0.000068446 20 6 -0.000105494 0.000838943 -0.000455222 21 6 -0.000371970 0.000019844 0.000577425 22 6 -0.000673781 0.000623355 -0.000087226 23 6 -0.000882389 0.000174284 0.000277786 24 6 0.000567014 -0.000039727 -0.000522298 25 6 0.000162797 -0.000278724 -0.000023742 26 6 -0.000118808 0.000164342 0.000209147 27 6 0.000137318 -0.000077326 -0.000588870 28 6 -0.000038695 -0.000765686 0.000587832 29 6 0.000054757 -0.000175094 -0.000186513 30 6 -0.000142284 0.000297293 0.000312837 31 6 -0.000070760 0.001773712 -0.000512729 32 1 0.000043510 0.000030433 -0.000018615 33 1 -0.000025479 -0.000053401 -0.000032470 34 1 0.000070017 -0.000024139 -0.000322776 35 1 0.000062311 0.000036786 0.000020171 36 1 -0.000024562 0.000073326 0.000002107 37 1 -0.000085266 0.000071821 0.000040611 38 1 0.000043942 -0.000091372 -0.000044941 39 1 -0.000011667 -0.000025092 0.000071469 40 1 -0.000029505 0.000076920 0.000065722 41 1 0.000041512 -0.000029811 -0.000040697 42 1 -0.000114414 -0.000024154 0.000063228 43 1 0.000040460 -0.000100303 -0.000038192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773712 RMS 0.000434971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001885046 RMS 0.000300673 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= -1.45D-04 DEPred=-2.19D-04 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 4.0419D-01 3.8289D-01 Trust test= 6.62D-01 RLast= 1.28D-01 DXMaxT set to 3.83D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00248 0.00838 0.01134 0.01165 0.01211 Eigenvalues --- 0.01382 0.01425 0.01546 0.01575 0.01690 Eigenvalues --- 0.01730 0.01791 0.01829 0.01894 0.02029 Eigenvalues --- 0.02062 0.02065 0.02093 0.02124 0.02132 Eigenvalues --- 0.02154 0.02166 0.02166 0.02187 0.02197 Eigenvalues --- 0.02200 0.02203 0.02230 0.02246 0.02268 Eigenvalues --- 0.02304 0.02401 0.02442 0.02509 0.02529 Eigenvalues --- 0.02858 0.03633 0.04565 0.05505 0.06718 Eigenvalues --- 0.07081 0.07802 0.09201 0.11807 0.12686 Eigenvalues --- 0.15978 0.15990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16082 Eigenvalues --- 0.16201 0.17211 0.18968 0.22001 0.22029 Eigenvalues --- 0.22889 0.23027 0.23445 0.23527 0.23703 Eigenvalues --- 0.23741 0.23980 0.24447 0.24862 0.24946 Eigenvalues --- 0.24970 0.24995 0.24998 0.24999 0.25730 Eigenvalues --- 0.27005 0.27173 0.27918 0.29613 0.34264 Eigenvalues --- 0.34393 0.34720 0.34891 0.34998 0.35251 Eigenvalues --- 0.35298 0.35313 0.35378 0.35486 0.35531 Eigenvalues --- 0.35731 0.35766 0.35828 0.35953 0.37505 Eigenvalues --- 0.40170 0.40992 0.41540 0.42314 0.42448 Eigenvalues --- 0.43523 0.43627 0.44379 0.45324 0.45474 Eigenvalues --- 0.46210 0.46516 0.46664 0.46734 0.47983 Eigenvalues --- 0.48443 0.48911 0.51366 0.51763 0.51977 Eigenvalues --- 0.53390 0.53876 0.54189 0.55665 0.56738 Eigenvalues --- 0.59480 0.63117 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.48464532D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.76291 0.23709 Iteration 1 RMS(Cart)= 0.01079991 RMS(Int)= 0.00016381 Iteration 2 RMS(Cart)= 0.00016926 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35582 0.00023 -0.00070 0.00197 0.00127 3.35710 R2 3.18024 0.00044 -0.00088 0.00229 0.00141 3.18165 R3 2.55398 -0.00075 0.00052 -0.00168 -0.00116 2.55283 R4 2.59941 0.00027 0.00003 0.00068 0.00070 2.60011 R5 1.82681 0.00024 -0.00051 0.00137 0.00086 1.82767 R6 2.66234 0.00072 -0.00019 0.00121 0.00102 2.66336 R7 2.56887 -0.00002 0.00018 -0.00048 -0.00029 2.56857 R8 2.49674 -0.00035 -0.00005 0.00002 -0.00003 2.49670 R9 2.55346 0.00028 -0.00035 0.00118 0.00083 2.55429 R10 2.49525 -0.00008 -0.00005 0.00007 0.00002 2.49528 R11 2.54291 0.00034 -0.00010 0.00042 0.00033 2.54324 R12 2.72037 -0.00033 0.00018 -0.00077 -0.00058 2.71979 R13 2.53826 -0.00040 0.00007 -0.00042 -0.00035 2.53791 R14 2.52727 -0.00044 0.00005 -0.00079 -0.00074 2.52653 R15 2.19778 -0.00019 0.00010 -0.00029 -0.00019 2.19759 R16 2.04376 0.00004 -0.00016 0.00044 0.00029 2.04405 R17 2.04000 0.00003 -0.00018 0.00046 0.00028 2.04028 R18 2.92833 0.00007 0.00007 0.00000 0.00007 2.92840 R19 2.05507 -0.00004 -0.00024 0.00054 0.00029 2.05536 R20 2.06430 0.00006 -0.00018 0.00045 0.00027 2.06457 R21 2.95217 -0.00024 0.00163 -0.00418 -0.00255 2.94961 R22 2.78862 -0.00010 -0.00068 0.00169 0.00101 2.78963 R23 2.64021 0.00010 -0.00001 0.00010 0.00009 2.64031 R24 2.63627 0.00021 0.00051 -0.00067 -0.00017 2.63610 R25 2.62340 0.00010 -0.00012 0.00038 0.00026 2.62366 R26 2.04739 0.00003 -0.00014 0.00041 0.00027 2.04765 R27 2.64101 0.00011 0.00007 -0.00013 -0.00005 2.64095 R28 2.62001 -0.00073 0.00053 -0.00166 -0.00113 2.61887 R29 2.06128 -0.00003 -0.00000 -0.00000 -0.00001 2.06128 R30 2.59076 -0.00065 0.00027 -0.00112 -0.00084 2.58992 R31 2.61113 -0.00091 -0.00026 -0.00057 -0.00083 2.61030 R32 2.04999 0.00007 -0.00003 0.00002 -0.00001 2.04998 R33 2.65764 -0.00013 0.00035 -0.00067 -0.00032 2.65733 R34 2.04545 -0.00002 -0.00003 0.00002 -0.00001 2.04544 R35 2.77599 -0.00001 0.00006 -0.00019 -0.00012 2.77587 R36 2.64938 -0.00010 0.00013 -0.00040 -0.00027 2.64911 R37 2.65046 0.00021 0.00007 0.00014 0.00020 2.65066 R38 2.62123 -0.00020 0.00001 -0.00026 -0.00025 2.62098 R39 2.04991 0.00010 -0.00020 0.00057 0.00037 2.05028 R40 2.64870 0.00017 0.00009 0.00001 0.00010 2.64880 R41 2.04981 0.00007 -0.00012 0.00036 0.00024 2.05005 R42 2.65069 -0.00007 0.00009 -0.00026 -0.00017 2.65052 R43 2.70215 -0.00001 -0.00015 0.00031 0.00016 2.70231 R44 2.61904 -0.00021 -0.00007 -0.00012 -0.00018 2.61886 R45 2.05008 0.00009 -0.00011 0.00038 0.00027 2.05034 R46 2.04961 0.00002 -0.00009 0.00021 0.00012 2.04973 A1 1.55224 -0.00049 -0.00016 -0.00049 -0.00062 1.55162 A2 1.90618 -0.00021 0.00124 -0.00333 -0.00209 1.90409 A3 1.78604 0.00041 -0.00105 0.00346 0.00241 1.78846 A4 1.78392 0.00022 -0.00130 0.00391 0.00261 1.78653 A5 1.91771 -0.00022 0.00083 -0.00237 -0.00154 1.91616 A6 2.11232 -0.00036 -0.00020 -0.00014 -0.00033 2.11198 A7 2.24563 0.00059 -0.00053 0.00238 0.00186 2.24748 A8 1.95553 -0.00030 -0.00052 0.00035 -0.00015 1.95538 A9 2.01194 -0.00029 0.00140 -0.00437 -0.00297 2.00897 A10 2.15040 0.00016 -0.00064 0.00208 0.00144 2.15184 A11 2.12084 0.00013 -0.00078 0.00228 0.00151 2.12235 A12 1.92507 -0.00012 0.00011 -0.00061 -0.00051 1.92456 A13 2.21997 0.00000 -0.00001 0.00010 0.00010 2.22007 A14 2.13815 0.00011 -0.00010 0.00051 0.00041 2.13856 A15 1.92986 -0.00011 -0.00013 -0.00011 -0.00025 1.92961 A16 1.88068 0.00004 -0.00005 -0.00025 -0.00031 1.88038 A17 1.91617 0.00006 -0.00008 0.00089 0.00081 1.91698 A18 1.93092 -0.00012 0.00041 -0.00199 -0.00158 1.92933 A19 1.88963 0.00011 0.00023 0.00033 0.00056 1.89019 A20 1.91675 0.00002 -0.00038 0.00116 0.00078 1.91753 A21 1.82831 0.00003 -0.00037 0.00123 0.00086 1.82918 A22 1.95598 0.00042 0.00122 -0.00170 -0.00048 1.95550 A23 1.96591 -0.00061 -0.00120 -0.00124 -0.00244 1.96347 A24 1.90622 -0.00003 0.00067 -0.00066 0.00001 1.90623 A25 1.93886 0.00031 -0.00060 0.00192 0.00132 1.94019 A26 1.86902 -0.00010 0.00031 0.00047 0.00077 1.86980 A27 2.08303 0.00080 -0.00073 0.00218 0.00145 2.08448 A28 2.12987 -0.00064 0.00131 -0.00304 -0.00173 2.12813 A29 2.06605 -0.00017 -0.00048 0.00052 0.00004 2.06609 A30 2.07157 -0.00008 0.00023 -0.00061 -0.00038 2.07119 A31 2.13367 0.00026 -0.00020 0.00090 0.00070 2.13437 A32 2.07661 -0.00018 0.00007 -0.00064 -0.00058 2.07603 A33 2.06519 0.00006 -0.00023 0.00048 0.00024 2.06543 A34 2.09098 -0.00017 0.00036 -0.00123 -0.00088 2.09010 A35 2.12611 0.00012 -0.00014 0.00089 0.00075 2.12685 A36 2.08080 -0.00039 0.00066 -0.00204 -0.00138 2.07941 A37 2.05984 0.00025 -0.00044 0.00147 0.00103 2.06087 A38 2.14169 0.00013 -0.00020 0.00056 0.00036 2.14205 A39 2.07117 0.00068 -0.00115 0.00296 0.00181 2.07298 A40 2.04733 -0.00004 0.00040 -0.00079 -0.00039 2.04693 A41 2.08801 0.00021 -0.00132 0.00254 0.00123 2.08923 A42 2.14674 -0.00016 0.00087 -0.00157 -0.00070 2.14604 A43 2.22501 -0.00153 -0.00141 -0.00058 -0.00199 2.22302 A44 2.04501 0.00076 0.00084 0.00012 0.00096 2.04597 A45 2.01316 0.00076 0.00056 0.00046 0.00102 2.01418 A46 1.96781 0.00050 0.00058 -0.00027 0.00033 1.96813 A47 2.19663 -0.00106 -0.00089 -0.00015 -0.00105 2.19558 A48 2.11733 0.00055 0.00021 0.00046 0.00066 2.11799 A49 1.95152 0.00002 0.00031 -0.00055 -0.00021 1.95131 A50 2.10085 0.00009 -0.00050 0.00139 0.00090 2.10175 A51 2.23059 -0.00010 0.00024 -0.00089 -0.00064 2.22995 A52 1.99748 0.00028 -0.00021 0.00094 0.00074 1.99822 A53 2.10020 -0.00021 0.00021 -0.00079 -0.00058 2.09962 A54 2.18543 -0.00007 -0.00003 -0.00013 -0.00016 2.18527 A55 2.12020 0.00009 -0.00026 0.00069 0.00042 2.12063 A56 2.07901 -0.00003 0.00004 -0.00015 -0.00011 2.07890 A57 2.08397 -0.00005 0.00023 -0.00054 -0.00031 2.08366 A58 2.10330 -0.00003 -0.00015 0.00021 0.00006 2.10336 A59 2.10823 -0.00002 0.00026 -0.00059 -0.00033 2.10790 A60 2.07158 0.00005 -0.00010 0.00037 0.00027 2.07185 A61 2.08712 0.00012 -0.00020 0.00070 0.00050 2.08762 A62 2.10123 -0.00003 -0.00019 0.00033 0.00014 2.10138 A63 2.09482 -0.00009 0.00039 -0.00103 -0.00064 2.09418 A64 2.10126 -0.00012 0.00044 -0.00116 -0.00072 2.10054 A65 2.09033 0.00043 -0.00005 0.00098 0.00092 2.09125 A66 2.09160 -0.00031 -0.00039 0.00019 -0.00020 2.09140 A67 2.08620 0.00004 -0.00034 0.00076 0.00043 2.08663 A68 2.09436 -0.00007 0.00041 -0.00108 -0.00066 2.09370 A69 2.10262 0.00004 -0.00008 0.00031 0.00023 2.10285 A70 2.10451 0.00004 0.00003 0.00002 0.00005 2.10456 A71 2.08018 -0.00008 0.00034 -0.00094 -0.00059 2.07959 A72 2.09849 0.00004 -0.00037 0.00092 0.00055 2.09903 A73 3.16340 -0.00189 -0.00729 -0.04036 -0.04765 3.11575 A74 3.14427 -0.00018 -0.00120 -0.00262 -0.00381 3.14046 D1 -0.01722 0.00043 0.00621 -0.00126 0.00494 -0.01227 D2 3.06747 0.00029 0.00437 -0.00049 0.00387 3.07134 D3 0.01129 -0.00045 -0.00665 0.00185 -0.00479 0.00650 D4 3.13171 -0.00014 -0.00146 -0.00067 -0.00212 3.12958 D5 -2.88913 -0.00010 -0.00407 0.00776 0.00369 -2.88544 D6 -0.82441 0.00010 -0.00286 0.00684 0.00397 -0.82044 D7 1.28461 -0.00016 -0.00244 0.00532 0.00288 1.28749 D8 -0.00053 0.00029 0.00203 0.00099 0.00302 0.00249 D9 3.13617 -0.00002 0.00020 -0.00101 -0.00081 3.13536 D10 -0.00803 -0.00020 -0.00135 -0.00063 -0.00199 -0.01001 D11 3.13250 -0.00010 0.00034 -0.00247 -0.00213 3.13037 D12 -0.01310 0.00011 0.00083 0.00045 0.00128 -0.01181 D13 -3.03396 0.00003 -0.00003 0.00132 0.00129 -3.03267 D14 0.00848 -0.00025 -0.00181 -0.00090 -0.00271 0.00577 D15 -3.12831 0.00005 -0.00001 0.00106 0.00105 -3.12726 D16 0.01397 0.00006 0.00038 0.00009 0.00047 0.01445 D17 -3.12661 -0.00003 -0.00121 0.00183 0.00061 -3.12600 D18 3.02301 0.00006 0.00137 -0.00113 0.00024 3.02325 D19 -0.11758 -0.00003 -0.00022 0.00060 0.00038 -0.11720 D20 1.75857 -0.00012 0.00085 -0.00361 -0.00276 1.75581 D21 -0.35370 0.00007 0.00046 -0.00095 -0.00048 -0.35418 D22 -2.44073 -0.00001 0.00100 -0.00271 -0.00171 -2.44244 D23 -1.23746 -0.00014 -0.00030 -0.00215 -0.00245 -1.23991 D24 2.93346 0.00004 -0.00068 0.00051 -0.00017 2.93328 D25 0.84643 -0.00003 -0.00015 -0.00125 -0.00140 0.84503 D26 0.01840 -0.00028 -0.00392 0.00027 -0.00365 0.01475 D27 -3.06921 -0.00009 -0.00213 -0.00044 -0.00257 -3.07178 D28 -0.00985 -0.00006 -0.00124 0.00119 -0.00005 -0.00990 D29 -3.13973 0.00004 0.00118 -0.00082 0.00035 -3.13938 D30 1.19436 0.00049 0.00885 0.00021 0.00906 1.20342 D31 -0.90383 -0.00000 0.00728 0.00185 0.00913 -0.89470 D32 -2.96158 -0.00006 0.00684 0.00054 0.00738 -2.95420 D33 -3.00666 0.00038 0.00895 -0.00145 0.00751 -2.99915 D34 1.17834 -0.00011 0.00739 0.00019 0.00758 1.18592 D35 -0.87941 -0.00016 0.00695 -0.00112 0.00583 -0.87358 D36 -0.90548 0.00041 0.00888 -0.00101 0.00786 -0.89762 D37 -3.00367 -0.00008 0.00731 0.00063 0.00794 -2.99573 D38 1.22177 -0.00013 0.00687 -0.00069 0.00619 1.22796 D39 -0.06528 -0.00046 -0.00065 -0.00332 -0.00397 -0.06925 D40 -3.10635 -0.00048 -0.00192 0.00069 -0.00122 -3.10758 D41 1.95264 -0.00020 0.00002 -0.00320 -0.00318 1.94945 D42 -1.08844 -0.00022 -0.00125 0.00081 -0.00044 -1.08888 D43 -2.22944 0.00010 -0.00014 -0.00100 -0.00114 -2.23058 D44 1.01267 0.00008 -0.00141 0.00302 0.00161 1.01427 D45 0.13786 -0.00015 -0.00241 0.00239 -0.00003 0.13783 D46 -3.00911 -0.00013 -0.00246 0.00257 0.00010 -3.00901 D47 -1.90708 -0.00000 -0.00077 0.00035 -0.00042 -1.90750 D48 1.22914 0.00001 -0.00082 0.00053 -0.00029 1.22885 D49 2.29593 -0.00009 -0.00143 -0.00023 -0.00166 2.29427 D50 -0.85104 -0.00007 -0.00148 -0.00005 -0.00153 -0.85257 D51 -3.07061 0.00007 -0.00147 0.00451 0.00304 -3.06758 D52 0.01480 -0.00010 0.00063 -0.00286 -0.00223 0.01257 D53 -0.02586 0.00006 -0.00015 0.00043 0.00028 -0.02558 D54 3.05955 -0.00011 0.00195 -0.00693 -0.00498 3.05457 D55 0.02452 -0.00025 0.00225 -0.00894 -0.00668 0.01784 D56 3.11526 -0.00002 0.00122 -0.00478 -0.00356 3.11170 D57 -3.01749 -0.00032 0.00102 -0.00506 -0.00404 -3.02153 D58 0.07324 -0.00009 -0.00002 -0.00090 -0.00092 0.07232 D59 3.13691 -0.00007 0.00033 -0.00238 -0.00205 3.13486 D60 -0.05070 0.00001 0.00005 0.00093 0.00098 -0.04972 D61 0.04963 0.00008 -0.00169 0.00469 0.00300 0.05263 D62 -3.13797 0.00016 -0.00198 0.00800 0.00602 -3.13195 D63 -3.10522 0.00002 0.00002 0.00132 0.00134 -3.10388 D64 0.07987 0.00004 -0.00046 0.00146 0.00101 0.08088 D65 0.08305 -0.00007 0.00033 -0.00208 -0.00175 0.08130 D66 -3.01505 -0.00005 -0.00015 -0.00194 -0.00209 -3.01714 D67 -0.03633 0.00005 -0.00052 0.00168 0.00115 -0.03518 D68 3.05962 0.00003 -0.00003 0.00154 0.00152 3.06114 D69 3.04811 0.00026 -0.00064 0.00398 0.00334 3.05145 D70 -0.04149 0.00003 0.00037 -0.00018 0.00019 -0.04130 D71 0.07297 -0.00002 0.00131 -0.00377 -0.00246 0.07051 D72 -3.13005 -0.00018 -0.00066 -0.00297 -0.00363 -3.13368 D73 -3.06333 -0.00004 0.00136 -0.00394 -0.00258 -3.06592 D74 0.01683 -0.00020 -0.00061 -0.00314 -0.00376 0.01307 D75 -0.00356 0.00040 0.00609 -0.00218 0.00391 0.00036 D76 3.12567 0.00029 0.00354 -0.00006 0.00348 3.12915 D77 -3.12202 0.00005 0.00043 0.00054 0.00097 -3.12105 D78 0.00720 -0.00006 -0.00212 0.00266 0.00054 0.00775 D79 -2.97349 -0.00007 -0.00126 0.00019 -0.00107 -2.97457 D80 0.16508 -0.00006 -0.00105 0.00006 -0.00099 0.16409 D81 0.18115 0.00004 0.00143 -0.00206 -0.00063 0.18052 D82 -2.96347 0.00005 0.00164 -0.00218 -0.00054 -2.96401 D83 -3.14006 0.00001 -0.00005 0.00032 0.00026 -3.13980 D84 0.01419 0.00002 -0.00022 0.00082 0.00060 0.01479 D85 0.00456 -0.00000 -0.00026 0.00044 0.00018 0.00474 D86 -3.12437 0.00000 -0.00043 0.00094 0.00052 -3.12385 D87 3.14010 -0.00001 -0.00001 -0.00026 -0.00027 3.13983 D88 0.00152 -0.00002 0.00016 -0.00082 -0.00066 0.00086 D89 -0.00445 -0.00000 0.00019 -0.00038 -0.00019 -0.00464 D90 3.14015 -0.00001 0.00037 -0.00094 -0.00057 3.13958 D91 -0.00158 0.00000 0.00014 -0.00022 -0.00007 -0.00165 D92 -3.13887 0.00000 0.00002 0.00003 0.00004 -3.13883 D93 3.12762 -0.00000 0.00031 -0.00072 -0.00041 3.12721 D94 -0.00968 -0.00000 0.00018 -0.00047 -0.00029 -0.00997 D95 -0.00157 -0.00000 0.00004 -0.00007 -0.00003 -0.00160 D96 -3.14139 0.00000 -0.00006 0.00016 0.00011 -3.14129 D97 3.13574 0.00000 0.00017 -0.00031 -0.00014 3.13560 D98 -0.00409 0.00000 0.00007 -0.00007 -0.00000 -0.00409 D99 0.00169 -0.00000 -0.00011 0.00013 0.00002 0.00170 D100 3.14127 0.00000 -0.00014 0.00031 0.00018 3.14145 D101 3.14151 -0.00001 -0.00001 -0.00011 -0.00012 3.14139 D102 -0.00209 0.00000 -0.00004 0.00008 0.00004 -0.00205 D103 0.00135 0.00000 -0.00001 0.00010 0.00009 0.00144 D104 3.13990 0.00001 -0.00018 0.00066 0.00048 3.14038 D105 -3.13823 -0.00000 0.00002 -0.00008 -0.00007 -3.13830 D106 0.00032 0.00001 -0.00016 0.00047 0.00032 0.00064 Item Value Threshold Converged? Maximum Force 0.001885 0.000002 NO RMS Force 0.000301 0.000001 NO Maximum Displacement 0.082711 0.000006 NO RMS Displacement 0.010802 0.000004 NO Predicted change in Energy=-7.448098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178971 5.332440 7.762325 2 9 0 -0.107502 7.425723 1.276993 3 9 0 2.991317 10.128218 4.850708 4 8 0 2.672844 5.904377 5.067355 5 1 0 1.723448 5.729435 5.008705 6 7 0 4.858934 6.184881 1.566084 7 7 0 4.828783 8.200009 2.591961 8 7 0 4.677896 7.204582 3.493833 9 7 0 1.861057 7.715228 8.775901 10 7 0 -0.059661 9.129586 15.994994 11 6 0 4.937161 7.537305 1.455014 12 6 0 4.687616 6.014727 2.865030 13 6 0 4.389075 7.492179 4.874162 14 6 0 2.880192 7.294868 5.166967 15 6 0 2.044461 8.088628 4.114442 16 6 0 1.284710 7.390028 3.172698 17 6 0 0.618699 8.108415 2.188852 18 6 0 0.641324 9.505290 2.152520 19 6 0 1.426182 10.191511 3.065578 20 6 0 2.124148 9.476927 4.003956 21 6 0 2.521492 7.825651 6.496929 22 6 0 2.176147 7.103434 7.622608 23 6 0 1.771752 5.492440 9.388138 24 6 0 1.641182 6.841298 9.763535 25 6 0 1.279997 7.315585 11.106048 26 6 0 1.237109 6.444656 12.203694 27 6 0 0.891313 6.914185 13.462117 28 6 0 0.584785 8.270970 13.635002 29 6 0 0.628316 9.151957 12.544481 30 6 0 0.974967 8.672075 11.291445 31 6 0 0.228055 8.759926 14.930600 32 1 0 5.085483 8.048084 0.513151 33 1 0 4.567379 5.079306 3.390596 34 1 0 1.243038 6.307485 3.150563 35 1 0 0.002943 10.010406 1.426482 36 1 0 2.530207 8.903412 6.620017 37 1 0 1.625469 4.615400 10.005387 38 1 0 1.484724 5.394556 12.089139 39 1 0 0.861192 6.239080 14.310769 40 1 0 0.389704 10.200953 12.685494 41 1 0 1.011166 9.342950 10.439903 42 1 0 4.683898 8.521203 5.066956 43 1 0 4.955027 6.816630 5.519866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.188138 0.000000 3 F 5.668942 5.447715 0.000000 4 O 2.798908 4.940816 4.241368 0.000000 5 H 2.819137 4.489481 4.580584 0.967160 0.000000 6 N 6.804577 5.127256 5.461379 4.137218 4.678712 7 N 6.478975 5.166775 3.492307 4.005693 4.646234 8 N 5.288626 5.278571 3.637761 2.861247 3.633133 9 N 2.608847 7.758393 4.744170 4.206126 4.260760 10 N 9.338449 14.816375 11.597450 11.716734 11.637828 11 C 7.228501 5.049037 4.693600 4.565369 5.121042 12 C 5.544576 5.244610 4.872490 2.986925 3.669200 13 C 4.229719 5.758753 2.983786 2.346037 3.198583 14 C 3.328471 4.906662 2.853111 1.409391 1.952866 15 C 4.574026 3.622361 2.366127 2.464521 2.543334 16 C 5.108625 2.352281 3.636745 2.779173 2.514156 17 C 6.419040 1.350897 4.098097 4.166902 3.851179 18 C 7.158697 2.377369 3.631904 5.058647 4.856528 19 C 6.799757 3.633291 2.374941 4.892934 4.875883 20 C 5.595097 4.077256 1.375919 3.767625 3.900484 21 C 2.816850 5.858266 2.869250 2.399559 2.691803 22 C 1.776498 6.751722 4.182972 2.865967 2.987524 23 C 1.683655 8.547506 6.600459 4.432926 4.386108 24 C 2.563340 8.684518 6.063216 4.898598 4.883792 25 C 3.990175 9.927115 7.068862 6.355891 6.315862 26 C 4.674386 11.052750 8.409060 7.299355 7.246788 27 C 6.053727 12.236689 9.428489 8.640926 8.576495 28 C 6.757567 12.406211 9.295407 9.130462 9.064709 29 C 6.313656 11.422679 8.107466 8.404421 8.348706 30 C 5.005744 10.149600 6.904282 7.020131 6.977978 31 C 8.181558 13.722743 10.540970 10.555319 10.481606 32 H 8.268800 5.285630 5.246607 5.581852 6.073666 33 H 4.988044 5.641587 5.487022 2.661113 3.335999 34 H 4.805728 2.566064 4.532657 2.425063 2.004401 35 H 8.170763 2.591356 4.546382 6.102770 5.841161 36 H 3.765644 6.139135 2.200733 3.380136 3.649838 37 H 2.419057 9.331986 7.669904 5.209858 5.120304 38 H 4.382597 11.115904 8.779081 7.139818 7.092368 39 H 6.740968 13.123482 10.447754 9.425222 9.355833 40 H 7.151327 11.751723 8.255759 9.039322 8.983676 41 H 4.961590 9.427942 5.981366 6.591603 6.562221 42 H 4.869075 6.206562 2.343948 3.300321 4.069598 43 H 3.864962 6.633413 3.907755 2.499066 3.447663 6 7 8 9 10 6 N 0.000000 7 N 2.261432 0.000000 8 N 2.188329 1.351671 0.000000 9 N 7.956802 6.876301 6.007960 0.000000 10 N 15.526021 14.296932 13.506632 7.602951 0.000000 11 C 1.359230 1.320444 2.081996 7.942887 15.456863 12 C 1.321198 2.206797 1.345824 6.769013 14.305067 13 C 3.587921 2.429569 1.439249 4.654481 12.089055 14 C 4.256037 3.353646 2.457492 3.773559 11.369041 15 C 4.247310 3.175343 2.846344 4.679986 12.110262 16 C 4.099838 3.681546 3.413390 5.642146 13.009407 17 C 4.697597 4.230330 4.358551 6.714705 13.860466 18 C 5.399747 4.408138 4.835938 6.968590 13.865302 19 C 5.485012 3.970904 4.436078 6.239302 13.057765 20 C 4.925428 3.307461 3.456213 5.093551 12.193222 21 C 5.698158 4.551100 3.748919 2.375306 9.928536 22 C 6.687494 5.791922 4.828640 1.343004 8.899493 23 C 8.437696 7.928707 6.791166 2.307293 7.761021 24 C 8.830800 7.964821 6.975871 1.336982 6.852751 25 C 10.251742 9.266378 8.336897 2.434529 5.383965 26 C 11.240278 10.409937 9.395647 3.708562 4.823320 27 C 12.561430 11.632597 10.667204 4.852082 3.496829 28 C 12.972236 11.830693 10.987905 5.054560 2.592700 29 C 12.133709 10.844482 10.104732 4.217350 3.518501 30 C 10.763549 9.526582 8.756025 2.833492 4.837679 31 C 14.376585 13.180372 12.370118 6.452783 1.162912 32 H 2.152095 2.100102 3.124434 8.875852 16.350217 33 H 2.153172 3.231864 2.130650 6.578280 14.024446 34 H 3.949723 4.092829 3.566632 5.831647 13.215168 35 H 6.183428 5.284374 5.831104 7.920505 14.595250 36 H 6.193192 4.690784 4.155914 2.550956 9.728759 37 H 9.172809 8.835696 7.643397 3.343063 7.687192 38 H 11.079016 10.452257 9.346220 4.062597 5.620612 39 H 13.357091 12.526670 11.511104 5.814938 3.469814 40 H 12.638993 11.206632 10.576080 4.860929 3.507499 41 H 10.174645 8.801744 8.140357 2.478043 5.661380 42 H 4.212499 2.499951 2.051401 4.730148 11.928684 43 H 4.005089 3.240726 2.081375 4.580599 11.841670 11 12 13 14 15 11 C 0.000000 12 C 2.090135 0.000000 13 C 3.463092 2.511693 0.000000 14 C 4.250705 3.194441 1.549643 0.000000 15 C 3.967900 3.584462 2.535772 1.560868 0.000000 16 C 4.038878 3.683190 3.541538 2.555724 1.397192 17 C 4.417443 4.625671 4.669728 3.826927 2.396055 18 C 4.776369 5.391121 5.050306 4.357222 2.797295 19 C 4.686758 5.303084 4.397283 3.862709 2.429918 20 C 4.262896 4.455934 3.134705 2.585648 1.394966 21 C 5.598170 4.600242 2.496486 1.476210 2.443964 22 C 6.771312 5.488835 3.549948 2.561738 3.646256 23 C 8.782696 7.164216 5.587962 4.721830 5.884424 24 C 8.965458 7.586393 5.646285 4.782187 5.799200 25 C 10.323104 9.012130 6.966632 6.150914 7.075631 26 C 11.420087 9.965013 8.047002 7.275858 8.294002 27 C 12.685729 11.292440 9.290931 8.538740 9.491476 28 C 12.955059 11.743771 9.582873 8.827757 9.633533 29 C 12.006229 10.954995 8.702412 7.933943 8.614041 30 C 10.664993 9.583827 7.364090 6.560169 7.279671 31 C 14.326964 13.153014 10.956880 10.222952 10.988141 32 H 1.081665 3.134353 4.451115 5.204675 4.713677 33 H 3.150394 1.079671 2.838083 3.303151 3.993130 34 H 4.246633 3.468768 3.777808 2.778683 2.178029 35 H 5.519380 6.323056 6.120957 5.444624 3.884090 36 H 5.859773 5.205655 2.914615 2.195737 2.679128 37 H 9.623602 7.894274 6.499450 5.671348 6.851431 38 H 11.383994 9.784034 8.055506 7.312659 8.436061 39 H 13.548777 12.070492 10.152131 9.423384 10.430054 40 H 12.405566 11.508173 9.184189 8.436594 8.981262 41 H 9.970056 9.053842 6.768537 5.957496 6.530887 42 H 3.752109 3.336303 1.087649 2.183405 2.839197 43 H 4.128283 2.786164 1.092522 2.158284 3.473413 16 17 18 19 20 16 C 0.000000 17 C 1.388381 0.000000 18 C 2.434962 1.397531 0.000000 19 C 2.807098 2.399993 1.385849 0.000000 20 C 2.398080 2.726500 2.372211 1.370526 0.000000 21 C 3.573501 4.718061 5.022958 4.309428 3.016539 22 C 4.547361 5.741196 6.168181 5.555646 4.327912 23 C 6.516882 7.746133 8.350749 7.885142 6.707439 24 C 6.623240 7.747702 8.125523 7.492182 6.352366 25 C 7.933701 8.976763 9.239501 8.540579 7.471526 26 C 9.080467 10.170919 10.523713 9.878251 8.787333 27 C 10.307926 11.339621 11.605314 10.913982 9.876454 28 C 10.522630 11.447354 11.548771 10.775396 9.827564 29 C 9.558534 10.408080 10.397974 9.569058 8.676618 30 C 8.225183 9.126984 9.182892 8.377182 7.421314 31 C 11.884502 12.764372 12.806470 12.010982 11.113092 32 H 4.685307 4.771140 4.955960 4.949712 4.795499 33 H 4.020303 5.119742 6.044508 6.008943 5.068003 34 H 1.083571 2.134956 3.403544 3.889271 3.398528 35 H 3.399791 2.139611 1.090781 2.178313 3.380456 36 H 3.965552 4.890920 4.887603 3.938541 2.708797 37 H 7.382433 8.620496 9.303068 8.904700 7.739528 38 H 9.139192 10.301975 10.786373 10.219533 9.079912 39 H 11.205385 12.267602 12.591246 11.932948 10.876999 40 H 9.959700 10.705636 10.558920 9.675596 8.882658 41 H 7.530006 8.352122 8.297219 7.434579 6.532847 42 H 4.052438 4.997972 5.079840 4.172309 2.931842 43 H 4.394225 5.618550 6.097209 5.464989 4.170017 21 22 23 24 25 21 C 0.000000 22 C 1.381309 0.000000 23 C 3.790129 2.424033 0.000000 24 C 3.523438 2.222267 1.406197 0.000000 25 C 4.800568 3.603116 2.552821 1.468926 0.000000 26 C 6.010321 4.722513 3.019919 2.504990 1.401850 27 C 7.211248 5.982181 4.403844 3.774537 2.421417 28 C 7.409536 6.328069 5.212003 4.260069 2.791360 29 C 6.474264 5.551312 4.966086 3.754824 2.421991 30 C 5.108381 4.166994 3.790452 2.475903 1.402669 31 C 8.789739 7.742465 6.616520 5.690045 4.221362 32 H 6.513764 7.739572 9.812111 9.944302 11.279527 33 H 4.623566 5.265454 6.629986 7.230601 8.679632 34 H 3.890685 4.637177 6.312779 6.646418 8.019187 35 H 6.068417 7.180897 9.323555 9.068271 10.128521 36 H 1.084803 2.090567 4.457857 3.863210 4.920233 37 H 4.839199 3.488724 1.082401 2.239053 2.936290 38 H 6.185299 4.832000 2.717971 2.743351 2.167656 39 H 8.144316 6.870786 5.061510 4.652782 3.406537 40 H 6.963111 6.198292 5.912082 4.625075 3.407730 41 H 4.486683 3.782825 4.063389 2.666956 2.150867 42 H 2.684142 3.851006 6.027157 5.842779 7.036383 43 H 2.809781 3.496563 5.181722 5.384320 6.705239 26 27 28 29 30 26 C 0.000000 27 C 1.386961 0.000000 28 C 2.410310 1.401683 0.000000 29 C 2.795754 2.432868 1.402593 0.000000 30 C 2.421221 2.794458 2.409436 1.385840 0.000000 31 C 3.716810 2.450124 1.430003 2.451011 3.716052 32 H 12.411678 13.658423 13.874038 12.877802 11.552373 33 H 9.519746 10.877306 11.445332 10.765515 9.393446 34 H 9.054172 10.335373 10.687002 9.834358 8.481574 35 H 11.418671 12.459226 12.345531 11.168614 10.002673 36 H 6.236589 7.311453 7.307165 6.227218 4.928948 37 H 2.886096 4.215730 5.255503 5.293548 4.305079 38 H 1.084964 2.132248 3.387232 3.880571 3.411495 39 H 2.150195 1.084842 2.159083 3.414506 3.879268 40 H 3.880721 3.414323 2.159735 1.084995 2.150203 41 H 3.400312 3.879052 3.396998 2.147627 1.084669 42 H 8.193011 9.351200 9.501408 8.529888 7.247289 43 H 7.657338 8.922031 9.331106 8.574345 7.252219 31 32 33 34 35 31 C 0.000000 32 H 15.230369 0.000000 33 H 12.866560 4.166745 0.000000 34 H 12.075343 4.974938 3.552081 0.000000 35 H 13.563760 5.524228 7.000541 4.268714 0.000000 36 H 8.624748 6.674941 5.403982 4.520260 5.880927 37 H 6.586924 10.670406 7.254344 7.070927 10.263347 38 H 4.580265 12.410083 9.234001 8.988324 11.712984 39 H 2.672024 14.542743 11.590128 11.166945 13.452299 40 H 2.672675 13.223128 11.405234 10.334514 11.267265 41 H 4.595600 10.808198 8.973184 7.899512 9.094162 42 H 10.826033 4.595895 3.830198 4.518034 6.114092 43 H 10.708994 5.157586 2.775312 4.433022 7.174897 36 37 38 39 40 36 H 0.000000 37 H 5.537719 0.000000 38 H 6.581520 2.229106 0.000000 39 H 8.308546 4.664415 2.457164 0.000000 40 H 6.561659 6.317316 4.965497 4.308162 0.000000 41 H 4.134272 4.787055 4.305119 4.963880 2.482954 42 H 2.682624 6.999814 8.325965 10.260080 8.905267 43 H 3.383009 6.004271 7.564432 9.714577 9.145602 41 42 43 41 H 0.000000 42 H 6.559938 0.000000 43 H 6.792871 1.784435 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3384696 0.0578798 0.0550023 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2814.9375541402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2814.8928196212 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-92500.chk" B after Tr= 0.010008 -0.004033 0.000766 Rot= 1.000000 -0.000007 -0.000036 -0.000377 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.11D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2306 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3247 2739. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59112312 A.U. after 10 cycles NFock= 10 Conv=0.90D-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 0.000466383 -0.000286285 -0.000253910 2 9 0.000086900 0.000105955 0.000221994 3 9 -0.000111823 0.000103576 0.000027548 4 8 -0.000122266 -0.000681752 0.000524308 5 1 0.000153081 0.000009364 0.000038027 6 7 0.000054648 -0.000612987 0.000180192 7 7 0.000119569 0.000755919 0.000241020 8 7 0.000002156 0.000105286 -0.000434950 9 7 0.000065736 0.000029390 -0.000085278 10 7 -0.000102048 0.000995720 -0.000303597 11 6 -0.000251583 -0.000401586 0.001038927 12 6 0.000001253 -0.000031053 -0.000808329 13 6 0.000246789 0.000040958 -0.000101449 14 6 0.000191243 0.000749188 -0.000464877 15 6 -0.000177370 -0.000461254 -0.000094325 16 6 -0.000021634 0.000200898 0.000030341 17 6 -0.000072261 -0.000391908 -0.000218929 18 6 0.000053366 0.000579426 -0.000002470 19 6 0.000127441 -0.000710197 0.000105480 20 6 -0.000298086 0.000686758 -0.000030595 21 6 -0.000061301 0.000009579 0.000180744 22 6 -0.000305373 0.000280450 0.000040808 23 6 -0.000456457 0.000132437 0.000012588 24 6 0.000380043 -0.000148442 -0.000138900 25 6 0.000054972 -0.000021901 0.000010080 26 6 -0.000074247 0.000052621 0.000159517 27 6 0.000036624 -0.000220340 0.000137742 28 6 -0.000149915 0.001304694 -0.000385143 29 6 0.000099346 -0.000192057 -0.000275057 30 6 -0.000081689 0.000265723 0.000075200 31 6 0.000222289 -0.002162286 0.000661893 32 1 -0.000027824 -0.000030335 0.000136717 33 1 0.000026705 0.000013621 -0.000083881 34 1 -0.000007764 0.000050424 -0.000156201 35 1 0.000028714 -0.000021505 0.000040902 36 1 -0.000013439 0.000018978 0.000009667 37 1 -0.000042021 0.000032089 -0.000011909 38 1 -0.000020786 0.000030127 0.000047136 39 1 0.000001203 -0.000001563 -0.000004733 40 1 0.000005409 0.000008016 -0.000023870 41 1 0.000004535 -0.000033149 0.000012309 42 1 -0.000009163 -0.000138548 0.000052522 43 1 -0.000021358 -0.000014047 -0.000107262 ------------------------------------------------------------------- Cartesian Forces: Max 0.002162286 RMS 0.000357065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002296090 RMS 0.000244682 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= -2.33D-05 DEPred=-7.45D-05 R= 3.13D-01 Trust test= 3.13D-01 RLast= 5.82D-02 DXMaxT set to 3.83D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00252 0.00873 0.01139 0.01161 0.01210 Eigenvalues --- 0.01302 0.01428 0.01575 0.01683 0.01709 Eigenvalues --- 0.01778 0.01793 0.01826 0.02012 0.02021 Eigenvalues --- 0.02062 0.02065 0.02106 0.02124 0.02128 Eigenvalues --- 0.02133 0.02166 0.02166 0.02181 0.02187 Eigenvalues --- 0.02197 0.02200 0.02241 0.02261 0.02266 Eigenvalues --- 0.02339 0.02442 0.02492 0.02517 0.02649 Eigenvalues --- 0.02993 0.04497 0.05489 0.06689 0.06847 Eigenvalues --- 0.07117 0.07852 0.09177 0.12027 0.12720 Eigenvalues --- 0.15433 0.15989 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16017 0.16037 Eigenvalues --- 0.16185 0.17185 0.18885 0.21291 0.22048 Eigenvalues --- 0.22114 0.22994 0.23405 0.23465 0.23621 Eigenvalues --- 0.23733 0.23989 0.24324 0.24875 0.24943 Eigenvalues --- 0.24965 0.24996 0.24998 0.25490 0.25803 Eigenvalues --- 0.26951 0.27432 0.27919 0.31050 0.33816 Eigenvalues --- 0.34354 0.34400 0.34890 0.35005 0.35224 Eigenvalues --- 0.35279 0.35307 0.35355 0.35378 0.35533 Eigenvalues --- 0.35731 0.35778 0.35872 0.35953 0.37165 Eigenvalues --- 0.40200 0.40985 0.41543 0.42307 0.42604 Eigenvalues --- 0.43368 0.43592 0.44277 0.45319 0.45432 Eigenvalues --- 0.45861 0.46517 0.46611 0.46677 0.47950 Eigenvalues --- 0.48418 0.49390 0.51038 0.51658 0.52170 Eigenvalues --- 0.53322 0.53881 0.54205 0.55721 0.56489 Eigenvalues --- 0.59614 0.64155 1.26126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.39550450D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68072 0.22764 0.09164 Iteration 1 RMS(Cart)= 0.00790469 RMS(Int)= 0.00006275 Iteration 2 RMS(Cart)= 0.00006829 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35710 0.00017 -0.00068 0.00159 0.00091 3.35801 R2 3.18165 0.00011 -0.00079 0.00156 0.00077 3.18242 R3 2.55283 -0.00025 0.00057 -0.00128 -0.00071 2.55211 R4 2.60011 -0.00000 -0.00021 0.00076 0.00054 2.60065 R5 1.82767 -0.00015 -0.00047 0.00085 0.00037 1.82804 R6 2.66336 0.00062 -0.00040 0.00142 0.00102 2.66438 R7 2.56857 0.00016 0.00016 -0.00024 -0.00007 2.56850 R8 2.49670 -0.00087 -0.00001 -0.00045 -0.00046 2.49625 R9 2.55429 -0.00045 -0.00040 0.00058 0.00018 2.55447 R10 2.49528 -0.00015 -0.00003 -0.00004 -0.00006 2.49522 R11 2.54324 0.00040 -0.00014 0.00054 0.00040 2.54364 R12 2.71979 -0.00023 0.00026 -0.00076 -0.00050 2.71929 R13 2.53791 -0.00019 0.00014 -0.00039 -0.00025 2.53766 R14 2.52653 -0.00004 0.00026 -0.00074 -0.00048 2.52605 R15 2.19759 0.00006 0.00010 -0.00018 -0.00008 2.19750 R16 2.04405 -0.00014 -0.00015 0.00018 0.00003 2.04408 R17 2.04028 -0.00006 -0.00016 0.00026 0.00010 2.04038 R18 2.92840 0.00008 0.00000 0.00013 0.00013 2.92853 R19 2.05536 -0.00012 -0.00019 0.00026 0.00007 2.05543 R20 2.06457 -0.00007 -0.00016 0.00022 0.00006 2.06463 R21 2.94961 0.00033 0.00144 -0.00235 -0.00091 2.94870 R22 2.78963 -0.00009 -0.00058 0.00122 0.00064 2.79027 R23 2.64031 0.00007 -0.00003 0.00013 0.00009 2.64040 R24 2.63610 0.00041 0.00025 0.00009 0.00034 2.63644 R25 2.62366 0.00000 -0.00013 0.00027 0.00013 2.62379 R26 2.04765 -0.00005 -0.00014 0.00026 0.00012 2.04778 R27 2.64095 0.00019 0.00005 0.00003 0.00007 2.64102 R28 2.61887 -0.00031 0.00057 -0.00130 -0.00073 2.61814 R29 2.06128 -0.00005 0.00000 -0.00004 -0.00004 2.06123 R30 2.58992 -0.00045 0.00037 -0.00107 -0.00069 2.58923 R31 2.61030 -0.00033 0.00016 -0.00085 -0.00069 2.60961 R32 2.04998 0.00002 -0.00001 -0.00007 -0.00008 2.04990 R33 2.65733 -0.00007 0.00024 -0.00038 -0.00014 2.65719 R34 2.04544 -0.00003 -0.00001 -0.00003 -0.00003 2.04541 R35 2.77587 0.00011 0.00006 -0.00002 0.00005 2.77591 R36 2.64911 0.00012 0.00014 -0.00018 -0.00005 2.64907 R37 2.65066 0.00012 -0.00004 0.00024 0.00020 2.65086 R38 2.62098 -0.00016 0.00008 -0.00034 -0.00025 2.62073 R39 2.05028 -0.00004 -0.00020 0.00035 0.00015 2.05044 R40 2.64880 0.00004 0.00000 0.00007 0.00007 2.64887 R41 2.05005 -0.00000 -0.00012 0.00025 0.00012 2.05018 R42 2.65052 0.00012 0.00009 -0.00007 0.00002 2.65053 R43 2.70231 -0.00010 -0.00011 0.00010 -0.00000 2.70231 R44 2.61886 -0.00014 0.00003 -0.00023 -0.00020 2.61866 R45 2.05034 0.00000 -0.00013 0.00027 0.00014 2.05049 R46 2.04973 -0.00003 -0.00007 0.00011 0.00003 2.04976 A1 1.55162 -0.00022 0.00014 -0.00072 -0.00058 1.55104 A2 1.90409 0.00003 0.00114 -0.00219 -0.00104 1.90305 A3 1.78846 -0.00051 -0.00117 0.00172 0.00055 1.78900 A4 1.78653 -0.00082 -0.00134 0.00166 0.00032 1.78685 A5 1.91616 0.00041 0.00081 -0.00107 -0.00025 1.91591 A6 2.11198 -0.00040 0.00003 -0.00071 -0.00068 2.11130 A7 2.24748 -0.00000 -0.00080 0.00176 0.00096 2.24845 A8 1.95538 -0.00016 -0.00015 -0.00013 -0.00028 1.95509 A9 2.00897 0.00083 0.00149 -0.00193 -0.00044 2.00853 A10 2.15184 -0.00038 -0.00071 0.00098 0.00027 2.15211 A11 2.12235 -0.00045 -0.00078 0.00092 0.00014 2.12249 A12 1.92456 0.00009 0.00020 -0.00038 -0.00018 1.92438 A13 2.22007 -0.00011 -0.00003 -0.00009 -0.00012 2.21995 A14 2.13856 0.00003 -0.00017 0.00047 0.00030 2.13886 A15 1.92961 -0.00007 0.00003 -0.00029 -0.00026 1.92936 A16 1.88038 0.00007 0.00008 0.00018 0.00026 1.88063 A17 1.91698 -0.00004 -0.00029 0.00033 0.00004 1.91702 A18 1.92933 0.00005 0.00066 -0.00126 -0.00059 1.92874 A19 1.89019 0.00001 -0.00009 0.00022 0.00013 1.89032 A20 1.91753 -0.00001 -0.00040 0.00083 0.00043 1.91796 A21 1.82918 -0.00023 -0.00042 0.00026 -0.00016 1.82901 A22 1.95550 0.00029 0.00062 -0.00051 0.00012 1.95562 A23 1.96347 -0.00022 0.00031 -0.00298 -0.00266 1.96081 A24 1.90623 0.00023 0.00025 0.00058 0.00084 1.90707 A25 1.94019 0.00013 -0.00065 0.00143 0.00078 1.94096 A26 1.86980 -0.00018 -0.00013 0.00128 0.00115 1.87095 A27 2.08448 0.00033 -0.00074 0.00134 0.00060 2.08508 A28 2.12813 -0.00012 0.00106 -0.00144 -0.00038 2.12775 A29 2.06609 -0.00021 -0.00020 -0.00014 -0.00033 2.06576 A30 2.07119 0.00010 0.00021 -0.00019 0.00002 2.07121 A31 2.13437 0.00008 -0.00030 0.00070 0.00041 2.13478 A32 2.07603 -0.00019 0.00021 -0.00080 -0.00059 2.07544 A33 2.06543 -0.00002 -0.00017 0.00021 0.00004 2.06548 A34 2.09010 0.00005 0.00042 -0.00084 -0.00042 2.08969 A35 2.12685 -0.00003 -0.00029 0.00072 0.00042 2.12728 A36 2.07941 -0.00017 0.00070 -0.00160 -0.00091 2.07851 A37 2.06087 0.00009 -0.00050 0.00114 0.00064 2.06150 A38 2.14205 0.00008 -0.00019 0.00047 0.00028 2.14233 A39 2.07298 0.00037 -0.00102 0.00221 0.00119 2.07417 A40 2.04693 0.00017 0.00028 -0.00009 0.00019 2.04712 A41 2.08923 -0.00011 -0.00090 0.00099 0.00009 2.08932 A42 2.14604 -0.00007 0.00056 -0.00083 -0.00027 2.14577 A43 2.22302 -0.00064 0.00009 -0.00205 -0.00196 2.22106 A44 2.04597 0.00033 0.00002 0.00105 0.00107 2.04705 A45 2.01418 0.00031 -0.00011 0.00100 0.00089 2.01507 A46 1.96813 0.00023 0.00012 0.00031 0.00043 1.96856 A47 2.19558 -0.00044 -0.00001 -0.00100 -0.00101 2.19457 A48 2.11799 0.00021 -0.00013 0.00064 0.00052 2.11851 A49 1.95131 0.00008 0.00019 -0.00017 0.00002 1.95133 A50 2.10175 -0.00002 -0.00048 0.00097 0.00049 2.10223 A51 2.22995 -0.00006 0.00030 -0.00074 -0.00044 2.22951 A52 1.99822 0.00008 -0.00032 0.00078 0.00046 1.99869 A53 2.09962 -0.00003 0.00027 -0.00058 -0.00031 2.09931 A54 2.18527 -0.00005 0.00004 -0.00022 -0.00018 2.18510 A55 2.12063 -0.00000 -0.00024 0.00044 0.00020 2.12083 A56 2.07890 0.00001 0.00005 -0.00009 -0.00004 2.07886 A57 2.08366 -0.00001 0.00019 -0.00035 -0.00016 2.08350 A58 2.10336 0.00007 -0.00008 0.00023 0.00015 2.10351 A59 2.10790 0.00001 0.00020 -0.00032 -0.00011 2.10779 A60 2.07185 -0.00008 -0.00012 0.00008 -0.00004 2.07181 A61 2.08762 -0.00007 -0.00024 0.00036 0.00012 2.08774 A62 2.10138 0.00003 -0.00012 0.00025 0.00013 2.10151 A63 2.09418 0.00004 0.00036 -0.00061 -0.00025 2.09393 A64 2.10054 0.00003 0.00040 -0.00073 -0.00033 2.10021 A65 2.09125 -0.00051 -0.00032 -0.00004 -0.00036 2.09090 A66 2.09140 0.00048 -0.00009 0.00077 0.00068 2.09208 A67 2.08663 0.00004 -0.00027 0.00057 0.00030 2.08693 A68 2.09370 0.00000 0.00037 -0.00069 -0.00032 2.09338 A69 2.10285 -0.00005 -0.00011 0.00012 0.00001 2.10287 A70 2.10456 -0.00006 -0.00001 -0.00009 -0.00009 2.10447 A71 2.07959 0.00001 0.00032 -0.00061 -0.00029 2.07929 A72 2.09903 0.00005 -0.00032 0.00070 0.00039 2.09942 A73 3.11575 0.00230 0.01240 0.01816 0.03055 3.14630 A74 3.14046 0.00007 0.00076 -0.00084 -0.00008 3.14037 D1 -0.01227 0.00021 0.00082 0.00513 0.00595 -0.00632 D2 3.07134 0.00014 0.00045 0.00415 0.00460 3.07594 D3 0.00650 -0.00024 -0.00104 -0.00524 -0.00627 0.00023 D4 3.12958 -0.00007 0.00011 -0.00238 -0.00226 3.12732 D5 -2.88544 -0.00015 -0.00275 0.00465 0.00190 -2.88354 D6 -0.82044 0.00014 -0.00238 0.00524 0.00287 -0.81757 D7 1.28749 -0.00004 -0.00186 0.00440 0.00254 1.29003 D8 0.00249 0.00006 -0.00018 0.00208 0.00190 0.00439 D9 3.13536 0.00001 0.00034 -0.00066 -0.00032 3.13503 D10 -0.01001 -0.00004 0.00011 -0.00131 -0.00120 -0.01121 D11 3.13037 -0.00001 0.00081 -0.00188 -0.00107 3.12930 D12 -0.01181 0.00002 -0.00009 0.00098 0.00089 -0.01093 D13 -3.03267 0.00001 -0.00043 0.00104 0.00061 -3.03206 D14 0.00577 -0.00005 0.00017 -0.00192 -0.00175 0.00402 D15 -3.12726 -0.00000 -0.00034 0.00077 0.00043 -3.12683 D16 0.01445 0.00002 -0.00000 0.00023 0.00022 0.01467 D17 -3.12600 -0.00001 -0.00066 0.00076 0.00010 -3.12590 D18 3.02325 0.00000 0.00045 -0.00008 0.00037 3.02362 D19 -0.11720 -0.00003 -0.00021 0.00045 0.00025 -0.11695 D20 1.75581 0.00008 0.00121 -0.00148 -0.00027 1.75554 D21 -0.35418 0.00002 0.00033 0.00011 0.00045 -0.35374 D22 -2.44244 0.00002 0.00093 -0.00118 -0.00025 -2.44268 D23 -1.23991 0.00004 0.00067 -0.00115 -0.00048 -1.24039 D24 2.93328 -0.00002 -0.00021 0.00045 0.00024 2.93352 D25 0.84503 -0.00002 0.00039 -0.00084 -0.00045 0.84457 D26 0.01475 -0.00012 -0.00035 -0.00352 -0.00387 0.01088 D27 -3.07178 -0.00003 -0.00000 -0.00252 -0.00252 -3.07431 D28 -0.00990 -0.00006 -0.00046 -0.00054 -0.00101 -0.01091 D29 -3.13938 0.00001 0.00034 0.00021 0.00055 -3.13882 D30 1.20342 0.00018 0.00053 0.00477 0.00530 1.20872 D31 -0.89470 -0.00015 -0.00010 0.00493 0.00483 -0.88987 D32 -2.95420 -0.00016 0.00029 0.00213 0.00242 -2.95178 D33 -2.99915 0.00025 0.00106 0.00401 0.00507 -2.99407 D34 1.18592 -0.00008 0.00044 0.00416 0.00460 1.19052 D35 -0.87358 -0.00009 0.00083 0.00137 0.00219 -0.87138 D36 -0.89762 0.00027 0.00092 0.00440 0.00532 -0.89229 D37 -2.99573 -0.00006 0.00029 0.00456 0.00485 -2.99088 D38 1.22796 -0.00007 0.00068 0.00176 0.00244 1.23040 D39 -0.06925 -0.00024 0.00102 -0.01020 -0.00918 -0.07843 D40 -3.10758 -0.00028 -0.00035 -0.00751 -0.00786 -3.11544 D41 1.94945 -0.00021 0.00102 -0.00982 -0.00880 1.94066 D42 -1.08888 -0.00026 -0.00034 -0.00713 -0.00748 -1.09635 D43 -2.23058 -0.00003 0.00031 -0.00702 -0.00672 -2.23730 D44 1.01427 -0.00007 -0.00106 -0.00434 -0.00539 1.00888 D45 0.13783 -0.00018 -0.00092 0.00025 -0.00068 0.13716 D46 -3.00901 -0.00017 -0.00098 0.00027 -0.00071 -3.00972 D47 -1.90750 0.00017 -0.00016 0.00090 0.00074 -1.90676 D48 1.22885 0.00018 -0.00022 0.00092 0.00070 1.22955 D49 2.29427 -0.00008 -0.00002 -0.00141 -0.00143 2.29283 D50 -0.85257 -0.00007 -0.00008 -0.00139 -0.00147 -0.85404 D51 -3.06758 0.00001 -0.00154 0.00322 0.00168 -3.06590 D52 0.01257 -0.00004 0.00096 -0.00233 -0.00138 0.01119 D53 -0.02558 0.00006 -0.00015 0.00054 0.00040 -0.02518 D54 3.05457 0.00000 0.00235 -0.00500 -0.00265 3.05191 D55 0.01784 -0.00005 0.00301 -0.00564 -0.00264 0.01520 D56 3.11170 -0.00001 0.00161 -0.00409 -0.00248 3.10921 D57 -3.02153 -0.00012 0.00168 -0.00307 -0.00138 -3.02292 D58 0.07232 -0.00008 0.00028 -0.00151 -0.00123 0.07109 D59 3.13486 0.00002 0.00078 -0.00135 -0.00057 3.13429 D60 -0.04972 -0.00000 -0.00029 0.00108 0.00079 -0.04893 D61 0.05263 0.00006 -0.00161 0.00395 0.00234 0.05496 D62 -3.13195 0.00004 -0.00269 0.00639 0.00370 -3.12825 D63 -3.10388 -0.00006 -0.00042 0.00056 0.00014 -3.10374 D64 0.08088 -0.00002 -0.00050 0.00049 -0.00001 0.08087 D65 0.08130 -0.00003 0.00069 -0.00194 -0.00125 0.08004 D66 -3.01714 0.00000 0.00061 -0.00201 -0.00140 -3.01854 D67 -0.03518 0.00001 -0.00057 0.00103 0.00046 -0.03472 D68 3.06114 -0.00002 -0.00049 0.00112 0.00062 3.06176 D69 3.05145 0.00009 -0.00131 0.00226 0.00094 3.05239 D70 -0.04130 0.00004 0.00008 0.00070 0.00078 -0.04052 D71 0.07051 0.00000 0.00129 -0.00278 -0.00149 0.06903 D72 -3.13368 -0.00007 0.00090 -0.00386 -0.00296 -3.13664 D73 -3.06592 -0.00001 0.00135 -0.00281 -0.00145 -3.06737 D74 0.01307 -0.00008 0.00096 -0.00389 -0.00293 0.01015 D75 0.00036 0.00023 0.00111 0.00455 0.00566 0.00601 D76 3.12915 0.00015 0.00026 0.00375 0.00401 3.13316 D77 -3.12105 0.00004 -0.00015 0.00142 0.00127 -3.11977 D78 0.00775 -0.00004 -0.00099 0.00062 -0.00037 0.00737 D79 -2.97457 -0.00006 -0.00015 -0.00155 -0.00170 -2.97626 D80 0.16409 -0.00005 -0.00009 -0.00138 -0.00147 0.16262 D81 0.18052 0.00003 0.00075 -0.00072 0.00003 0.18055 D82 -2.96401 0.00004 0.00081 -0.00055 0.00026 -2.96375 D83 -3.13980 0.00000 -0.00010 0.00030 0.00020 -3.13960 D84 0.01479 0.00000 -0.00028 0.00064 0.00037 0.01516 D85 0.00474 -0.00001 -0.00016 0.00013 -0.00003 0.00472 D86 -3.12385 -0.00001 -0.00033 0.00047 0.00014 -3.12371 D87 3.13983 -0.00001 0.00008 -0.00031 -0.00022 3.13961 D88 0.00086 -0.00001 0.00027 -0.00070 -0.00042 0.00044 D89 -0.00464 0.00000 0.00014 -0.00014 -0.00000 -0.00464 D90 3.13958 0.00000 0.00032 -0.00053 -0.00020 3.13938 D91 -0.00165 0.00001 0.00008 -0.00001 0.00007 -0.00158 D92 -3.13883 -0.00000 -0.00001 0.00001 0.00000 -3.13883 D93 3.12721 0.00001 0.00025 -0.00035 -0.00010 3.12711 D94 -0.00997 -0.00000 0.00016 -0.00033 -0.00016 -0.01013 D95 -0.00160 -0.00000 0.00002 -0.00011 -0.00008 -0.00168 D96 -3.14129 -0.00001 -0.00006 -0.00009 -0.00014 -3.14143 D97 3.13560 0.00000 0.00011 -0.00013 -0.00002 3.13558 D98 -0.00409 -0.00000 0.00003 -0.00010 -0.00008 -0.00417 D99 0.00170 0.00000 -0.00005 0.00010 0.00006 0.00176 D100 3.14145 -0.00000 -0.00011 0.00017 0.00006 3.14152 D101 3.14139 0.00001 0.00003 0.00008 0.00011 3.14151 D102 -0.00205 0.00001 -0.00003 0.00015 0.00012 -0.00192 D103 0.00144 -0.00000 -0.00003 0.00002 -0.00001 0.00143 D104 3.14038 -0.00000 -0.00022 0.00041 0.00019 3.14057 D105 -3.13830 0.00000 0.00003 -0.00005 -0.00002 -3.13832 D106 0.00064 0.00000 -0.00016 0.00034 0.00018 0.00082 Item Value Threshold Converged? Maximum Force 0.002296 0.000002 NO RMS Force 0.000245 0.000001 NO Maximum Displacement 0.045774 0.000006 NO RMS Displacement 0.007903 0.000004 NO Predicted change in Energy=-4.697639D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178018 5.335464 7.760024 2 9 0 -0.091995 7.416926 1.266838 3 9 0 2.976145 10.131525 4.857491 4 8 0 2.671785 5.906035 5.075165 5 1 0 1.722040 5.732219 5.015533 6 7 0 4.854523 6.189936 1.565288 7 7 0 4.826849 8.203018 2.594425 8 7 0 4.675724 7.206211 3.494876 9 7 0 1.863497 7.717408 8.778386 10 7 0 -0.057735 9.153809 15.987363 11 6 0 4.932569 7.542477 1.456007 12 6 0 4.683831 6.017335 2.863748 13 6 0 4.388697 7.492779 4.875518 14 6 0 2.879659 7.297382 5.169172 15 6 0 2.043450 8.087149 4.114737 16 6 0 1.291020 7.385848 3.169059 17 6 0 0.626323 8.101993 2.182594 18 6 0 0.643433 9.498984 2.146222 19 6 0 1.420709 10.187211 3.063659 20 6 0 2.116927 9.476061 4.005403 21 6 0 2.520845 7.830045 6.498726 22 6 0 2.175824 7.107203 7.623656 23 6 0 1.764392 5.493380 9.384844 24 6 0 1.640558 6.841867 9.763560 25 6 0 1.280930 7.314375 11.107144 26 6 0 1.232832 6.440952 12.202560 27 6 0 0.888423 6.908816 13.461837 28 6 0 0.588359 8.266635 13.638232 29 6 0 0.637183 9.150067 12.549905 30 6 0 0.982416 8.671958 11.295915 31 6 0 0.232953 8.753261 14.935068 32 1 0 5.080694 8.054792 0.514933 33 1 0 4.563067 5.080845 3.387398 34 1 0 1.256096 6.303066 3.143962 35 1 0 0.007256 10.002019 1.416846 36 1 0 2.529312 8.907802 6.621516 37 1 0 1.613381 4.615843 10.000213 38 1 0 1.475500 5.389893 12.085480 39 1 0 0.854271 6.231698 14.308812 40 1 0 0.403613 10.199906 12.693640 41 1 0 1.022858 9.344703 10.446019 42 1 0 4.684535 8.521391 5.069175 43 1 0 4.954231 6.815708 5.520051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186579 0.000000 3 F 5.662501 5.447506 0.000000 4 O 2.788876 4.942127 4.242026 0.000000 5 H 2.810260 4.492402 4.577297 0.967358 0.000000 6 N 6.802100 5.105156 5.468366 4.142968 4.682536 7 N 6.474766 5.155139 3.502244 4.009303 4.648274 8 N 5.284858 5.266849 3.647293 2.864183 3.634460 9 N 2.609530 7.767728 4.737021 4.200983 4.256765 10 N 9.341705 14.822678 11.577323 11.707877 11.629958 11 C 7.224894 5.029692 4.701155 4.570273 5.123939 12 C 5.542343 5.226614 4.880345 2.991836 3.672012 13 C 4.226285 5.753688 2.993093 2.346360 3.198473 14 C 3.324747 4.906447 2.852862 1.409928 1.952798 15 C 4.569244 3.622134 2.366660 2.464647 2.541737 16 C 5.105664 2.352050 3.637195 2.780216 2.515896 17 C 6.416321 1.350520 4.098261 4.168107 3.852528 18 C 7.155741 2.376791 3.632166 5.059862 4.856424 19 C 6.794764 3.631986 2.374935 4.892834 4.873148 20 C 5.589764 4.076655 1.376205 3.767937 3.897775 21 C 2.816263 5.862615 2.863173 2.398151 2.690506 22 C 1.776982 6.756335 4.175967 2.860698 2.983086 23 C 1.684062 8.546825 6.593760 4.423458 4.376039 24 C 2.563645 8.690611 6.056002 4.890835 4.876651 25 C 3.990498 9.936150 7.061746 6.348439 6.309162 26 C 4.674570 11.058829 8.402946 7.290849 7.238438 27 C 6.053855 12.244892 9.422272 8.632625 8.568509 28 C 6.758115 12.419190 9.288744 9.123553 9.058667 29 C 6.314138 11.438666 8.099830 8.398518 8.344181 30 C 5.006415 10.164244 6.896275 7.014417 6.973687 31 C 8.182046 13.737245 10.534813 10.548569 10.475746 32 H 8.265084 5.265829 5.253547 5.587103 6.077031 33 H 4.987298 5.623491 5.494439 2.665791 3.338644 34 H 4.805645 2.565468 4.533415 2.427211 2.011405 35 H 8.168528 2.591343 4.546329 6.104104 5.841423 36 H 3.765795 6.145449 2.192930 3.379662 3.648999 37 H 2.419735 9.328784 7.663385 5.200088 5.109319 38 H 4.382473 11.117955 8.773759 7.130359 7.082522 39 H 6.741081 13.129862 10.442149 9.416457 9.347061 40 H 7.152055 11.771254 8.247899 9.034551 8.980635 41 H 4.962153 9.445453 5.972107 6.587069 6.559655 42 H 4.865535 6.204260 2.357104 3.300196 4.069242 43 H 3.862119 6.626890 3.917454 2.496996 3.446091 6 7 8 9 10 6 N 0.000000 7 N 2.261059 0.000000 8 N 2.188171 1.351767 0.000000 9 N 7.956645 6.874493 6.007115 0.000000 10 N 15.521310 14.287545 13.500407 7.597613 0.000000 11 C 1.359191 1.320411 2.082314 7.941476 15.448619 12 C 1.320956 2.206853 1.346037 6.769600 14.302069 13 C 3.587760 2.428951 1.438985 4.653974 12.083164 14 C 4.256114 3.352767 2.457118 3.772988 11.362564 15 C 4.242787 3.173655 2.844142 4.681742 12.104213 16 C 4.086667 3.674243 3.405092 5.648205 13.009755 17 C 4.681314 4.221876 4.349961 6.721829 13.861670 18 C 5.387073 4.402430 4.830636 6.974824 13.863187 19 C 5.478541 3.969761 4.434798 6.241321 13.048978 20 C 4.924146 3.309861 3.458366 5.092981 12.181968 21 C 5.698669 4.549762 3.749105 2.375215 9.921474 22 C 6.687348 5.789811 4.827642 1.342871 8.895447 23 C 8.436798 7.926574 6.789799 2.307361 7.766089 24 C 8.829851 7.962518 6.974338 1.336728 6.853101 25 C 10.250949 9.264428 8.335644 2.434119 5.384429 26 C 11.239716 10.408559 9.394833 3.708375 4.832172 27 C 12.560837 11.631286 10.666415 4.851732 3.509058 28 C 12.971848 11.829393 10.987208 5.054279 2.592861 29 C 12.133019 10.842592 10.103561 4.216718 3.506999 30 C 10.762842 9.524469 8.754722 2.832917 4.829469 31 C 14.376390 13.179459 12.369704 6.452627 1.162868 32 H 2.152228 2.100166 3.124764 8.874055 16.340360 33 H 2.152932 3.232081 2.131061 6.580417 14.024976 34 H 3.931118 4.081922 3.554246 5.840894 13.221416 35 H 6.168468 5.277459 5.824889 7.928262 14.595329 36 H 6.193452 4.689655 4.156727 2.551947 9.719692 37 H 9.172281 8.834020 7.642471 3.342922 7.696215 38 H 11.078462 10.451093 9.345530 4.062603 5.634054 39 H 13.356691 12.525748 11.510621 5.814765 3.491133 40 H 12.638461 11.204764 10.574990 4.860378 3.486513 41 H 10.173573 8.798939 8.138487 2.477047 5.648948 42 H 4.212102 2.499200 2.051388 4.728942 11.920399 43 H 4.005207 3.240392 2.081199 4.580660 11.838545 11 12 13 14 15 11 C 0.000000 12 C 2.090374 0.000000 13 C 3.462849 2.512222 0.000000 14 C 4.249953 3.195080 1.549712 0.000000 15 C 3.963903 3.580603 2.536187 1.560387 0.000000 16 C 4.027402 3.671132 3.538225 2.555788 1.397241 17 C 4.402811 4.612282 4.666738 3.826822 2.396174 18 C 4.764557 5.381593 5.049843 4.357291 2.797924 19 C 4.681061 5.298660 4.399062 3.861713 2.429575 20 C 4.262160 4.455913 3.138701 2.585103 1.395146 21 C 5.597153 4.601901 2.497483 1.476547 2.444874 22 C 6.769712 5.489502 3.549328 2.560477 3.645589 23 C 8.780809 7.163962 5.587360 4.719125 5.880436 24 C 8.963461 7.586091 5.645255 4.780301 5.798469 25 C 10.321383 9.011972 6.965860 6.149451 7.076183 26 C 11.418836 9.965052 8.046823 7.274205 8.293367 27 C 12.684502 11.292447 9.290737 8.537230 9.491619 28 C 12.953887 11.744009 9.582619 8.826919 9.635687 29 C 12.004552 10.954954 8.701533 7.933244 8.617391 30 C 10.663172 9.583786 7.363064 6.559419 7.282658 31 C 14.326112 13.153417 10.956896 10.222396 10.990958 32 H 1.081679 3.134592 4.450778 5.203860 4.710042 33 H 3.150625 1.079725 2.839424 3.304787 3.989405 34 H 4.231050 3.451018 3.771855 2.779586 2.178367 35 H 5.505414 6.312019 6.120107 5.444787 3.884769 36 H 5.858519 5.207454 2.916867 2.196702 2.682065 37 H 9.622144 7.894363 6.499356 5.668604 6.846440 38 H 11.382910 9.784039 8.055582 7.310643 8.433890 39 H 13.547888 12.070666 10.152317 9.421832 10.429574 40 H 12.403942 11.508299 9.183271 8.436414 8.986122 41 H 9.967656 9.053449 6.766755 5.956874 6.535149 42 H 3.751636 3.336796 1.087688 2.183065 2.841628 43 H 4.128573 2.786837 1.092555 2.158466 3.473343 16 17 18 19 20 16 C 0.000000 17 C 1.388452 0.000000 18 C 2.435345 1.397569 0.000000 19 C 2.806344 2.399054 1.385462 0.000000 20 C 2.398038 2.726280 2.372397 1.370160 0.000000 21 C 3.577214 4.721458 5.025368 4.308853 3.014826 22 C 4.550160 5.744190 6.170180 5.554297 4.325125 23 C 6.514714 7.744190 8.348596 7.880834 6.702568 24 C 6.626125 7.751622 8.128860 7.491884 6.349982 25 C 7.938414 8.983121 9.245380 8.542270 7.470375 26 C 9.082970 10.174804 10.527529 9.878727 8.785606 27 C 10.311688 11.345206 11.610863 10.915737 9.875429 28 C 10.529630 11.456885 11.558029 10.779750 9.828053 29 C 9.567667 10.420160 10.409534 9.574886 8.677812 30 C 8.233778 9.138068 9.193246 8.382012 7.421944 31 C 11.892363 12.775152 12.817144 12.016544 11.114377 32 H 4.674773 4.756547 4.943286 4.943553 4.794508 33 H 4.008366 5.106549 6.035230 6.004515 5.067884 34 H 1.083636 2.134709 3.403635 3.888462 3.398678 35 H 3.400389 2.140026 1.090758 2.178104 3.380528 36 H 3.971042 4.896400 4.892269 3.940081 2.708694 37 H 7.378449 8.616420 9.298981 8.899048 7.733888 38 H 9.138952 10.302609 10.787299 10.218147 9.077216 39 H 11.207895 12.271721 12.595563 11.934002 10.875681 40 H 9.971161 10.720678 10.573402 9.683552 8.885092 41 H 7.540767 8.365750 8.309897 7.440923 6.534200 42 H 4.051647 4.997733 5.082307 4.177273 2.938641 43 H 4.389913 5.614618 6.096365 5.466870 4.173958 21 22 23 24 25 21 C 0.000000 22 C 1.380944 0.000000 23 C 3.789710 2.423940 0.000000 24 C 3.522860 2.221735 1.406122 0.000000 25 C 4.800086 3.602561 2.552660 1.468950 0.000000 26 C 6.010181 4.722233 3.019929 2.505133 1.401825 27 C 7.210990 5.981732 4.403709 3.774578 2.421387 28 C 7.409296 6.327674 5.212035 4.260301 2.791570 29 C 6.473593 5.550553 4.965840 3.754766 2.421928 30 C 5.107701 4.166314 3.790388 2.475984 1.402776 31 C 8.789690 7.742158 6.616428 5.690279 4.221570 32 H 6.512228 7.737579 9.809894 9.941973 11.277472 33 H 4.627000 5.267915 6.631148 7.231715 8.680758 34 H 3.896883 4.643296 6.313681 6.652609 8.027181 35 H 6.071334 7.183810 9.322250 9.073140 10.136447 36 H 1.084763 2.090788 4.458628 3.863989 4.921212 37 H 4.838904 3.488731 1.082384 2.238733 2.935625 38 H 6.185379 4.831924 2.718015 2.743499 2.167632 39 H 8.144301 6.870541 5.061512 4.652942 3.406597 40 H 6.962462 6.197603 5.911957 4.625130 3.407778 41 H 4.485451 3.781728 4.063084 2.666738 2.150796 42 H 2.683865 3.849536 6.026698 5.841563 7.035517 43 H 2.812126 3.497094 5.182688 5.384096 6.705030 26 27 28 29 30 26 C 0.000000 27 C 1.386828 0.000000 28 C 2.410315 1.401722 0.000000 29 C 2.795487 2.432684 1.402602 0.000000 30 C 2.421177 2.794409 2.409568 1.385736 0.000000 31 C 3.716602 2.449904 1.430001 2.451502 3.716415 32 H 12.410123 13.656893 13.872525 12.875751 11.550167 33 H 9.520894 10.878364 11.446709 10.766739 9.394775 34 H 9.059677 10.342179 10.697252 9.846839 8.493580 35 H 11.424309 12.467003 12.357650 11.183364 10.015788 36 H 6.238129 7.312896 7.308399 6.227731 4.929352 37 H 2.885511 4.214988 5.254915 5.292739 4.304536 38 H 1.085045 2.132169 3.387285 3.880384 3.411525 39 H 2.150208 1.084906 2.159016 3.414346 3.879284 40 H 3.880528 3.414154 2.159612 1.085070 2.150180 41 H 3.400190 3.879018 3.397242 2.147782 1.084687 42 H 8.193148 9.351345 9.501174 8.528635 7.245734 43 H 7.658014 8.922524 9.331179 8.573505 7.251316 31 32 33 34 35 31 C 0.000000 32 H 15.229207 0.000000 33 H 12.867992 4.166936 0.000000 34 H 12.086376 4.960634 3.533998 0.000000 35 H 13.577653 5.508621 6.989738 4.269049 0.000000 36 H 8.626256 6.672896 5.407520 4.527595 5.886142 37 H 6.586092 10.668607 7.255769 7.069834 10.259859 38 H 4.579992 12.408734 9.234999 8.990705 11.715255 39 H 2.671425 14.541576 11.591243 11.172307 13.458661 40 H 2.673183 13.221101 11.406664 10.349321 11.285492 41 H 4.596229 10.805386 8.974279 7.913659 9.109855 42 H 10.826181 4.595190 3.831512 4.514599 6.116265 43 H 10.709208 5.157764 2.776862 4.425472 7.173661 36 37 38 39 40 36 H 0.000000 37 H 5.538541 0.000000 38 H 6.583397 2.228565 0.000000 39 H 8.310344 4.663825 2.457187 0.000000 40 H 6.561922 6.316633 4.965383 4.307963 0.000000 41 H 4.133655 4.786395 4.305026 4.963909 2.483272 42 H 2.684039 7.000031 8.326628 10.260825 8.903717 43 H 3.386785 6.006042 7.565671 9.715610 9.144469 41 42 43 41 H 0.000000 42 H 6.557147 0.000000 43 H 6.790925 1.784763 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3392811 0.0578700 0.0550078 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4211481837 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3763972550 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-92500.chk" B after Tr= 0.010755 -0.006377 0.004603 Rot= 1.000000 0.000159 -0.000009 -0.000393 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2519. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 963 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2519. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1936 9. Error on total polarization charges = 0.01000 SCF Done: E(RAPFD) = -1753.59116325 A.U. after 10 cycles NFock= 10 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 -0.000123197 -0.000188293 0.000142357 2 9 -0.000080816 -0.000100903 0.000048592 3 9 -0.000025044 -0.000013267 -0.000195139 4 8 -0.000225562 -0.000444811 0.000054704 5 1 0.000277358 -0.000004128 -0.000065207 6 7 -0.000155250 -0.000716259 -0.000152858 7 7 -0.000082888 0.000804442 0.000294068 8 7 0.000179307 0.000141967 -0.000771474 9 7 -0.000094276 0.000112902 -0.000230567 10 7 0.000021679 -0.000107808 0.000204857 11 6 0.000034194 -0.000467479 0.001228393 12 6 0.000027326 0.000099437 -0.000532588 13 6 0.000008973 0.000109015 -0.000010097 14 6 -0.000055653 0.000449951 -0.000011259 15 6 -0.000105945 -0.000145920 -0.000157015 16 6 0.000092574 0.000153667 -0.000076001 17 6 0.000053176 -0.000223632 -0.000201285 18 6 0.000022698 0.000335476 0.000007959 19 6 0.000131353 -0.000228873 0.000169082 20 6 -0.000172855 0.000405474 0.000172906 21 6 0.000156294 -0.000033012 -0.000068267 22 6 0.000141830 0.000070517 0.000104500 23 6 0.000086187 0.000087987 -0.000048791 24 6 0.000037079 -0.000197859 0.000111964 25 6 -0.000015707 0.000020550 0.000056535 26 6 0.000017798 -0.000151567 0.000031181 27 6 0.000014277 -0.000110007 0.000089547 28 6 0.000040205 -0.000179293 0.000132494 29 6 -0.000018994 0.000192253 -0.000035587 30 6 -0.000023317 0.000082901 0.000067693 31 6 -0.000041900 0.000234330 -0.000416234 32 1 -0.000050554 -0.000046954 0.000146618 33 1 0.000046615 0.000053483 -0.000067064 34 1 -0.000027726 0.000056337 0.000010826 35 1 0.000007529 -0.000048765 0.000034972 36 1 -0.000036427 -0.000014818 0.000002781 37 1 -0.000006157 0.000005383 -0.000024404 38 1 -0.000034828 0.000077423 0.000036098 39 1 0.000011124 -0.000002305 -0.000060114 40 1 0.000015099 -0.000029791 -0.000036524 41 1 -0.000023895 -0.000000987 0.000058587 42 1 0.000027319 -0.000090625 0.000022403 43 1 -0.000049000 0.000053864 -0.000068643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228393 RMS 0.000215751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000952194 RMS 0.000157880 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= -4.01D-05 DEPred=-4.70D-05 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 6.4395D-01 1.2660D-01 Trust test= 8.54D-01 RLast= 4.22D-02 DXMaxT set to 3.83D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00256 0.00788 0.01130 0.01161 0.01204 Eigenvalues --- 0.01332 0.01447 0.01575 0.01685 0.01708 Eigenvalues --- 0.01784 0.01795 0.01833 0.02017 0.02022 Eigenvalues --- 0.02062 0.02065 0.02103 0.02124 0.02132 Eigenvalues --- 0.02161 0.02166 0.02167 0.02174 0.02191 Eigenvalues --- 0.02197 0.02200 0.02242 0.02256 0.02287 Eigenvalues --- 0.02330 0.02445 0.02494 0.02518 0.02689 Eigenvalues --- 0.03244 0.04625 0.05497 0.06626 0.07053 Eigenvalues --- 0.07802 0.08399 0.09170 0.11819 0.12641 Eigenvalues --- 0.15648 0.15988 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16015 0.16078 Eigenvalues --- 0.16161 0.17312 0.18986 0.21960 0.22061 Eigenvalues --- 0.22568 0.23002 0.23433 0.23520 0.23611 Eigenvalues --- 0.23742 0.24035 0.24392 0.24937 0.24959 Eigenvalues --- 0.24995 0.24996 0.25359 0.25502 0.25891 Eigenvalues --- 0.26883 0.27907 0.29451 0.31980 0.33867 Eigenvalues --- 0.34336 0.34395 0.34897 0.35004 0.35239 Eigenvalues --- 0.35279 0.35308 0.35371 0.35411 0.35543 Eigenvalues --- 0.35730 0.35790 0.35921 0.36127 0.37018 Eigenvalues --- 0.40101 0.41026 0.41545 0.42208 0.42330 Eigenvalues --- 0.43230 0.43432 0.44255 0.45331 0.45391 Eigenvalues --- 0.46311 0.46523 0.46668 0.46977 0.47889 Eigenvalues --- 0.48551 0.49294 0.50960 0.51576 0.52191 Eigenvalues --- 0.53688 0.53889 0.54139 0.55647 0.56474 Eigenvalues --- 0.59797 0.65216 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.95901904D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05784 0.05935 -0.01416 -0.10304 Iteration 1 RMS(Cart)= 0.00582859 RMS(Int)= 0.00000799 Iteration 2 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35801 0.00017 0.00051 0.00015 0.00066 3.35867 R2 3.18242 -0.00006 0.00059 -0.00031 0.00029 3.18270 R3 2.55211 0.00006 -0.00040 0.00019 -0.00022 2.55190 R4 2.60065 -0.00014 0.00010 -0.00060 -0.00050 2.60015 R5 1.82804 -0.00027 0.00034 -0.00059 -0.00024 1.82780 R6 2.66438 0.00044 0.00026 0.00071 0.00097 2.66535 R7 2.56850 0.00018 -0.00012 0.00034 0.00022 2.56872 R8 2.49625 -0.00072 -0.00001 -0.00077 -0.00078 2.49546 R9 2.55447 -0.00056 0.00026 -0.00077 -0.00051 2.55396 R10 2.49522 -0.00011 0.00002 -0.00018 -0.00016 2.49506 R11 2.54364 0.00025 0.00010 0.00027 0.00037 2.54401 R12 2.71929 -0.00011 -0.00018 -0.00010 -0.00027 2.71901 R13 2.53766 0.00002 -0.00008 -0.00012 -0.00020 2.53746 R14 2.52605 0.00022 -0.00014 0.00049 0.00036 2.52641 R15 2.19750 0.00014 -0.00007 0.00013 0.00006 2.19756 R16 2.04408 -0.00016 0.00010 -0.00036 -0.00026 2.04382 R17 2.04038 -0.00008 0.00012 -0.00024 -0.00012 2.04026 R18 2.92853 -0.00004 -0.00002 -0.00011 -0.00012 2.92841 R19 2.05543 -0.00007 0.00014 -0.00025 -0.00010 2.05533 R20 2.06463 -0.00010 0.00011 -0.00030 -0.00018 2.06445 R21 2.94870 0.00027 -0.00106 0.00194 0.00088 2.94958 R22 2.79027 0.00003 0.00045 -0.00041 0.00004 2.79031 R23 2.64040 -0.00001 0.00002 -0.00007 -0.00005 2.64036 R24 2.63644 0.00022 -0.00022 0.00071 0.00049 2.63694 R25 2.62379 -0.00002 0.00009 -0.00008 0.00001 2.62380 R26 2.04778 -0.00006 0.00010 -0.00017 -0.00007 2.04771 R27 2.64102 0.00021 -0.00003 0.00054 0.00051 2.64153 R28 2.61814 0.00001 -0.00040 -0.00004 -0.00045 2.61770 R29 2.06123 -0.00005 -0.00000 -0.00013 -0.00013 2.06110 R30 2.58923 -0.00022 -0.00026 -0.00031 -0.00057 2.58866 R31 2.60961 0.00019 -0.00002 0.00027 0.00024 2.60985 R32 2.04990 -0.00001 0.00001 -0.00008 -0.00007 2.04984 R33 2.65719 -0.00006 -0.00020 -0.00016 -0.00036 2.65682 R34 2.04541 -0.00002 0.00001 -0.00006 -0.00006 2.04535 R35 2.77591 0.00014 -0.00004 0.00031 0.00027 2.77618 R36 2.64907 0.00009 -0.00009 0.00024 0.00014 2.64921 R37 2.65086 0.00011 0.00001 0.00021 0.00022 2.65108 R38 2.62073 -0.00003 -0.00005 -0.00007 -0.00012 2.62060 R39 2.05044 -0.00009 0.00014 -0.00027 -0.00013 2.05031 R40 2.64887 0.00008 -0.00002 0.00019 0.00017 2.64904 R41 2.05018 -0.00005 0.00009 -0.00015 -0.00006 2.05012 R42 2.65053 0.00007 -0.00006 0.00016 0.00010 2.65064 R43 2.70231 -0.00014 0.00008 -0.00034 -0.00025 2.70206 R44 2.61866 -0.00009 -0.00000 -0.00018 -0.00018 2.61848 R45 2.05049 -0.00004 0.00009 -0.00012 -0.00003 2.05045 R46 2.04976 -0.00005 0.00006 -0.00014 -0.00009 2.04968 A1 1.55104 0.00003 -0.00004 -0.00016 -0.00020 1.55084 A2 1.90305 0.00011 -0.00084 0.00106 0.00022 1.90327 A3 1.78900 -0.00069 0.00077 -0.00238 -0.00161 1.78739 A4 1.78685 -0.00091 0.00089 -0.00300 -0.00211 1.78473 A5 1.91591 0.00050 -0.00056 0.00163 0.00107 1.91698 A6 2.11130 -0.00030 0.00001 -0.00086 -0.00085 2.11045 A7 2.24845 -0.00021 0.00050 -0.00082 -0.00032 2.24813 A8 1.95509 0.00003 0.00019 -0.00021 -0.00002 1.95507 A9 2.00853 0.00095 -0.00098 0.00332 0.00234 2.01087 A10 2.15211 -0.00045 0.00046 -0.00151 -0.00104 2.15107 A11 2.12249 -0.00050 0.00052 -0.00179 -0.00127 2.12121 A12 1.92438 0.00015 -0.00012 0.00043 0.00031 1.92470 A13 2.21995 -0.00011 0.00001 -0.00030 -0.00030 2.21965 A14 2.13886 -0.00004 0.00011 -0.00013 -0.00002 2.13884 A15 1.92936 -0.00007 0.00001 -0.00018 -0.00017 1.92919 A16 1.88063 0.00005 0.00000 0.00073 0.00073 1.88137 A17 1.91702 -0.00002 0.00013 -0.00067 -0.00054 1.91648 A18 1.92874 0.00008 -0.00040 0.00100 0.00060 1.92934 A19 1.89032 -0.00002 -0.00003 -0.00047 -0.00050 1.88982 A20 1.91796 -0.00003 0.00028 -0.00041 -0.00013 1.91783 A21 1.82901 -0.00014 0.00025 -0.00128 -0.00103 1.82799 A22 1.95562 0.00005 -0.00058 0.00085 0.00027 1.95590 A23 1.96081 0.00007 0.00008 -0.00043 -0.00035 1.96047 A24 1.90707 0.00009 -0.00024 0.00064 0.00040 1.90747 A25 1.94096 -0.00008 0.00046 -0.00055 -0.00009 1.94087 A26 1.87095 0.00001 0.00002 0.00075 0.00078 1.87172 A27 2.08508 0.00003 0.00052 -0.00064 -0.00013 2.08495 A28 2.12775 0.00004 -0.00079 0.00094 0.00015 2.12790 A29 2.06576 -0.00007 0.00019 -0.00024 -0.00005 2.06571 A30 2.07121 0.00014 -0.00014 0.00072 0.00057 2.07178 A31 2.13478 -0.00006 0.00019 -0.00044 -0.00025 2.13452 A32 2.07544 -0.00008 -0.00013 -0.00017 -0.00030 2.07514 A33 2.06548 -0.00005 0.00013 -0.00022 -0.00009 2.06539 A34 2.08969 0.00017 -0.00028 0.00070 0.00042 2.09010 A35 2.12728 -0.00013 0.00017 -0.00056 -0.00038 2.12690 A36 2.07851 -0.00004 -0.00050 -0.00019 -0.00069 2.07782 A37 2.06150 -0.00001 0.00035 -0.00007 0.00028 2.06179 A38 2.14233 0.00005 0.00015 0.00025 0.00039 2.14272 A39 2.07417 0.00014 0.00078 0.00072 0.00151 2.07568 A40 2.04712 0.00012 -0.00021 0.00100 0.00079 2.04791 A41 2.08932 -0.00008 0.00072 -0.00068 0.00004 2.08936 A42 2.14577 -0.00005 -0.00048 -0.00049 -0.00097 2.14480 A43 2.22106 0.00028 0.00027 0.00022 0.00048 2.22155 A44 2.04705 -0.00013 -0.00019 0.00017 -0.00002 2.04702 A45 2.01507 -0.00016 -0.00007 -0.00039 -0.00046 2.01461 A46 1.96856 -0.00007 -0.00019 0.00019 0.00000 1.96857 A47 2.19457 0.00021 0.00020 0.00011 0.00032 2.19489 A48 2.11851 -0.00014 0.00002 -0.00033 -0.00031 2.11820 A49 1.95133 0.00007 -0.00016 0.00032 0.00015 1.95148 A50 2.10223 -0.00005 0.00035 -0.00048 -0.00013 2.10211 A51 2.22951 -0.00002 -0.00021 0.00017 -0.00003 2.22948 A52 1.99869 -0.00005 0.00021 -0.00016 0.00005 1.99874 A53 2.09931 0.00008 -0.00018 0.00018 0.00000 2.09932 A54 2.18510 -0.00003 -0.00002 -0.00004 -0.00006 2.18504 A55 2.12083 -0.00005 0.00018 -0.00029 -0.00012 2.12071 A56 2.07886 0.00004 -0.00003 0.00016 0.00013 2.07898 A57 2.08350 0.00001 -0.00014 0.00013 -0.00001 2.08348 A58 2.10351 -0.00002 0.00008 -0.00007 0.00001 2.10352 A59 2.10779 0.00004 -0.00016 0.00025 0.00010 2.10789 A60 2.07181 -0.00002 0.00007 -0.00018 -0.00011 2.07170 A61 2.08774 -0.00005 0.00015 -0.00026 -0.00010 2.08764 A62 2.10151 -0.00002 0.00011 -0.00019 -0.00008 2.10143 A63 2.09393 0.00006 -0.00026 0.00045 0.00019 2.09411 A64 2.10021 0.00009 -0.00030 0.00047 0.00017 2.10038 A65 2.09090 0.00003 0.00011 -0.00016 -0.00005 2.09084 A66 2.09208 -0.00012 0.00018 -0.00030 -0.00012 2.09196 A67 2.08693 -0.00007 0.00021 -0.00035 -0.00014 2.08680 A68 2.09338 0.00007 -0.00028 0.00046 0.00019 2.09357 A69 2.10287 -0.00000 0.00006 -0.00012 -0.00005 2.10281 A70 2.10447 0.00003 -0.00001 0.00008 0.00007 2.10453 A71 2.07929 0.00003 -0.00024 0.00030 0.00007 2.07936 A72 2.09942 -0.00006 0.00025 -0.00038 -0.00013 2.09929 A73 3.14630 -0.00039 -0.00065 -0.00439 -0.00504 3.14126 A74 3.14037 0.00007 0.00007 0.00260 0.00267 3.14304 D1 -0.00632 -0.00006 -0.00177 0.00048 -0.00129 -0.00761 D2 3.07594 -0.00004 -0.00118 0.00009 -0.00109 3.07486 D3 0.00023 0.00004 0.00196 -0.00123 0.00073 0.00096 D4 3.12732 0.00001 0.00025 -0.00021 0.00004 3.12736 D5 -2.88354 -0.00002 0.00231 -0.00059 0.00172 -2.88182 D6 -0.81757 0.00003 0.00188 -0.00015 0.00173 -0.81584 D7 1.29003 0.00013 0.00155 0.00113 0.00268 1.29270 D8 0.00439 -0.00008 -0.00042 -0.00129 -0.00171 0.00268 D9 3.13503 0.00003 -0.00020 0.00067 0.00047 3.13550 D10 -0.01121 0.00005 0.00028 0.00077 0.00105 -0.01016 D11 3.12930 0.00004 -0.00046 0.00135 0.00089 3.13019 D12 -0.01093 -0.00004 -0.00016 -0.00069 -0.00085 -0.01178 D13 -3.03206 -0.00001 0.00020 -0.00025 -0.00004 -3.03211 D14 0.00402 0.00008 0.00037 0.00125 0.00161 0.00563 D15 -3.12683 -0.00003 0.00015 -0.00068 -0.00052 -3.12736 D16 0.01467 0.00000 -0.00010 -0.00003 -0.00013 0.01454 D17 -3.12590 0.00001 0.00060 -0.00058 0.00002 -3.12588 D18 3.02362 -0.00004 -0.00055 -0.00051 -0.00105 3.02256 D19 -0.11695 -0.00003 0.00016 -0.00105 -0.00090 -0.11785 D20 1.75554 0.00008 -0.00071 0.00190 0.00119 1.75673 D21 -0.35374 -0.00000 -0.00023 0.00033 0.00010 -0.35364 D22 -2.44268 0.00001 -0.00065 0.00077 0.00012 -2.44256 D23 -1.24039 0.00007 -0.00018 0.00226 0.00208 -1.23831 D24 2.93352 -0.00002 0.00029 0.00069 0.00098 2.93450 D25 0.84457 -0.00001 -0.00013 0.00113 0.00101 0.84558 D26 0.01088 0.00006 0.00105 0.00045 0.00150 0.01239 D27 -3.07431 0.00003 0.00048 0.00080 0.00128 -3.07302 D28 -0.01091 -0.00003 0.00047 -0.00143 -0.00096 -0.01186 D29 -3.13882 -0.00003 -0.00044 -0.00030 -0.00074 -3.13957 D30 1.20872 -0.00004 -0.00248 -0.00146 -0.00394 1.20478 D31 -0.88987 -0.00007 -0.00181 -0.00208 -0.00389 -0.89376 D32 -2.95178 -0.00008 -0.00197 -0.00307 -0.00504 -2.95682 D33 -2.99407 0.00003 -0.00272 -0.00003 -0.00275 -2.99682 D34 1.19052 0.00000 -0.00206 -0.00064 -0.00270 1.18782 D35 -0.87138 -0.00001 -0.00221 -0.00164 -0.00385 -0.87523 D36 -0.89229 0.00004 -0.00263 -0.00023 -0.00286 -0.89515 D37 -2.99088 0.00001 -0.00197 -0.00084 -0.00281 -2.99369 D38 1.23040 -0.00001 -0.00212 -0.00184 -0.00396 1.22644 D39 -0.07843 0.00003 -0.00071 -0.00408 -0.00480 -0.08323 D40 -3.11544 0.00003 0.00023 -0.00468 -0.00445 -3.11989 D41 1.94066 -0.00005 -0.00089 -0.00476 -0.00565 1.93501 D42 -1.09635 -0.00005 0.00006 -0.00536 -0.00530 -1.10165 D43 -2.23730 -0.00009 -0.00046 -0.00462 -0.00508 -2.24237 D44 1.00888 -0.00009 0.00049 -0.00521 -0.00473 1.00416 D45 0.13716 -0.00006 0.00101 0.00049 0.00150 0.13865 D46 -3.00972 -0.00007 0.00104 -0.00021 0.00083 -3.00889 D47 -1.90676 0.00013 0.00033 0.00275 0.00308 -1.90369 D48 1.22955 0.00011 0.00036 0.00204 0.00241 1.23196 D49 2.29283 0.00006 0.00034 0.00182 0.00216 2.29499 D50 -0.85404 0.00004 0.00038 0.00111 0.00149 -0.85255 D51 -3.06590 -0.00000 0.00109 -0.00092 0.00017 -3.06572 D52 0.01119 0.00002 -0.00062 0.00113 0.00051 0.01170 D53 -0.02518 0.00001 0.00012 -0.00027 -0.00015 -0.02533 D54 3.05191 0.00003 -0.00159 0.00177 0.00019 3.05210 D55 0.01520 0.00010 -0.00192 0.00468 0.00277 0.01798 D56 3.10921 -0.00000 -0.00109 0.00051 -0.00057 3.10864 D57 -3.02292 0.00009 -0.00100 0.00412 0.00312 -3.01980 D58 0.07109 -0.00001 -0.00017 -0.00005 -0.00022 0.07087 D59 3.13429 0.00006 -0.00042 0.00197 0.00155 3.13584 D60 -0.04893 -0.00000 0.00014 -0.00013 0.00001 -0.04892 D61 0.05496 0.00003 0.00122 0.00000 0.00122 0.05619 D62 -3.12825 -0.00003 0.00178 -0.00209 -0.00032 -3.12857 D63 -3.10374 -0.00006 0.00015 -0.00131 -0.00115 -3.10489 D64 0.08087 -0.00004 0.00032 -0.00105 -0.00074 0.08013 D65 0.08004 0.00001 -0.00042 0.00084 0.00042 0.08046 D66 -3.01854 0.00003 -0.00026 0.00109 0.00083 -3.01770 D67 -0.03472 -0.00002 0.00039 -0.00115 -0.00076 -0.03548 D68 3.06176 -0.00004 0.00022 -0.00142 -0.00120 3.06057 D69 3.05239 -0.00008 0.00072 -0.00346 -0.00273 3.04966 D70 -0.04052 0.00002 -0.00009 0.00077 0.00067 -0.03984 D71 0.06903 -0.00002 -0.00094 0.00028 -0.00066 0.06837 D72 -3.13664 0.00001 -0.00031 -0.00012 -0.00042 -3.13707 D73 -3.06737 -0.00000 -0.00098 0.00098 -0.00000 -3.06737 D74 0.01015 0.00002 -0.00034 0.00058 0.00023 0.01038 D75 0.00601 -0.00001 -0.00186 0.00181 -0.00005 0.00596 D76 3.13316 -0.00002 -0.00090 0.00062 -0.00028 3.13288 D77 -3.11977 0.00002 0.00000 0.00070 0.00070 -3.11907 D78 0.00737 0.00001 0.00096 -0.00049 0.00048 0.00785 D79 -2.97626 -0.00001 0.00032 -0.00104 -0.00071 -2.97698 D80 0.16262 -0.00001 0.00026 -0.00090 -0.00065 0.16197 D81 0.18055 -0.00001 -0.00069 0.00022 -0.00047 0.18008 D82 -2.96375 -0.00001 -0.00076 0.00035 -0.00041 -2.96416 D83 -3.13960 -0.00000 0.00007 -0.00010 -0.00003 -3.13963 D84 0.01516 -0.00001 0.00019 -0.00027 -0.00009 0.01507 D85 0.00472 -0.00000 0.00013 -0.00023 -0.00010 0.00462 D86 -3.12371 -0.00001 0.00025 -0.00041 -0.00015 -3.12387 D87 3.13961 0.00001 -0.00004 0.00012 0.00007 3.13968 D88 0.00044 0.00001 -0.00017 0.00026 0.00009 0.00052 D89 -0.00464 0.00001 -0.00011 0.00025 0.00014 -0.00450 D90 3.13938 0.00001 -0.00024 0.00039 0.00015 3.13953 D91 -0.00158 0.00000 -0.00007 0.00012 0.00005 -0.00153 D92 -3.13883 -0.00000 -0.00000 -0.00006 -0.00006 -3.13889 D93 3.12711 0.00000 -0.00019 0.00029 0.00011 3.12722 D94 -0.01013 0.00000 -0.00012 0.00011 -0.00001 -0.01014 D95 -0.00168 -0.00000 -0.00003 -0.00002 -0.00004 -0.00173 D96 -3.14143 -0.00000 0.00003 -0.00020 -0.00017 3.14159 D97 3.13558 0.00000 -0.00009 0.00016 0.00007 3.13565 D98 -0.00417 -0.00000 -0.00004 -0.00002 -0.00005 -0.00422 D99 0.00176 0.00000 0.00005 0.00003 0.00008 0.00184 D100 3.14152 -0.00000 0.00008 -0.00012 -0.00004 3.14148 D101 3.14151 0.00001 -0.00000 0.00021 0.00021 -3.14147 D102 -0.00192 0.00000 0.00003 0.00006 0.00009 -0.00184 D103 0.00143 -0.00000 0.00001 -0.00015 -0.00013 0.00130 D104 3.14057 -0.00001 0.00015 -0.00029 -0.00014 3.14042 D105 -3.13832 -0.00000 -0.00002 0.00000 -0.00001 -3.13833 D106 0.00082 -0.00000 0.00012 -0.00014 -0.00002 0.00080 Item Value Threshold Converged? Maximum Force 0.000952 0.000002 NO RMS Force 0.000158 0.000001 NO Maximum Displacement 0.025709 0.000006 NO RMS Displacement 0.005828 0.000004 NO Predicted change in Energy=-9.766540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178053 5.336063 7.759631 2 9 0 -0.082280 7.419500 1.255727 3 9 0 2.965514 10.137112 4.861646 4 8 0 2.669695 5.908557 5.073248 5 1 0 1.720414 5.733956 5.010690 6 7 0 4.854801 6.180012 1.571936 7 7 0 4.828423 8.198232 2.594780 8 7 0 4.675186 7.204078 3.497396 9 7 0 1.860129 7.717970 8.777603 10 7 0 -0.051529 9.146978 15.991651 11 6 0 4.935639 7.532269 1.459761 12 6 0 4.682632 6.012750 2.870479 13 6 0 4.385851 7.495602 4.876366 14 6 0 2.876461 7.300534 5.168075 15 6 0 2.040994 8.090650 4.112625 16 6 0 1.294920 7.389320 3.161982 17 6 0 0.631073 8.105178 2.174731 18 6 0 0.642873 9.502589 2.142309 19 6 0 1.414465 10.190309 3.064555 20 6 0 2.109753 9.480389 4.007476 21 6 0 2.516518 7.831770 6.497919 22 6 0 2.173115 7.108125 7.622985 23 6 0 1.766609 5.493970 9.385164 24 6 0 1.640522 6.842147 9.763530 25 6 0 1.281642 7.314345 11.107578 26 6 0 1.236273 6.440865 12.203162 27 6 0 0.892630 6.908209 13.462770 28 6 0 0.590509 8.265643 13.639317 29 6 0 0.636552 9.149207 12.550904 30 6 0 0.980999 8.671539 11.296635 31 6 0 0.235692 8.751736 14.936367 32 1 0 5.085276 8.041188 0.517241 33 1 0 4.560148 5.078365 3.397345 34 1 0 1.264122 6.306519 3.133972 35 1 0 0.007092 10.005442 1.412567 36 1 0 2.523162 8.909430 6.621355 37 1 0 1.617804 4.616375 10.000936 38 1 0 1.480431 5.390235 12.085955 39 1 0 0.860566 6.231020 14.309729 40 1 0 0.401389 10.198659 12.694726 41 1 0 1.019168 9.344306 10.446708 42 1 0 4.681693 8.524587 5.067719 43 1 0 4.950021 6.820272 5.523749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.193788 0.000000 3 F 5.662904 5.447670 0.000000 4 O 2.790361 4.942649 4.244167 0.000000 5 H 2.815036 4.493386 4.578239 0.967230 0.000000 6 N 6.794468 5.100106 5.481809 4.136129 4.674225 7 N 6.472416 5.149223 3.516869 4.005686 4.644244 8 N 5.281269 5.263551 3.658803 2.860713 3.630702 9 N 2.609756 7.774359 4.733798 4.201383 4.259749 10 N 9.341321 14.836866 11.574107 11.709141 11.634862 11 C 7.219139 5.023332 4.715868 4.563796 5.116708 12 C 5.534856 5.224056 4.891176 2.985794 3.665101 13 C 4.225068 5.751436 2.999191 2.345776 3.197811 14 C 3.326122 4.906604 2.854470 1.410441 1.953300 15 C 4.572438 3.622237 2.367229 2.465682 2.542302 16 C 5.112159 2.351892 3.637321 2.781295 2.517737 17 C 6.422792 1.350406 4.098522 4.169236 3.853833 18 C 7.160378 2.377212 3.632089 5.061172 4.857087 19 C 6.796360 3.631734 2.374472 4.893245 4.872385 20 C 5.590955 4.077302 1.375942 3.769269 3.897921 21 C 2.816919 5.865518 2.862444 2.398312 2.691924 22 C 1.777329 6.762081 4.174644 2.861243 2.986195 23 C 1.684214 8.556506 6.592295 4.424937 4.381295 24 C 2.563755 8.699660 6.053170 4.891782 4.880979 25 C 3.990728 9.946372 7.057982 6.349494 6.313652 26 C 4.674667 11.069898 8.399427 7.292032 7.243326 27 C 6.053904 12.256580 9.418174 8.633733 8.573316 28 C 6.758213 12.430684 9.283888 9.124495 9.063075 29 C 6.314474 11.449438 8.094734 8.399454 8.348264 30 C 5.006869 10.174379 6.891683 7.015434 6.977767 31 C 8.182000 13.749031 10.529539 10.549367 10.480002 32 H 8.259652 5.256947 5.268789 5.580353 6.069324 33 H 4.976979 5.623129 5.502540 2.659263 3.331181 34 H 4.813914 2.565021 4.533545 2.427920 2.014473 35 H 8.173212 2.592235 4.545959 6.105285 5.841880 36 H 3.766129 6.148022 2.190766 3.379844 3.649970 37 H 2.419768 9.339511 7.662060 5.201761 5.114886 38 H 4.382544 11.128963 8.770916 7.131695 7.087673 39 H 6.740957 13.141857 10.438134 9.417511 9.351927 40 H 7.152380 11.781696 8.242310 9.035326 8.984309 41 H 4.962803 9.454745 5.967389 6.588072 6.563282 42 H 4.866343 6.200641 2.363889 3.300270 4.069404 43 H 3.858219 6.625643 3.921489 2.496810 3.445819 6 7 8 9 10 6 N 0.000000 7 N 2.262767 0.000000 8 N 2.188234 1.351495 0.000000 9 N 7.953302 6.875226 6.005765 0.000000 10 N 15.517834 14.289515 13.499004 7.598618 0.000000 11 C 1.359308 1.320329 2.080265 7.940029 15.448462 12 C 1.320543 2.207623 1.346234 6.765236 14.296882 13 C 3.587472 2.428003 1.438840 4.652781 12.081678 14 C 4.254599 3.352293 2.456803 3.773046 11.363639 15 C 4.245368 3.175719 2.846662 4.683334 12.108086 16 C 4.082085 3.669019 3.401913 5.653554 13.019321 17 C 4.680759 4.219343 4.349284 6.727439 13.872944 18 C 5.394921 4.407369 4.835179 6.978087 13.871299 19 C 5.490565 3.980474 4.442660 6.240993 13.051724 20 C 4.935547 3.321266 3.467451 5.091419 12.182068 21 C 5.697471 4.551230 3.749264 2.375028 9.922479 22 C 6.683414 5.789805 4.825977 1.342764 8.896097 23 C 8.429360 7.924459 6.786022 2.307391 7.765036 24 C 8.824524 7.961951 6.971701 1.336917 6.853086 25 C 10.246105 9.264376 8.333258 2.434409 5.384242 26 C 11.233199 10.407348 9.391431 3.708726 4.830542 27 C 12.554720 11.630470 10.663205 4.852067 3.506960 28 C 12.967488 11.829889 10.984993 5.054518 2.592767 29 C 12.130436 10.844379 10.102480 4.217034 3.508875 30 C 10.760289 9.526226 8.753776 2.833317 4.830666 31 C 14.372124 13.180073 12.367474 6.452739 1.162901 32 H 2.151621 2.099238 3.122538 8.873535 16.342182 33 H 2.152340 3.232592 2.131174 6.573035 14.015624 34 H 3.917771 4.071062 3.545849 5.847904 13.233256 35 H 6.177345 5.282885 5.829687 7.931585 14.604455 36 H 6.195393 4.693969 4.159153 2.551195 9.720490 37 H 9.163577 8.831134 7.638051 3.342927 7.694266 38 H 11.070444 10.448747 9.341298 4.062969 5.631561 39 H 13.349453 12.524131 11.506725 5.815029 3.487635 40 H 12.637201 11.207554 10.574674 4.860616 3.490112 41 H 10.172828 8.802085 8.138795 2.477519 5.650816 42 H 4.212778 2.498693 2.051755 4.730232 11.921538 43 H 4.004476 3.239201 2.080613 4.576118 11.832415 11 12 13 14 15 11 C 0.000000 12 C 2.088798 0.000000 13 C 3.460752 2.512074 0.000000 14 C 4.248000 3.193680 1.549647 0.000000 15 C 3.965911 3.583134 2.536876 1.560853 0.000000 16 C 4.021545 3.668312 3.536137 2.556084 1.397216 17 C 4.400988 4.612749 4.665702 3.827444 2.396565 18 C 4.772407 5.387844 5.051034 4.358120 2.798295 19 C 4.694594 5.307597 4.401505 3.861739 2.428901 20 C 4.274535 4.465086 3.142447 2.585845 1.395406 21 C 5.596864 4.599914 2.497368 1.476569 2.445970 22 C 6.767331 5.484873 3.548275 2.560918 3.647662 23 C 8.775501 7.156357 5.585357 4.720094 5.883680 24 C 8.960282 7.580006 5.643422 4.780782 5.801022 25 C 10.318894 9.006148 6.963977 6.149906 7.078745 26 C 11.414777 9.957894 8.044517 7.274730 8.296153 27 C 12.680993 11.285504 9.288377 8.537650 9.494320 28 C 12.952204 11.738351 9.580548 8.827172 9.638070 29 C 12.004586 10.950742 8.700010 7.933533 8.619602 30 C 10.663077 9.579737 7.361773 6.559854 7.284986 31 C 14.324647 13.147737 10.954693 10.222484 10.993158 32 H 1.081542 3.132796 4.448464 5.201700 4.711357 33 H 3.149107 1.079660 2.839176 3.302775 3.991444 34 H 4.217284 3.441212 3.767631 2.779438 2.178167 35 H 5.514471 6.318843 6.121334 5.445516 3.885036 36 H 5.861627 5.207988 2.917791 2.196677 2.682650 37 H 9.615723 7.885838 6.497172 5.669698 6.849954 38 H 11.377292 9.775819 8.053087 7.311308 8.436852 39 H 13.543306 12.062847 10.149637 9.422183 10.432284 40 H 12.405382 11.505073 9.182004 8.436562 8.988017 41 H 9.969325 9.050939 6.766164 5.957392 6.537308 42 H 3.750539 3.337243 1.087634 2.183401 2.841443 43 H 4.125911 2.786294 1.092457 2.157964 3.473841 16 17 18 19 20 16 C 0.000000 17 C 1.388456 0.000000 18 C 2.435324 1.397836 0.000000 19 C 2.805232 2.398596 1.385225 0.000000 20 C 2.398204 2.727023 2.372989 1.369859 0.000000 21 C 3.580020 4.724364 5.027277 4.308737 3.014251 22 C 4.555310 5.749390 6.173565 5.554701 4.324761 23 C 6.522487 7.752302 8.354085 7.882240 6.702896 24 C 6.633195 7.759131 8.133649 7.492500 6.349225 25 C 7.945962 8.991353 9.250540 8.542777 7.469202 26 C 9.090982 10.183597 10.533140 9.879485 8.784700 27 C 10.319861 11.354337 11.616626 10.916381 9.874213 28 C 10.537490 11.465781 11.563476 10.780021 9.826296 29 C 9.575099 10.428566 10.414594 9.574960 8.675838 30 C 8.241069 9.146166 9.198187 8.382225 7.420254 31 C 11.900180 12.784120 12.822538 12.016610 11.112322 32 H 4.667588 4.753030 4.950907 4.958063 4.806950 33 H 4.007196 5.108230 6.041019 6.011493 5.074890 34 H 1.083600 2.134495 3.403558 3.887319 3.398757 35 H 3.400448 2.140385 1.090690 2.178059 3.380890 36 H 3.973232 4.898907 4.893789 3.939630 2.707261 37 H 7.386797 8.625246 9.305030 8.900757 7.734482 38 H 9.147025 10.311387 10.793009 10.219135 9.076742 39 H 11.216175 12.281015 12.601454 11.934685 10.874525 40 H 9.978176 10.728733 10.578106 9.683315 8.882721 41 H 7.547533 8.373271 8.314427 7.440979 6.532351 42 H 4.048568 4.995279 5.081985 4.178765 2.941522 43 H 4.388795 5.614287 6.097580 5.468542 4.176413 21 22 23 24 25 21 C 0.000000 22 C 1.381073 0.000000 23 C 3.789968 2.424049 0.000000 24 C 3.522916 2.221786 1.405930 0.000000 25 C 4.800168 3.602727 2.552582 1.469092 0.000000 26 C 6.010278 4.722386 3.019765 2.505244 1.401902 27 C 7.211042 5.981864 4.403497 3.774663 2.421405 28 C 7.409273 6.327776 5.211833 4.260352 2.791475 29 C 6.473680 5.550804 4.965853 3.754988 2.421992 30 C 5.107906 4.166667 3.790495 2.476299 1.402891 31 C 8.789534 7.742133 6.616087 5.690195 4.221341 32 H 6.512363 7.735818 9.805198 9.939712 11.276133 33 H 4.622902 5.260597 6.620465 7.222427 8.671557 34 H 3.900131 4.649739 6.323774 6.661802 8.037065 35 H 6.073127 7.187169 9.328000 9.078167 10.141979 36 H 1.084726 2.090573 4.458293 3.863415 4.920556 37 H 4.839172 3.488816 1.082354 2.238513 2.935423 38 H 6.185525 4.832087 2.717892 2.743599 2.167704 39 H 8.144259 6.870563 5.061176 4.652927 3.406562 40 H 6.962496 6.197820 5.911948 4.625314 3.407807 41 H 4.485840 3.782264 4.063328 2.667136 2.150903 42 H 2.685787 3.850807 6.026830 5.842086 7.035975 43 H 2.809639 3.492972 5.177230 5.378569 6.699274 26 27 28 29 30 26 C 0.000000 27 C 1.386763 0.000000 28 C 2.410263 1.401811 0.000000 29 C 2.795658 2.432929 1.402658 0.000000 30 C 2.421335 2.794510 2.409439 1.385641 0.000000 31 C 3.716409 2.449826 1.429867 2.451347 3.716122 32 H 12.407119 13.654619 13.872353 12.877417 11.551526 33 H 9.510361 10.867925 11.437428 10.758903 9.387225 34 H 9.070228 10.352975 10.707670 9.856638 8.503090 35 H 11.430400 12.473349 12.363685 11.188919 10.021107 36 H 6.237505 7.312214 7.307627 6.227065 4.928803 37 H 2.885157 4.214579 5.254552 5.292614 4.304500 38 H 1.084977 2.131988 3.387162 3.880486 3.411659 39 H 2.150073 1.084875 2.159184 3.414595 3.879353 40 H 3.880680 3.414421 2.159762 1.085052 2.150047 41 H 3.400329 3.879073 3.397060 2.147579 1.084641 42 H 8.193129 9.351286 9.501428 8.529441 7.246801 43 H 7.651825 8.916176 9.325068 8.568013 7.246139 31 32 33 34 35 31 C 0.000000 32 H 15.229397 0.000000 33 H 12.858600 4.165222 0.000000 34 H 12.096829 4.945460 3.527253 0.000000 35 H 13.583711 5.517958 6.996124 4.269121 0.000000 36 H 8.625358 6.676711 5.405609 4.530139 5.887557 37 H 6.585585 10.662699 7.244186 7.080739 10.266281 38 H 4.579728 12.403935 9.223550 9.001354 11.721437 39 H 2.671545 14.538143 11.579967 11.183295 13.465195 40 H 2.673199 13.224394 11.399736 10.358623 11.290701 41 H 4.595868 10.808592 8.968295 7.922390 9.114665 42 H 10.826298 4.593844 3.831627 4.509877 6.115960 43 H 10.702935 5.155002 2.776298 4.422762 7.174934 36 37 38 39 40 36 H 0.000000 37 H 5.538191 0.000000 38 H 6.582848 2.228237 0.000000 39 H 8.309585 4.663281 2.456892 0.000000 40 H 6.561240 6.316492 4.965468 4.308276 0.000000 41 H 4.133333 4.786483 4.305180 4.963933 2.482972 42 H 2.687219 6.999869 8.326337 10.260420 8.904760 43 H 3.385110 6.000502 7.559472 9.708980 9.139281 41 42 43 41 H 0.000000 42 H 6.558930 0.000000 43 H 6.786596 1.784560 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3392599 0.0578674 0.0549804 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1263816121 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0816365392 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-92500.chk" B after Tr= -0.002193 0.002095 -0.001716 Rot= 1.000000 -0.000055 0.000004 0.000073 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2133 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3305 2645. Error on total polarization charges = 0.01000 SCF Done: E(RAPFD) = -1753.59117150 A.U. after 10 cycles NFock= 10 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 -0.000069891 -0.000036654 0.000113910 2 9 -0.000041750 -0.000082740 -0.000040242 3 9 0.000030168 -0.000032594 -0.000029568 4 8 -0.000187849 -0.000161432 0.000078695 5 1 0.000139158 0.000008950 -0.000017125 6 7 0.000091098 -0.000057640 -0.000085113 7 7 0.000033566 0.000004323 -0.000006204 8 7 0.000001800 0.000025784 -0.000038551 9 7 -0.000005562 0.000058669 -0.000034939 10 7 -0.000078649 0.000035069 0.000050056 11 6 -0.000085663 0.000066414 0.000007234 12 6 -0.000077328 0.000016354 0.000045226 13 6 -0.000027185 -0.000048974 0.000078452 14 6 -0.000204566 0.000233145 -0.000002637 15 6 0.000103533 -0.000082438 -0.000016553 16 6 0.000082874 0.000081467 -0.000032059 17 6 -0.000023185 -0.000001544 -0.000058096 18 6 -0.000029002 0.000017623 0.000016080 19 6 0.000047946 0.000047572 0.000104721 20 6 0.000039759 0.000003678 -0.000059408 21 6 0.000093701 -0.000072013 -0.000042413 22 6 0.000092988 -0.000016466 -0.000061516 23 6 0.000061302 0.000001740 -0.000134174 24 6 -0.000025686 -0.000017401 0.000118094 25 6 -0.000024232 0.000034936 0.000019753 26 6 0.000030242 -0.000066515 -0.000042410 27 6 -0.000023774 -0.000011844 0.000110595 28 6 -0.000051457 -0.000007647 -0.000021163 29 6 -0.000027206 0.000084651 0.000016038 30 6 0.000032415 -0.000032068 -0.000022336 31 6 0.000151480 -0.000069113 -0.000069197 32 1 -0.000003171 -0.000008016 0.000003911 33 1 0.000024635 0.000051577 0.000007216 34 1 -0.000016587 0.000015101 0.000049834 35 1 0.000008547 -0.000026709 -0.000004430 36 1 -0.000043266 0.000001336 -0.000000509 37 1 -0.000000381 -0.000009579 -0.000008658 38 1 -0.000017811 0.000035361 0.000018204 39 1 0.000002260 0.000004520 -0.000029153 40 1 0.000007346 -0.000023080 -0.000017142 41 1 -0.000009979 0.000003033 0.000017992 42 1 0.000003418 -0.000011511 -0.000008411 43 1 -0.000004058 0.000044674 0.000025997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233145 RMS 0.000061651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205029 RMS 0.000044814 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= -8.25D-06 DEPred=-9.77D-06 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 6.4395D-01 6.2710D-02 Trust test= 8.44D-01 RLast= 2.09D-02 DXMaxT set to 3.83D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00272 0.00798 0.01102 0.01161 0.01217 Eigenvalues --- 0.01313 0.01454 0.01574 0.01699 0.01751 Eigenvalues --- 0.01793 0.01799 0.01836 0.02013 0.02022 Eigenvalues --- 0.02064 0.02066 0.02105 0.02125 0.02132 Eigenvalues --- 0.02162 0.02166 0.02166 0.02184 0.02197 Eigenvalues --- 0.02200 0.02215 0.02237 0.02271 0.02297 Eigenvalues --- 0.02344 0.02446 0.02491 0.02519 0.02783 Eigenvalues --- 0.03232 0.04946 0.05500 0.06646 0.06929 Eigenvalues --- 0.07844 0.08437 0.09168 0.11646 0.12695 Eigenvalues --- 0.15648 0.15987 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16027 0.16071 Eigenvalues --- 0.16125 0.17351 0.18780 0.21990 0.22053 Eigenvalues --- 0.22844 0.22975 0.23436 0.23554 0.23582 Eigenvalues --- 0.23719 0.24039 0.24313 0.24930 0.24978 Eigenvalues --- 0.24992 0.24998 0.25358 0.25535 0.25893 Eigenvalues --- 0.27019 0.27899 0.29658 0.32483 0.34315 Eigenvalues --- 0.34415 0.34460 0.34892 0.35028 0.35246 Eigenvalues --- 0.35295 0.35311 0.35375 0.35491 0.35554 Eigenvalues --- 0.35731 0.35770 0.35934 0.35999 0.36731 Eigenvalues --- 0.40061 0.40994 0.41545 0.41732 0.42312 Eigenvalues --- 0.43291 0.43362 0.44280 0.45344 0.45385 Eigenvalues --- 0.46259 0.46518 0.46667 0.46802 0.47965 Eigenvalues --- 0.48465 0.49377 0.50992 0.51457 0.52143 Eigenvalues --- 0.53415 0.53859 0.54229 0.55789 0.56563 Eigenvalues --- 0.59867 0.65410 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.64168430D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80991 0.34353 -0.08319 -0.14188 0.07163 Iteration 1 RMS(Cart)= 0.00615078 RMS(Int)= 0.00000843 Iteration 2 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35867 0.00003 -0.00011 0.00043 0.00032 3.35899 R2 3.18270 -0.00010 -0.00010 -0.00006 -0.00017 3.18254 R3 2.55190 0.00009 0.00001 0.00003 0.00004 2.55194 R4 2.60015 -0.00002 0.00023 -0.00020 0.00004 2.60019 R5 1.82780 -0.00014 0.00001 -0.00022 -0.00021 1.82759 R6 2.66535 0.00015 -0.00001 0.00059 0.00058 2.66593 R7 2.56872 0.00004 -0.00002 0.00012 0.00010 2.56882 R8 2.49546 0.00008 0.00006 -0.00018 -0.00012 2.49534 R9 2.55396 0.00001 0.00008 -0.00017 -0.00009 2.55386 R10 2.49506 -0.00001 0.00001 -0.00005 -0.00004 2.49502 R11 2.54401 -0.00004 -0.00001 0.00007 0.00005 2.54407 R12 2.71901 0.00004 -0.00001 -0.00002 -0.00003 2.71898 R13 2.53746 0.00007 -0.00000 0.00009 0.00008 2.53754 R14 2.52641 0.00010 -0.00018 0.00029 0.00012 2.52652 R15 2.19756 0.00008 -0.00001 0.00006 0.00005 2.19761 R16 2.04382 -0.00001 0.00003 -0.00010 -0.00007 2.04375 R17 2.04026 -0.00004 0.00000 -0.00011 -0.00011 2.04016 R18 2.92841 -0.00004 0.00007 -0.00016 -0.00009 2.92832 R19 2.05533 -0.00001 -0.00002 -0.00003 -0.00005 2.05528 R20 2.06445 -0.00001 0.00001 -0.00008 -0.00007 2.06437 R21 2.94958 -0.00009 0.00001 -0.00044 -0.00043 2.94915 R22 2.79031 -0.00007 -0.00004 0.00002 -0.00003 2.79029 R23 2.64036 -0.00005 0.00003 -0.00011 -0.00008 2.64027 R24 2.63694 -0.00004 0.00010 -0.00015 -0.00005 2.63689 R25 2.62380 0.00001 -0.00000 0.00004 0.00004 2.62384 R26 2.04771 -0.00002 0.00001 -0.00005 -0.00004 2.04767 R27 2.64153 0.00005 -0.00007 0.00026 0.00019 2.64172 R28 2.61770 0.00011 0.00005 0.00004 0.00009 2.61779 R29 2.06110 -0.00001 0.00002 -0.00007 -0.00006 2.06105 R30 2.58866 -0.00003 0.00002 -0.00024 -0.00021 2.58845 R31 2.60985 0.00002 -0.00029 0.00030 0.00001 2.60986 R32 2.04984 0.00000 -0.00001 0.00004 0.00003 2.04987 R33 2.65682 0.00003 0.00013 -0.00011 0.00002 2.65684 R34 2.04535 0.00000 -0.00000 -0.00000 -0.00001 2.04535 R35 2.77618 0.00003 -0.00003 0.00016 0.00012 2.77631 R36 2.64921 0.00003 -0.00001 0.00008 0.00007 2.64928 R37 2.65108 -0.00001 0.00002 0.00003 0.00005 2.65114 R38 2.62060 0.00004 -0.00003 0.00004 0.00001 2.62061 R39 2.05031 -0.00004 0.00002 -0.00012 -0.00010 2.05021 R40 2.64904 -0.00000 0.00001 0.00003 0.00004 2.64908 R41 2.05012 -0.00003 0.00001 -0.00007 -0.00006 2.05006 R42 2.65064 0.00003 -0.00000 0.00008 0.00007 2.65071 R43 2.70206 -0.00005 0.00001 -0.00016 -0.00014 2.70192 R44 2.61848 0.00001 -0.00003 -0.00002 -0.00005 2.61843 R45 2.05045 -0.00003 0.00001 -0.00006 -0.00005 2.05040 R46 2.04968 -0.00001 0.00000 -0.00004 -0.00004 2.04963 A1 1.55084 0.00003 -0.00015 0.00010 -0.00005 1.55080 A2 1.90327 0.00003 0.00003 0.00009 0.00012 1.90338 A3 1.78739 -0.00004 0.00024 -0.00065 -0.00041 1.78698 A4 1.78473 0.00001 0.00024 -0.00065 -0.00041 1.78432 A5 1.91698 -0.00000 -0.00010 0.00027 0.00017 1.91716 A6 2.11045 -0.00004 -0.00003 -0.00030 -0.00033 2.11012 A7 2.24813 0.00004 0.00018 -0.00007 0.00011 2.24823 A8 1.95507 -0.00000 -0.00021 0.00025 0.00004 1.95511 A9 2.01087 0.00001 -0.00030 0.00080 0.00050 2.01137 A10 2.15107 -0.00001 0.00015 -0.00039 -0.00025 2.15082 A11 2.12121 0.00000 0.00013 -0.00040 -0.00026 2.12095 A12 1.92470 0.00002 -0.00009 0.00023 0.00014 1.92483 A13 2.21965 0.00002 0.00004 -0.00002 0.00002 2.21967 A14 2.13884 -0.00004 0.00005 -0.00021 -0.00016 2.13868 A15 1.92919 -0.00003 -0.00007 -0.00012 -0.00018 1.92901 A16 1.88137 -0.00004 -0.00014 -0.00026 -0.00040 1.88096 A17 1.91648 0.00007 0.00014 0.00053 0.00067 1.91715 A18 1.92934 -0.00001 -0.00019 -0.00008 -0.00027 1.92907 A19 1.88982 0.00002 0.00022 0.00006 0.00029 1.89011 A20 1.91783 -0.00002 0.00003 -0.00013 -0.00010 1.91774 A21 1.82799 0.00014 0.00012 0.00004 0.00016 1.82815 A22 1.95590 0.00000 0.00030 0.00026 0.00057 1.95646 A23 1.96047 -0.00010 -0.00088 0.00067 -0.00021 1.96026 A24 1.90747 -0.00018 0.00025 -0.00092 -0.00067 1.90680 A25 1.94087 -0.00008 0.00005 -0.00075 -0.00070 1.94017 A26 1.87172 0.00021 0.00018 0.00060 0.00078 1.87250 A27 2.08495 0.00001 -0.00000 0.00050 0.00050 2.08545 A28 2.12790 -0.00002 0.00019 -0.00068 -0.00050 2.12740 A29 2.06571 0.00001 -0.00018 0.00012 -0.00006 2.06564 A30 2.07178 0.00006 -0.00006 0.00027 0.00020 2.07199 A31 2.13452 -0.00006 0.00010 -0.00020 -0.00010 2.13442 A32 2.07514 0.00000 -0.00005 -0.00001 -0.00006 2.07508 A33 2.06539 -0.00002 -0.00003 -0.00006 -0.00009 2.06530 A34 2.09010 0.00009 -0.00010 0.00040 0.00030 2.09041 A35 2.12690 -0.00008 0.00015 -0.00039 -0.00024 2.12666 A36 2.07782 0.00002 0.00009 -0.00012 -0.00003 2.07779 A37 2.06179 -0.00003 -0.00002 -0.00008 -0.00009 2.06169 A38 2.14272 0.00002 -0.00007 0.00020 0.00013 2.14285 A39 2.07568 -0.00002 -0.00033 0.00043 0.00010 2.07578 A40 2.04791 -0.00003 -0.00003 -0.00021 -0.00023 2.04768 A41 2.08936 0.00003 -0.00030 0.00055 0.00024 2.08961 A42 2.14480 0.00001 0.00036 -0.00037 -0.00001 2.14478 A43 2.22155 -0.00002 -0.00096 0.00105 0.00009 2.22164 A44 2.04702 0.00002 0.00049 -0.00052 -0.00003 2.04699 A45 2.01461 0.00000 0.00047 -0.00053 -0.00007 2.01454 A46 1.96857 -0.00003 0.00026 -0.00035 -0.00008 1.96848 A47 2.19489 0.00002 -0.00056 0.00072 0.00016 2.19505 A48 2.11820 0.00001 0.00025 -0.00031 -0.00006 2.11814 A49 1.95148 0.00005 0.00005 0.00012 0.00018 1.95166 A50 2.10211 -0.00004 0.00001 -0.00010 -0.00008 2.10202 A51 2.22948 -0.00001 -0.00003 -0.00008 -0.00010 2.22937 A52 1.99874 -0.00005 0.00005 -0.00015 -0.00010 1.99863 A53 2.09932 0.00005 -0.00003 0.00019 0.00017 2.09948 A54 2.18504 -0.00000 -0.00004 -0.00003 -0.00007 2.18498 A55 2.12071 -0.00002 0.00000 -0.00006 -0.00005 2.12066 A56 2.07898 0.00001 -0.00003 0.00006 0.00004 2.07902 A57 2.08348 0.00001 0.00002 -0.00001 0.00002 2.08350 A58 2.10352 -0.00000 -0.00002 0.00002 0.00000 2.10353 A59 2.10789 0.00002 0.00002 0.00008 0.00010 2.10798 A60 2.07170 -0.00001 0.00000 -0.00010 -0.00010 2.07160 A61 2.08764 -0.00003 0.00001 -0.00009 -0.00008 2.08755 A62 2.10143 -0.00000 -0.00001 -0.00003 -0.00004 2.10139 A63 2.09411 0.00003 -0.00000 0.00012 0.00012 2.09424 A64 2.10038 0.00003 -0.00000 0.00012 0.00012 2.10051 A65 2.09084 -0.00003 0.00000 -0.00011 -0.00010 2.09074 A66 2.09196 -0.00000 -0.00000 -0.00001 -0.00002 2.09194 A67 2.08680 -0.00002 0.00000 -0.00009 -0.00009 2.08671 A68 2.09357 0.00003 -0.00001 0.00013 0.00012 2.09369 A69 2.10281 -0.00000 0.00000 -0.00004 -0.00003 2.10278 A70 2.10453 0.00001 -0.00002 0.00005 0.00003 2.10457 A71 2.07936 0.00001 0.00000 0.00005 0.00005 2.07941 A72 2.09929 -0.00002 0.00001 -0.00010 -0.00009 2.09921 A73 3.14126 0.00005 0.00010 0.00080 0.00090 3.14216 A74 3.14304 -0.00011 -0.00115 -0.00273 -0.00388 3.13916 D1 -0.00761 -0.00001 0.00338 -0.00446 -0.00108 -0.00869 D2 3.07486 -0.00001 0.00251 -0.00326 -0.00075 3.07410 D3 0.00096 0.00001 -0.00345 0.00426 0.00082 0.00177 D4 3.12736 0.00000 -0.00095 0.00114 0.00020 3.12756 D5 -2.88182 0.00004 -0.00101 0.00259 0.00159 -2.88023 D6 -0.81584 -0.00010 -0.00047 0.00166 0.00118 -0.81466 D7 1.29270 0.00010 -0.00066 0.00310 0.00245 1.29515 D8 0.00268 0.00005 0.00144 -0.00050 0.00094 0.00361 D9 3.13550 0.00001 -0.00014 0.00041 0.00027 3.13577 D10 -0.01016 -0.00004 -0.00093 0.00018 -0.00075 -0.01091 D11 3.13019 -0.00000 -0.00038 0.00043 0.00005 3.13024 D12 -0.01178 0.00001 0.00064 -0.00044 0.00019 -0.01158 D13 -3.03211 0.00002 0.00018 0.00037 0.00056 -3.03155 D14 0.00563 -0.00004 -0.00131 0.00060 -0.00072 0.00492 D15 -3.12736 0.00000 0.00024 -0.00030 -0.00006 -3.12742 D16 0.01454 0.00002 0.00021 0.00018 0.00038 0.01492 D17 -3.12588 -0.00002 -0.00031 -0.00006 -0.00037 -3.12625 D18 3.02256 0.00000 0.00069 -0.00074 -0.00005 3.02251 D19 -0.11785 -0.00003 0.00017 -0.00098 -0.00081 -0.11866 D20 1.75673 -0.00006 -0.00021 -0.00097 -0.00118 1.75555 D21 -0.35364 -0.00000 0.00016 -0.00063 -0.00048 -0.35412 D22 -2.44256 -0.00000 0.00012 -0.00063 -0.00051 -2.44307 D23 -1.23831 -0.00005 -0.00073 -0.00000 -0.00073 -1.23905 D24 2.93450 0.00001 -0.00037 0.00033 -0.00004 2.93447 D25 0.84558 0.00001 -0.00040 0.00034 -0.00007 0.84551 D26 0.01239 0.00001 -0.00232 0.00336 0.00104 0.01342 D27 -3.07302 0.00001 -0.00145 0.00218 0.00072 -3.07230 D28 -0.01186 -0.00001 -0.00035 -0.00006 -0.00041 -0.01228 D29 -3.13957 -0.00001 0.00061 -0.00124 -0.00064 -3.14020 D30 1.20478 0.00010 0.00487 0.00222 0.00709 1.21187 D31 -0.89376 0.00011 0.00432 0.00235 0.00667 -0.88709 D32 -2.95682 0.00002 0.00392 0.00264 0.00656 -2.95026 D33 -2.99682 0.00002 0.00453 0.00176 0.00630 -2.99053 D34 1.18782 0.00004 0.00398 0.00189 0.00588 1.19370 D35 -0.87523 -0.00005 0.00358 0.00219 0.00576 -0.86947 D36 -0.89515 0.00001 0.00459 0.00160 0.00619 -0.88895 D37 -2.99369 0.00003 0.00404 0.00173 0.00578 -2.98791 D38 1.22644 -0.00006 0.00364 0.00202 0.00566 1.23210 D39 -0.08323 0.00002 -0.00097 0.00101 0.00003 -0.08320 D40 -3.11989 0.00004 -0.00103 0.00175 0.00072 -3.11916 D41 1.93501 0.00008 -0.00049 0.00065 0.00015 1.93516 D42 -1.10165 0.00010 -0.00055 0.00139 0.00084 -1.10081 D43 -2.24237 -0.00000 -0.00019 -0.00042 -0.00061 -2.24298 D44 1.00416 0.00002 -0.00024 0.00032 0.00008 1.00423 D45 0.13865 0.00002 -0.00112 0.00276 0.00164 0.14029 D46 -3.00889 0.00000 -0.00100 0.00183 0.00082 -3.00807 D47 -1.90369 -0.00004 -0.00073 0.00276 0.00203 -1.90166 D48 1.23196 -0.00006 -0.00062 0.00183 0.00121 1.23317 D49 2.29499 0.00010 -0.00118 0.00394 0.00276 2.29775 D50 -0.85255 0.00009 -0.00106 0.00301 0.00194 -0.85060 D51 -3.06572 -0.00000 -0.00001 0.00008 0.00007 -3.06566 D52 0.01170 0.00003 -0.00027 0.00108 0.00081 0.01251 D53 -0.02533 -0.00003 0.00006 -0.00069 -0.00062 -0.02595 D54 3.05210 0.00001 -0.00020 0.00032 0.00012 3.05221 D55 0.01798 0.00003 -0.00072 0.00077 0.00005 0.01802 D56 3.10864 0.00001 -0.00015 0.00015 -0.00001 3.10863 D57 -3.01980 0.00005 -0.00078 0.00148 0.00069 -3.01910 D58 0.07087 0.00003 -0.00022 0.00086 0.00064 0.07151 D59 3.13584 0.00002 -0.00043 0.00124 0.00081 3.13665 D60 -0.04892 0.00001 0.00020 0.00001 0.00022 -0.04871 D61 0.05619 -0.00002 -0.00017 0.00028 0.00010 0.05629 D62 -3.12857 -0.00003 0.00045 -0.00095 -0.00049 -3.12906 D63 -3.10489 0.00000 0.00034 -0.00074 -0.00040 -3.10529 D64 0.08013 -0.00001 0.00007 -0.00076 -0.00069 0.07944 D65 0.08046 0.00001 -0.00030 0.00051 0.00022 0.08068 D66 -3.01770 -0.00000 -0.00057 0.00049 -0.00007 -3.01778 D67 -0.03548 -0.00001 0.00014 -0.00037 -0.00024 -0.03571 D68 3.06057 0.00000 0.00042 -0.00036 0.00006 3.06063 D69 3.04966 -0.00003 0.00070 -0.00098 -0.00027 3.04939 D70 -0.03984 -0.00001 0.00012 -0.00032 -0.00020 -0.04005 D71 0.06837 -0.00004 0.00012 -0.00185 -0.00173 0.06664 D72 -3.13707 -0.00003 -0.00083 -0.00055 -0.00138 -3.13844 D73 -3.06737 -0.00002 0.00001 -0.00093 -0.00092 -3.06830 D74 0.01038 -0.00002 -0.00094 0.00037 -0.00057 0.00981 D75 0.00596 -0.00000 0.00299 -0.00342 -0.00043 0.00554 D76 3.13288 -0.00000 0.00198 -0.00217 -0.00019 3.13269 D77 -3.11907 0.00000 0.00026 -0.00002 0.00024 -3.11883 D78 0.00785 0.00001 -0.00075 0.00123 0.00048 0.00833 D79 -2.97698 -0.00000 -0.00058 0.00001 -0.00058 -2.97755 D80 0.16197 -0.00001 -0.00049 -0.00026 -0.00075 0.16122 D81 0.18008 -0.00001 0.00048 -0.00131 -0.00082 0.17925 D82 -2.96416 -0.00001 0.00057 -0.00157 -0.00100 -2.96516 D83 -3.13963 -0.00001 0.00004 -0.00024 -0.00020 -3.13983 D84 0.01507 -0.00001 0.00005 -0.00031 -0.00026 0.01481 D85 0.00462 -0.00000 -0.00005 0.00002 -0.00003 0.00459 D86 -3.12387 -0.00000 -0.00004 -0.00005 -0.00009 -3.12396 D87 3.13968 0.00000 -0.00007 0.00028 0.00021 3.13989 D88 0.00052 0.00001 -0.00008 0.00031 0.00024 0.00076 D89 -0.00450 0.00000 0.00002 0.00003 0.00004 -0.00446 D90 3.13953 0.00000 0.00001 0.00006 0.00007 3.13959 D91 -0.00153 -0.00000 0.00004 -0.00009 -0.00005 -0.00158 D92 -3.13889 0.00000 0.00002 -0.00002 0.00000 -3.13889 D93 3.12722 0.00000 0.00003 -0.00002 0.00001 3.12723 D94 -0.01014 0.00000 0.00001 0.00005 0.00006 -0.01008 D95 -0.00173 0.00000 0.00001 0.00012 0.00012 -0.00160 D96 3.14159 0.00001 0.00000 0.00024 0.00024 -3.14135 D97 3.13565 0.00000 0.00002 0.00005 0.00007 3.13572 D98 -0.00422 0.00001 0.00002 0.00017 0.00019 -0.00403 D99 0.00184 -0.00000 -0.00004 -0.00007 -0.00011 0.00173 D100 3.14148 -0.00000 -0.00001 -0.00002 -0.00003 3.14145 D101 -3.14147 -0.00001 -0.00003 -0.00020 -0.00023 3.14148 D102 -0.00184 -0.00000 -0.00001 -0.00014 -0.00015 -0.00199 D103 0.00130 0.00000 0.00003 0.00000 0.00003 0.00132 D104 3.14042 0.00000 0.00003 -0.00003 0.00000 3.14043 D105 -3.13833 -0.00000 -0.00000 -0.00005 -0.00005 -3.13839 D106 0.00080 -0.00000 0.00001 -0.00009 -0.00008 0.00072 Item Value Threshold Converged? Maximum Force 0.000205 0.000002 NO RMS Force 0.000045 0.000001 NO Maximum Displacement 0.037208 0.000006 NO RMS Displacement 0.006154 0.000004 NO Predicted change in Energy=-2.296466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173948 5.333482 7.761697 2 9 0 -0.077526 7.416443 1.250281 3 9 0 2.967822 10.131285 4.860583 4 8 0 2.666188 5.903859 5.074718 5 1 0 1.717149 5.729634 5.009246 6 7 0 4.852781 6.193563 1.567504 7 7 0 4.827286 8.206103 2.602344 8 7 0 4.673178 7.206641 3.498856 9 7 0 1.857044 7.716458 8.777780 10 7 0 -0.048566 9.151299 15.992379 11 6 0 4.933900 7.546515 1.463578 12 6 0 4.679831 6.018997 2.864915 13 6 0 4.383400 7.490454 4.879324 14 6 0 2.873488 7.296132 5.168575 15 6 0 2.041115 8.086218 4.111002 16 6 0 1.296272 7.385586 3.158945 17 6 0 0.635362 8.101774 2.169937 18 6 0 0.649201 9.499256 2.137073 19 6 0 1.420099 10.186182 3.060561 20 6 0 2.112399 9.475751 4.005132 21 6 0 2.512519 7.828349 6.497735 22 6 0 2.169554 7.105598 7.623517 23 6 0 1.764756 5.493026 9.387546 24 6 0 1.638650 6.841513 9.764838 25 6 0 1.281233 7.314743 11.108986 26 6 0 1.236612 6.441914 12.205167 27 6 0 0.894607 6.910184 13.464882 28 6 0 0.593472 8.267932 13.640862 29 6 0 0.638681 9.150879 12.551864 30 6 0 0.981477 8.672232 11.297543 31 6 0 0.240658 8.754981 14.938016 32 1 0 5.083940 8.060877 0.524126 33 1 0 4.556894 5.081729 3.386413 34 1 0 1.263726 6.302839 3.131654 35 1 0 0.015673 10.002653 1.405792 36 1 0 2.518670 8.906137 6.620232 37 1 0 1.616606 4.616002 10.004284 38 1 0 1.480001 5.391110 12.088413 39 1 0 0.863136 6.233498 14.312227 40 1 0 0.404271 10.200534 12.695240 41 1 0 1.018989 9.344480 10.447206 42 1 0 4.680303 8.518027 5.076378 43 1 0 4.946200 6.811132 5.523650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197666 0.000000 3 F 5.662650 5.447824 0.000000 4 O 2.790606 4.943905 4.243580 0.000000 5 H 2.818082 4.493996 4.578298 0.967117 0.000000 6 N 6.803228 5.089596 5.468372 4.143148 4.678997 7 N 6.473877 5.148672 3.501939 4.010400 4.647476 8 N 5.284571 5.260161 3.649120 2.865065 3.633310 9 N 2.609871 7.777905 4.733883 4.201535 4.262498 10 N 9.341275 14.843855 11.574794 11.709444 11.638503 11 C 7.223652 5.017649 4.699589 4.569592 5.120577 12 C 5.543271 5.214627 4.881042 2.991863 3.668701 13 C 4.224013 5.751112 2.996364 2.346120 3.197853 14 C 3.326504 4.906729 2.853392 1.410747 1.953567 15 C 4.574142 3.622287 2.367056 2.466204 2.542693 16 C 5.115347 2.351865 3.637102 2.782512 2.518517 17 C 6.426388 1.350428 4.098641 4.170472 3.854736 18 C 7.163443 2.377528 3.632213 5.062102 4.857977 19 C 6.798358 3.632003 2.374561 4.893655 4.873032 20 C 5.592313 4.077465 1.375962 3.769497 3.898443 21 C 2.817196 5.866325 2.862006 2.398385 2.693106 22 C 1.777501 6.764920 4.174424 2.861328 2.988706 23 C 1.684125 8.562046 6.591981 4.425138 4.384947 24 C 2.563840 8.704797 6.053182 4.892060 4.884475 25 C 3.990824 9.952418 7.058331 6.349888 6.317390 26 C 4.674574 11.076380 8.399492 7.292221 7.247036 27 C 6.053843 12.263679 9.418475 8.634004 8.577181 28 C 6.758216 12.437916 9.284553 9.124900 9.066995 29 C 6.314686 11.456308 8.095795 8.400097 8.352191 30 C 5.007140 10.180667 6.892667 7.016103 6.981603 31 C 8.181921 13.756709 10.530257 10.549727 10.483951 32 H 8.263726 5.251983 5.250657 5.586246 6.073408 33 H 4.988479 5.611756 5.495119 2.664778 3.334295 34 H 4.817204 2.564885 4.533225 2.429317 2.014822 35 H 8.176603 2.592556 4.546131 6.106256 5.842824 36 H 3.766382 6.147829 2.190683 3.379948 3.650737 37 H 2.419629 9.345862 7.661710 5.202001 5.118661 38 H 4.382391 11.135213 8.770655 7.131750 7.091222 39 H 6.740749 13.149092 10.438200 9.417602 9.355675 40 H 7.152608 11.788570 8.243691 9.036041 8.988164 41 H 4.963264 9.460608 5.968867 6.588988 6.567035 42 H 4.861490 6.203986 2.362575 3.300082 4.069389 43 H 3.857160 6.623134 3.921358 2.494623 3.443983 6 7 8 9 10 6 N 0.000000 7 N 2.263153 0.000000 8 N 2.188311 1.351446 0.000000 9 N 7.954982 6.870087 6.004795 0.000000 10 N 15.519293 14.281470 13.496840 7.598721 0.000000 11 C 1.359360 1.320307 2.079867 7.936843 15.443004 12 C 1.320478 2.207740 1.346262 6.768417 14.300327 13 C 3.587534 2.427720 1.438823 4.650969 12.078938 14 C 4.254525 3.351256 2.456595 3.773087 11.363748 15 C 4.237569 3.170674 2.841854 4.685021 12.110669 16 C 4.074600 3.667576 3.398685 5.656434 13.023953 17 C 4.668064 4.215458 4.344105 6.730866 13.879091 18 C 5.377928 4.398309 4.827311 6.981134 13.877228 19 C 5.472982 3.967317 4.433091 6.243160 13.056029 20 C 4.921837 3.309144 3.458723 5.092984 12.184791 21 C 5.697063 4.546967 3.748098 2.375031 9.922582 22 C 6.686316 5.786781 4.826093 1.342808 8.896224 23 C 8.436807 7.923310 6.787641 2.307376 7.764981 24 C 8.828747 7.958067 6.971672 1.336978 6.853034 25 C 10.249531 9.259156 8.332530 2.434636 5.384128 26 C 11.238249 10.402861 9.391201 3.708960 4.830676 27 C 12.558992 11.624977 10.662418 4.852349 3.507195 28 C 12.969607 11.822770 10.983198 5.054731 2.592718 29 C 12.130974 10.836511 10.100207 4.217307 3.508483 30 C 10.761249 9.519140 8.751922 2.833607 4.830318 31 C 14.373697 13.172215 12.365233 6.452887 1.162927 32 H 2.151496 2.099035 3.122092 8.868725 16.333967 33 H 2.152244 3.232582 2.131060 6.580108 14.024338 34 H 3.916608 4.074499 3.546274 5.850562 13.237601 35 H 6.158972 5.273609 5.821594 7.934956 14.611552 36 H 6.191623 4.686489 4.156101 2.551097 9.720491 37 H 9.172829 8.830969 7.640330 3.342896 7.694088 38 H 11.077414 10.445765 9.342003 4.063212 5.631739 39 H 13.354656 12.519066 11.506190 5.815249 3.488219 40 H 12.636122 11.198544 10.571682 4.860831 3.489568 41 H 10.172284 8.794367 8.136524 2.477857 5.650304 42 H 4.212491 2.497948 2.051428 4.723736 11.913116 43 H 4.005148 3.239462 2.081048 4.577320 11.832935 11 12 13 14 15 11 C 0.000000 12 C 2.088446 0.000000 13 C 3.460276 2.512150 0.000000 14 C 4.246763 3.193869 1.549600 0.000000 15 C 3.958325 3.576165 2.536050 1.560623 0.000000 16 C 4.016529 3.660941 3.535684 2.556214 1.397172 17 C 4.391433 4.602030 4.665005 3.827545 2.396688 18 C 4.756621 5.374749 5.049699 4.357891 2.798302 19 C 4.676002 5.294295 4.399545 3.861147 2.428772 20 C 4.259380 4.454317 3.140551 2.585265 1.395381 21 C 5.593322 4.600909 2.496722 1.476556 2.446470 22 C 6.766156 5.488760 3.546805 2.560970 3.649093 23 C 8.777788 7.163729 5.583107 4.720190 5.885826 24 C 8.959164 7.585133 5.641190 4.780914 5.803201 25 C 10.316471 9.010778 6.961537 6.150130 7.081269 26 C 11.413668 9.963680 8.041747 7.274797 8.298583 27 C 12.678805 11.290767 9.285483 8.537776 9.496979 28 C 12.947818 11.742106 9.577712 8.827372 9.640898 29 C 11.998874 10.953380 8.697574 7.933939 8.622556 30 C 10.658131 9.582624 7.359567 6.560305 7.287841 31 C 14.319476 13.151108 10.951650 10.222623 10.996051 32 H 1.081504 3.132391 4.447908 5.200177 4.703733 33 H 3.148745 1.079604 2.839161 3.303565 3.985114 34 H 4.218931 3.438238 3.767909 2.779750 2.178048 35 H 5.497719 6.304991 6.119935 5.445264 3.885009 36 H 5.854313 5.206591 2.917556 2.196660 2.682641 37 H 9.619564 7.894450 6.494832 5.669826 6.852255 38 H 11.378150 9.782947 8.050338 7.311297 8.439049 39 H 13.541894 12.068724 10.146519 9.422158 10.434807 40 H 12.398048 11.506561 9.179681 8.437017 8.991037 41 H 9.963171 9.052719 6.764465 5.958090 6.540294 42 H 3.749729 3.337022 1.087606 2.183142 2.843189 43 H 4.126151 2.786988 1.092419 2.158110 3.472887 16 17 18 19 20 16 C 0.000000 17 C 1.388475 0.000000 18 C 2.435267 1.397937 0.000000 19 C 2.805058 2.398704 1.385273 0.000000 20 C 2.398100 2.727158 2.373003 1.369747 0.000000 21 C 3.580896 4.725284 5.027848 4.308935 3.014481 22 C 4.557787 5.752186 6.175932 5.556280 4.325922 23 C 6.526617 7.757253 8.358451 7.885128 6.704725 24 C 6.637097 7.763850 8.137899 7.495459 6.351210 25 C 7.950371 8.996841 9.255635 8.546437 7.471649 26 C 9.095505 10.189331 10.538449 9.883169 8.787021 27 C 10.324712 11.360584 11.622511 10.920540 9.876843 28 C 10.542440 11.472204 11.569633 10.784515 9.829204 29 C 9.579958 10.434799 10.420621 9.579525 8.678941 30 C 8.245686 9.151962 9.203727 8.386436 7.423200 31 C 11.905297 12.790869 12.829068 12.021371 11.115345 32 H 4.663124 4.743439 4.933300 4.937019 4.790545 33 H 3.998895 5.096950 6.028720 6.000092 5.066142 34 H 1.083579 2.134457 3.403515 3.887140 3.398613 35 H 3.400370 2.140391 1.090659 2.178154 3.380895 36 H 3.973266 4.898875 4.893406 3.939116 2.707077 37 H 7.391338 8.630784 9.309944 8.903978 7.736459 38 H 9.151343 10.316844 10.797974 10.222446 9.078747 39 H 11.220989 12.287291 12.607351 11.938756 10.876997 40 H 9.983012 10.734999 10.584265 9.688093 8.886000 41 H 7.552013 8.378823 8.319796 7.445259 6.535526 42 H 4.051005 4.998221 5.084497 4.180334 2.942607 43 H 4.386776 5.612172 6.095828 5.467281 4.175706 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 3.789973 2.424056 0.000000 24 C 3.522990 2.221903 1.405941 0.000000 25 C 4.800364 3.602963 2.552607 1.469158 0.000000 26 C 6.010402 4.722539 3.019654 2.505298 1.401940 27 C 7.211228 5.982074 4.403426 3.774737 2.421445 28 C 7.409470 6.327992 5.211785 4.260355 2.791412 29 C 6.474012 5.551157 4.965968 3.755079 2.422017 30 C 5.108267 4.167054 3.790643 2.476407 1.402920 31 C 8.789673 7.742287 6.615962 5.690124 4.221204 32 H 6.507709 7.733535 9.806684 9.937184 11.271936 33 H 4.626414 5.267684 6.631651 7.231687 8.680693 34 H 3.900918 4.652073 6.327955 6.665573 8.041273 35 H 6.073691 7.189731 9.332975 9.082979 10.147831 36 H 1.084744 2.090551 4.458222 3.863373 4.920640 37 H 4.839186 3.488824 1.082352 2.238464 2.935309 38 H 6.185621 4.832209 2.717748 2.743690 2.167752 39 H 8.144342 6.870671 5.060998 4.652939 3.406559 40 H 6.962833 6.198163 5.912055 4.625362 3.407794 41 H 4.486381 3.782804 4.063588 2.667292 2.150944 42 H 2.682386 3.845352 6.019736 5.834725 7.028081 43 H 2.811827 3.493696 5.175778 5.378521 6.699372 26 27 28 29 30 26 C 0.000000 27 C 1.386768 0.000000 28 C 2.410226 1.401831 0.000000 29 C 2.795749 2.433067 1.402696 0.000000 30 C 2.421403 2.794587 2.409387 1.385616 0.000000 31 C 3.716271 2.449705 1.429792 2.451302 3.716006 32 H 12.404422 13.650559 13.865638 12.869145 11.544283 33 H 9.520756 10.878011 11.446149 10.766423 9.394749 34 H 9.074619 10.357640 10.712342 9.861154 8.507375 35 H 11.436610 12.480286 12.370935 11.195917 10.027439 36 H 6.237593 7.312362 7.307731 6.227240 4.928988 37 H 2.884828 4.214295 5.254340 5.292599 4.304522 38 H 1.084923 2.131885 3.387053 3.880524 3.411709 39 H 2.150028 1.084844 2.159252 3.414728 3.879400 40 H 3.880746 3.414555 2.159850 1.085026 2.149984 41 H 3.400394 3.879128 3.396978 2.147487 1.084619 42 H 8.184674 9.342572 9.492899 8.521626 7.239337 43 H 7.651146 8.915625 9.325108 8.568834 7.247108 31 32 33 34 35 31 C 0.000000 32 H 15.221675 0.000000 33 H 12.867098 4.164827 0.000000 34 H 12.101647 4.948124 3.521501 0.000000 35 H 13.591483 5.498651 6.982910 4.269058 0.000000 36 H 8.625412 6.667652 5.407220 4.530145 5.887081 37 H 6.585294 10.665973 7.256612 7.085407 10.271955 38 H 4.579502 12.403579 9.235139 9.005640 11.727274 39 H 2.671510 14.535000 11.590679 11.187961 13.472222 40 H 2.673283 13.214138 11.406170 10.363053 11.297867 41 H 4.595725 10.799953 8.974554 7.926460 9.120691 42 H 10.817510 4.592919 3.831364 4.512427 6.118504 43 H 10.702849 5.155199 2.776720 4.420477 7.173051 36 37 38 39 40 36 H 0.000000 37 H 5.538121 0.000000 38 H 6.582951 2.227789 0.000000 39 H 8.309667 4.662872 2.456723 0.000000 40 H 6.561393 6.316486 4.965480 4.308431 0.000000 41 H 4.133633 4.786630 4.305255 4.963958 2.482814 42 H 2.684543 6.992589 8.317943 10.251378 8.897323 43 H 3.388870 5.998406 7.558248 9.707943 9.140507 41 42 43 41 H 0.000000 42 H 6.552407 0.000000 43 H 6.788390 1.784445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398853 0.0578328 0.0549764 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4093077338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3645171563 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-92500.chk" B after Tr= 0.000930 -0.001411 0.001003 Rot= 1.000000 0.000038 0.000009 -0.000025 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= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2485. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1918 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2866 225. Error on total polarization charges = 0.01000 SCF Done: E(RAPFD) = -1753.59117200 A.U. after 9 cycles NFock= 9 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 0.000020721 0.000036135 0.000052813 2 9 -0.000007947 -0.000038522 -0.000050658 3 9 -0.000032231 0.000018783 -0.000043390 4 8 -0.000037037 0.000006211 -0.000038479 5 1 0.000023741 0.000017533 0.000012830 6 7 -0.000038365 0.000106569 -0.000058344 7 7 0.000026502 -0.000201190 -0.000109560 8 7 0.000092260 -0.000083274 0.000105172 9 7 0.000039038 0.000030781 0.000019797 10 7 0.000078170 0.000010067 0.000040514 11 6 0.000058959 0.000141299 -0.000214237 12 6 -0.000025369 0.000024731 0.000197802 13 6 -0.000013450 0.000012013 0.000016553 14 6 -0.000178864 0.000056010 0.000080027 15 6 0.000036627 -0.000065738 -0.000012660 16 6 0.000058267 0.000032746 0.000012062 17 6 -0.000029754 0.000073840 0.000018650 18 6 0.000001120 -0.000073285 0.000009993 19 6 -0.000013440 0.000078909 0.000032588 20 6 0.000031953 -0.000004841 0.000018983 21 6 0.000007653 -0.000079451 0.000002822 22 6 0.000005182 -0.000044201 -0.000053903 23 6 -0.000014797 -0.000012887 -0.000100363 24 6 -0.000009803 0.000011482 0.000083813 25 6 -0.000005332 0.000027703 -0.000006119 26 6 0.000006352 -0.000019973 -0.000053856 27 6 -0.000006529 0.000034903 0.000050148 28 6 0.000080622 -0.000028222 -0.000002317 29 6 -0.000008804 0.000032878 0.000043270 30 6 0.000022748 -0.000066656 -0.000038803 31 6 -0.000157858 -0.000008732 -0.000051372 32 1 0.000006085 0.000004351 -0.000030643 33 1 0.000001941 0.000004519 0.000035766 34 1 -0.000013136 -0.000010236 0.000048566 35 1 -0.000001343 -0.000003937 -0.000011911 36 1 -0.000026205 -0.000014553 0.000007911 37 1 -0.000000439 -0.000012339 -0.000005647 38 1 -0.000007503 0.000003104 0.000002127 39 1 0.000003008 0.000002550 -0.000006828 40 1 0.000005910 -0.000010159 -0.000001932 41 1 -0.000003919 0.000006071 -0.000001381 42 1 0.000033307 -0.000002831 -0.000014397 43 1 -0.000008043 0.000007841 0.000014593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214237 RMS 0.000055363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207010 RMS 0.000046829 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= -5.06D-07 DEPred=-2.30D-06 R= 2.20D-01 Trust test= 2.20D-01 RLast= 2.06D-02 DXMaxT set to 3.83D-01 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00371 0.00669 0.01049 0.01161 0.01224 Eigenvalues --- 0.01327 0.01453 0.01569 0.01689 0.01784 Eigenvalues --- 0.01792 0.01833 0.01984 0.02020 0.02052 Eigenvalues --- 0.02063 0.02083 0.02122 0.02132 0.02143 Eigenvalues --- 0.02148 0.02166 0.02167 0.02182 0.02197 Eigenvalues --- 0.02200 0.02204 0.02238 0.02284 0.02325 Eigenvalues --- 0.02340 0.02461 0.02493 0.02521 0.02887 Eigenvalues --- 0.03244 0.05445 0.05500 0.06409 0.07162 Eigenvalues --- 0.07864 0.08449 0.09211 0.11621 0.12754 Eigenvalues --- 0.15767 0.15951 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16020 0.16070 Eigenvalues --- 0.16218 0.17321 0.19491 0.22038 0.22322 Eigenvalues --- 0.22696 0.22951 0.23294 0.23451 0.23572 Eigenvalues --- 0.23708 0.24021 0.24818 0.24872 0.24955 Eigenvalues --- 0.24992 0.25049 0.25480 0.25596 0.25894 Eigenvalues --- 0.27008 0.28392 0.29329 0.32762 0.34361 Eigenvalues --- 0.34427 0.34872 0.34904 0.35090 0.35240 Eigenvalues --- 0.35300 0.35312 0.35375 0.35517 0.35642 Eigenvalues --- 0.35731 0.35800 0.35951 0.37061 0.37320 Eigenvalues --- 0.40601 0.40917 0.41313 0.41559 0.42314 Eigenvalues --- 0.43228 0.43593 0.44305 0.45327 0.45477 Eigenvalues --- 0.46199 0.46522 0.46694 0.46732 0.48185 Eigenvalues --- 0.48477 0.49584 0.51274 0.51318 0.52262 Eigenvalues --- 0.53188 0.53847 0.54222 0.55796 0.56580 Eigenvalues --- 0.60159 0.68230 1.26125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.57133882D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59711 0.55595 -0.15590 -0.01409 0.01676 RFO-DIIS coefs: 0.00017 Iteration 1 RMS(Cart)= 0.00352770 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35899 -0.00004 -0.00005 -0.00001 -0.00006 3.35893 R2 3.18254 -0.00007 0.00008 -0.00026 -0.00017 3.18236 R3 2.55194 0.00006 -0.00003 0.00012 0.00009 2.55203 R4 2.60019 -0.00004 -0.00010 0.00016 0.00005 2.60025 R5 1.82759 -0.00003 0.00003 -0.00009 -0.00006 1.82753 R6 2.66593 -0.00002 -0.00011 0.00012 0.00001 2.66594 R7 2.56882 -0.00001 -0.00000 0.00001 0.00000 2.56882 R8 2.49534 0.00021 -0.00007 0.00022 0.00015 2.49549 R9 2.55386 0.00012 -0.00006 0.00013 0.00008 2.55394 R10 2.49502 0.00001 -0.00001 0.00002 0.00001 2.49503 R11 2.54407 -0.00012 0.00003 -0.00013 -0.00010 2.54397 R12 2.71898 0.00010 -0.00002 0.00013 0.00011 2.71910 R13 2.53754 0.00003 -0.00006 0.00014 0.00009 2.53763 R14 2.52652 0.00003 0.00002 -0.00001 0.00002 2.52654 R15 2.19761 0.00002 -0.00001 0.00002 0.00001 2.19763 R16 2.04375 0.00003 -0.00002 0.00005 0.00003 2.04378 R17 2.04016 0.00001 0.00002 -0.00002 -0.00000 2.04015 R18 2.92832 0.00014 0.00001 0.00020 0.00021 2.92853 R19 2.05528 0.00000 -0.00000 -0.00000 -0.00000 2.05527 R20 2.06437 -0.00000 -0.00000 0.00000 0.00000 2.06437 R21 2.94915 -0.00003 0.00036 -0.00057 -0.00022 2.94893 R22 2.79029 -0.00006 -0.00000 -0.00007 -0.00007 2.79021 R23 2.64027 -0.00006 0.00002 -0.00009 -0.00006 2.64021 R24 2.63689 0.00005 0.00010 -0.00010 -0.00001 2.63688 R25 2.62384 0.00001 -0.00002 0.00003 0.00001 2.62385 R26 2.04767 0.00001 0.00000 0.00000 0.00000 2.04767 R27 2.64172 -0.00004 0.00000 -0.00007 -0.00007 2.64165 R28 2.61779 0.00005 -0.00008 0.00022 0.00014 2.61792 R29 2.06105 0.00001 0.00000 0.00000 0.00001 2.06106 R30 2.58845 0.00003 0.00001 0.00004 0.00005 2.58850 R31 2.60986 -0.00004 0.00005 -0.00010 -0.00005 2.60981 R32 2.04987 -0.00001 -0.00002 0.00002 -0.00001 2.04986 R33 2.65684 0.00003 -0.00006 0.00015 0.00009 2.65693 R34 2.04535 0.00001 -0.00001 0.00002 0.00001 2.04536 R35 2.77631 -0.00003 -0.00001 -0.00002 -0.00003 2.77628 R36 2.64928 -0.00001 -0.00000 -0.00000 -0.00001 2.64928 R37 2.65114 -0.00004 0.00001 -0.00006 -0.00005 2.65108 R38 2.62061 0.00004 -0.00002 0.00008 0.00006 2.62067 R39 2.05021 -0.00001 0.00001 -0.00004 -0.00002 2.05019 R40 2.64908 -0.00002 0.00001 -0.00004 -0.00003 2.64905 R41 2.05006 -0.00001 0.00001 -0.00003 -0.00002 2.05004 R42 2.65071 -0.00001 -0.00001 0.00001 0.00000 2.65071 R43 2.70192 0.00001 0.00002 -0.00001 0.00000 2.70192 R44 2.61843 0.00004 -0.00000 0.00005 0.00004 2.61848 R45 2.05040 -0.00001 0.00001 -0.00003 -0.00002 2.05038 R46 2.04963 0.00001 0.00000 0.00000 0.00000 2.04964 A1 1.55080 0.00001 -0.00000 0.00003 0.00003 1.55083 A2 1.90338 -0.00002 0.00002 -0.00008 -0.00005 1.90333 A3 1.78698 0.00010 -0.00012 0.00028 0.00016 1.78714 A4 1.78432 0.00019 -0.00021 0.00051 0.00031 1.78463 A5 1.91716 -0.00010 0.00012 -0.00030 -0.00017 1.91698 A6 2.11012 0.00019 0.00001 0.00027 0.00028 2.11040 A7 2.24823 -0.00009 -0.00013 0.00001 -0.00012 2.24812 A8 1.95511 -0.00002 -0.00002 0.00003 0.00001 1.95512 A9 2.01137 -0.00019 0.00021 -0.00051 -0.00030 2.01107 A10 2.15082 0.00008 -0.00009 0.00020 0.00012 2.15094 A11 2.12095 0.00011 -0.00012 0.00030 0.00019 2.12114 A12 1.92483 -0.00001 0.00000 0.00002 0.00002 1.92485 A13 2.21967 0.00004 -0.00006 0.00016 0.00010 2.21977 A14 2.13868 -0.00003 0.00005 -0.00017 -0.00012 2.13856 A15 1.92901 0.00011 0.00005 0.00016 0.00021 1.92922 A16 1.88096 -0.00002 0.00028 -0.00027 0.00001 1.88098 A17 1.91715 -0.00005 -0.00037 0.00026 -0.00011 1.91704 A18 1.92907 0.00003 0.00023 -0.00005 0.00019 1.92925 A19 1.89011 -0.00007 -0.00020 -0.00000 -0.00021 1.88990 A20 1.91774 0.00001 0.00001 -0.00010 -0.00009 1.91765 A21 1.82815 -0.00001 -0.00024 0.00018 -0.00006 1.82809 A22 1.95646 -0.00005 -0.00018 0.00008 -0.00010 1.95636 A23 1.96026 -0.00003 0.00008 -0.00040 -0.00032 1.95994 A24 1.90680 0.00005 0.00033 -0.00021 0.00012 1.90692 A25 1.94017 -0.00002 0.00024 -0.00036 -0.00012 1.94005 A26 1.87250 0.00006 -0.00021 0.00068 0.00047 1.87296 A27 2.08545 -0.00014 -0.00025 0.00014 -0.00011 2.08534 A28 2.12740 0.00015 0.00025 -0.00006 0.00019 2.12760 A29 2.06564 -0.00001 0.00002 -0.00007 -0.00005 2.06559 A30 2.07199 0.00004 0.00001 0.00005 0.00006 2.07204 A31 2.13442 -0.00005 -0.00001 -0.00009 -0.00010 2.13432 A32 2.07508 0.00001 -0.00001 0.00008 0.00007 2.07514 A33 2.06530 -0.00000 0.00002 -0.00003 -0.00001 2.06528 A34 2.09041 0.00002 -0.00004 0.00012 0.00008 2.09049 A35 2.12666 -0.00002 0.00002 -0.00009 -0.00007 2.12659 A36 2.07779 0.00002 -0.00007 0.00021 0.00014 2.07793 A37 2.06169 -0.00002 0.00006 -0.00018 -0.00012 2.06157 A38 2.14285 -0.00000 -0.00000 -0.00001 -0.00001 2.14284 A39 2.07578 -0.00002 0.00016 -0.00037 -0.00021 2.07556 A40 2.04768 0.00006 0.00022 -0.00025 -0.00003 2.04764 A41 2.08961 -0.00005 -0.00011 0.00003 -0.00008 2.08952 A42 2.14478 -0.00001 -0.00013 0.00026 0.00013 2.14492 A43 2.22164 -0.00011 0.00008 -0.00033 -0.00026 2.22138 A44 2.04699 0.00007 -0.00001 0.00015 0.00014 2.04714 A45 2.01454 0.00004 -0.00006 0.00017 0.00011 2.01465 A46 1.96848 0.00001 0.00003 -0.00005 -0.00002 1.96846 A47 2.19505 -0.00006 0.00000 -0.00009 -0.00009 2.19496 A48 2.11814 0.00005 -0.00004 0.00015 0.00011 2.11825 A49 1.95166 0.00002 -0.00004 0.00010 0.00006 1.95172 A50 2.10202 -0.00002 -0.00000 -0.00004 -0.00004 2.10198 A51 2.22937 0.00000 0.00005 -0.00006 -0.00001 2.22937 A52 1.99863 -0.00002 0.00003 -0.00011 -0.00008 1.99856 A53 2.09948 -0.00000 -0.00006 0.00011 0.00005 2.09953 A54 2.18498 0.00003 0.00002 0.00001 0.00003 2.18500 A55 2.12066 0.00001 -0.00000 0.00003 0.00002 2.12068 A56 2.07902 -0.00001 0.00001 -0.00004 -0.00003 2.07899 A57 2.08350 0.00001 -0.00000 0.00001 0.00001 2.08351 A58 2.10353 -0.00001 -0.00000 -0.00001 -0.00001 2.10352 A59 2.10798 0.00001 -0.00002 0.00005 0.00003 2.10801 A60 2.07160 -0.00000 0.00002 -0.00004 -0.00002 2.07158 A61 2.08755 -0.00000 0.00001 -0.00002 -0.00001 2.08754 A62 2.10139 -0.00000 0.00000 -0.00000 -0.00000 2.10138 A63 2.09424 0.00000 -0.00001 0.00002 0.00002 2.09425 A64 2.10051 0.00000 -0.00001 0.00003 0.00002 2.10053 A65 2.09074 0.00001 0.00002 -0.00003 -0.00001 2.09073 A66 2.09194 -0.00001 -0.00001 -0.00000 -0.00001 2.09192 A67 2.08671 -0.00001 0.00001 -0.00003 -0.00002 2.08669 A68 2.09369 0.00000 -0.00001 0.00003 0.00002 2.09371 A69 2.10278 0.00000 0.00000 -0.00000 0.00000 2.10278 A70 2.10457 0.00001 -0.00000 0.00002 0.00001 2.10458 A71 2.07941 0.00000 -0.00000 0.00002 0.00002 2.07943 A72 2.09921 -0.00001 0.00000 -0.00003 -0.00003 2.09918 A73 3.14216 -0.00003 -0.00042 0.00012 -0.00030 3.14186 A74 3.13916 0.00015 0.00203 0.00071 0.00275 3.14191 D1 -0.00869 0.00003 0.00014 0.00060 0.00074 -0.00795 D2 3.07410 0.00003 0.00006 0.00077 0.00083 3.07493 D3 0.00177 -0.00003 -0.00012 -0.00059 -0.00072 0.00105 D4 3.12756 -0.00001 -0.00004 -0.00019 -0.00023 3.12734 D5 -2.88023 -0.00003 -0.00045 0.00035 -0.00010 -2.88033 D6 -0.81466 -0.00000 -0.00029 0.00024 -0.00004 -0.81471 D7 1.29515 0.00001 -0.00063 0.00089 0.00026 1.29541 D8 0.00361 -0.00002 -0.00070 0.00070 0.00000 0.00362 D9 3.13577 -0.00001 -0.00002 -0.00004 -0.00006 3.13571 D10 -0.01091 0.00002 0.00050 -0.00039 0.00011 -0.01080 D11 3.13024 0.00001 0.00016 -0.00014 0.00001 3.13025 D12 -0.01158 0.00000 -0.00023 0.00040 0.00017 -0.01141 D13 -3.03155 0.00002 -0.00025 0.00052 0.00027 -3.03128 D14 0.00492 0.00001 0.00058 -0.00069 -0.00011 0.00481 D15 -3.12742 -0.00000 -0.00007 0.00003 -0.00004 -3.12746 D16 0.01492 -0.00002 -0.00018 -0.00000 -0.00019 0.01474 D17 -3.12625 -0.00001 0.00014 -0.00024 -0.00010 -3.12635 D18 3.02251 -0.00001 -0.00014 -0.00011 -0.00026 3.02225 D19 -0.11866 0.00000 0.00018 -0.00035 -0.00017 -0.11883 D20 1.75555 0.00006 0.00070 -0.00013 0.00057 1.75613 D21 -0.35412 -0.00003 0.00021 -0.00000 0.00021 -0.35390 D22 -2.44307 0.00001 0.00025 0.00013 0.00038 -2.44269 D23 -1.23905 0.00007 0.00066 0.00003 0.00069 -1.23836 D24 2.93447 -0.00002 0.00017 0.00016 0.00033 2.93479 D25 0.84551 0.00002 0.00021 0.00029 0.00049 0.84601 D26 0.01342 -0.00002 -0.00012 -0.00042 -0.00054 0.01288 D27 -3.07230 -0.00002 -0.00004 -0.00058 -0.00062 -3.07292 D28 -0.01228 0.00001 0.00002 -0.00004 -0.00001 -0.01229 D29 -3.14020 0.00001 0.00014 0.00003 0.00016 -3.14004 D30 1.21187 -0.00006 -0.00362 0.00008 -0.00354 1.20833 D31 -0.88709 -0.00002 -0.00345 -0.00000 -0.00345 -0.89054 D32 -2.95026 -0.00011 -0.00354 -0.00048 -0.00402 -2.95428 D33 -2.99053 0.00000 -0.00309 -0.00018 -0.00327 -2.99380 D34 1.19370 0.00004 -0.00292 -0.00026 -0.00318 1.19052 D35 -0.86947 -0.00005 -0.00301 -0.00074 -0.00375 -0.87322 D36 -0.88895 -0.00002 -0.00307 -0.00033 -0.00340 -0.89235 D37 -2.98791 0.00002 -0.00290 -0.00041 -0.00331 -2.99122 D38 1.23210 -0.00007 -0.00299 -0.00089 -0.00388 1.22822 D39 -0.08320 -0.00000 -0.00065 0.00095 0.00029 -0.08290 D40 -3.11916 -0.00001 -0.00093 0.00088 -0.00005 -3.11921 D41 1.93516 -0.00001 -0.00085 0.00108 0.00024 1.93539 D42 -1.10081 -0.00002 -0.00112 0.00102 -0.00010 -1.10092 D43 -2.24298 0.00003 -0.00049 0.00092 0.00043 -2.24255 D44 1.00423 0.00002 -0.00077 0.00086 0.00009 1.00432 D45 0.14029 0.00001 -0.00043 0.00078 0.00035 0.14064 D46 -3.00807 0.00000 -0.00021 0.00040 0.00019 -3.00788 D47 -1.90166 0.00005 -0.00034 0.00104 0.00070 -1.90096 D48 1.23317 0.00005 -0.00012 0.00066 0.00054 1.23371 D49 2.29775 -0.00004 -0.00075 0.00109 0.00034 2.29809 D50 -0.85060 -0.00004 -0.00053 0.00071 0.00018 -0.85042 D51 -3.06566 -0.00002 -0.00006 -0.00026 -0.00031 -3.06597 D52 0.01251 -0.00000 -0.00020 0.00036 0.00015 0.01266 D53 -0.02595 0.00000 0.00022 -0.00019 0.00003 -0.02592 D54 3.05221 0.00002 0.00008 0.00042 0.00050 3.05271 D55 0.01802 0.00000 0.00053 -0.00038 0.00015 0.01817 D56 3.10863 0.00001 -0.00002 0.00051 0.00049 3.10912 D57 -3.01910 -0.00000 0.00027 -0.00046 -0.00019 -3.01929 D58 0.07151 0.00001 -0.00027 0.00043 0.00016 0.07167 D59 3.13665 -0.00002 -0.00005 -0.00007 -0.00012 3.13653 D60 -0.04871 -0.00001 -0.00010 0.00003 -0.00008 -0.04878 D61 0.05629 -0.00003 0.00009 -0.00065 -0.00056 0.05572 D62 -3.12906 -0.00002 0.00004 -0.00056 -0.00052 -3.12958 D63 -3.10529 0.00001 -0.00004 0.00004 -0.00000 -3.10529 D64 0.07944 0.00000 0.00015 -0.00024 -0.00009 0.07935 D65 0.08068 -0.00000 0.00001 -0.00005 -0.00004 0.08064 D66 -3.01778 -0.00000 0.00020 -0.00033 -0.00014 -3.01791 D67 -0.03571 0.00001 -0.00004 0.00026 0.00022 -0.03550 D68 3.06063 0.00001 -0.00024 0.00055 0.00031 3.06094 D69 3.04939 -0.00000 -0.00037 0.00044 0.00007 3.04946 D70 -0.04005 -0.00002 0.00018 -0.00046 -0.00028 -0.04033 D71 0.06664 -0.00002 0.00064 -0.00133 -0.00069 0.06595 D72 -3.13844 -0.00002 0.00056 -0.00115 -0.00059 -3.13903 D73 -3.06830 -0.00002 0.00042 -0.00095 -0.00053 -3.06883 D74 0.00981 -0.00002 0.00034 -0.00077 -0.00043 0.00937 D75 0.00554 0.00002 0.00009 0.00050 0.00059 0.00613 D76 3.13269 0.00001 -0.00003 0.00044 0.00040 3.13310 D77 -3.11883 -0.00000 -0.00001 0.00006 0.00005 -3.11877 D78 0.00833 -0.00001 -0.00013 -0.00000 -0.00013 0.00819 D79 -2.97755 -0.00001 0.00014 -0.00061 -0.00046 -2.97802 D80 0.16122 -0.00001 0.00022 -0.00074 -0.00052 0.16070 D81 0.17925 -0.00000 0.00027 -0.00054 -0.00027 0.17899 D82 -2.96516 -0.00000 0.00035 -0.00067 -0.00032 -2.96548 D83 -3.13983 -0.00000 0.00007 -0.00015 -0.00008 -3.13991 D84 0.01481 -0.00000 0.00008 -0.00020 -0.00012 0.01469 D85 0.00459 -0.00000 -0.00001 -0.00002 -0.00003 0.00456 D86 -3.12396 -0.00000 0.00000 -0.00007 -0.00007 -3.12402 D87 3.13989 0.00000 -0.00007 0.00013 0.00007 3.13996 D88 0.00076 0.00000 -0.00007 0.00016 0.00009 0.00085 D89 -0.00446 0.00000 0.00001 0.00000 0.00001 -0.00445 D90 3.13959 0.00000 0.00001 0.00003 0.00003 3.13963 D91 -0.00158 0.00000 0.00003 0.00001 0.00004 -0.00154 D92 -3.13889 -0.00000 -0.00001 -0.00000 -0.00001 -3.13890 D93 3.12723 0.00000 0.00002 0.00006 0.00008 3.12731 D94 -0.01008 0.00000 -0.00002 0.00005 0.00003 -0.01005 D95 -0.00160 -0.00000 -0.00006 0.00001 -0.00005 -0.00165 D96 -3.14135 -0.00001 -0.00013 0.00003 -0.00009 -3.14144 D97 3.13572 -0.00000 -0.00001 0.00002 0.00001 3.13573 D98 -0.00403 -0.00000 -0.00009 0.00005 -0.00004 -0.00407 D99 0.00173 0.00000 0.00006 -0.00002 0.00003 0.00176 D100 3.14145 0.00000 0.00000 0.00001 0.00002 3.14147 D101 3.14148 0.00001 0.00013 -0.00005 0.00008 3.14156 D102 -0.00199 0.00000 0.00007 -0.00001 0.00006 -0.00192 D103 0.00132 -0.00000 -0.00003 0.00002 -0.00001 0.00131 D104 3.14043 -0.00000 -0.00003 -0.00001 -0.00004 3.14039 D105 -3.13839 0.00000 0.00002 -0.00002 0.00000 -3.13838 D106 0.00072 -0.00000 0.00002 -0.00004 -0.00002 0.00070 Item Value Threshold Converged? Maximum Force 0.000207 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.021326 0.000006 NO RMS Displacement 0.003528 0.000004 NO Predicted change in Energy=-1.269206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174642 5.335659 7.760077 2 9 0 -0.078215 7.416462 1.249825 3 9 0 2.965401 10.134707 4.859120 4 8 0 2.666083 5.907056 5.074461 5 1 0 1.717161 5.732407 5.008860 6 7 0 4.855839 6.185993 1.572359 7 7 0 4.828589 8.202058 2.599804 8 7 0 4.674077 7.205885 3.499960 9 7 0 1.857032 7.717882 8.777681 10 7 0 -0.045664 9.147696 15.994058 11 6 0 4.936435 7.538583 1.463408 12 6 0 4.681927 6.016016 2.870333 13 6 0 4.382697 7.494381 4.879182 14 6 0 2.872682 7.299454 5.168095 15 6 0 2.040158 8.088735 4.110209 16 6 0 1.295692 7.387317 3.158483 17 6 0 0.634204 8.102677 2.169256 18 6 0 0.647076 9.500124 2.135975 19 6 0 1.417494 10.188061 3.059220 20 6 0 2.110473 9.478273 4.003817 21 6 0 2.511438 7.831241 6.497309 22 6 0 2.169363 7.107818 7.622896 23 6 0 1.764868 5.494006 9.385802 24 6 0 1.638808 6.842245 9.764174 25 6 0 1.281415 7.314459 11.108669 26 6 0 1.236442 6.440759 12.204138 27 6 0 0.894546 6.908151 13.464243 28 6 0 0.593842 8.265841 13.641272 29 6 0 0.639411 9.149655 12.552991 30 6 0 0.982112 8.671870 11.298292 31 6 0 0.241038 8.751962 14.938780 32 1 0 5.087041 8.049592 0.522200 33 1 0 4.559016 5.080631 3.395204 34 1 0 1.263565 6.304538 3.131914 35 1 0 0.013215 10.002746 1.404444 36 1 0 2.516715 8.909001 6.620063 37 1 0 1.616792 4.616501 10.001886 38 1 0 1.479419 5.389963 12.086565 39 1 0 0.862790 6.230798 14.311031 40 1 0 0.405349 10.199265 12.697179 41 1 0 1.019863 9.344794 10.448496 42 1 0 4.678587 8.522880 5.072889 43 1 0 4.945581 6.817859 5.526378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.196422 0.000000 3 F 5.663189 5.447886 0.000000 4 O 2.789362 4.943412 4.243701 0.000000 5 H 2.817072 4.493301 4.578293 0.967087 0.000000 6 N 6.797039 5.095388 5.474385 4.139753 4.676171 7 N 6.472101 5.149401 3.508718 4.008415 4.645826 8 N 5.281431 5.262294 3.653065 2.863224 3.631978 9 N 2.609862 7.778473 4.735467 4.200892 4.262122 10 N 9.341297 14.845560 11.577028 11.708669 11.638142 11 C 7.220001 5.020682 4.706983 4.566846 5.118225 12 C 5.537053 5.219794 4.885216 2.988926 3.666546 13 C 4.223167 5.751352 2.996740 2.346167 3.197882 14 C 3.325977 4.906559 2.853545 1.410753 1.953515 15 C 4.573735 3.622327 2.367054 2.466027 2.542475 16 C 5.114345 2.351903 3.637065 2.782107 2.517987 17 C 6.425466 1.350476 4.098657 4.170072 3.854131 18 C 7.162873 2.377595 3.632195 5.061742 4.857390 19 C 6.798319 3.632192 2.374554 4.893586 4.872756 20 C 5.592393 4.077486 1.375990 3.769426 3.898245 21 C 2.817081 5.866381 2.862813 2.398104 2.692854 22 C 1.777469 6.764828 4.175427 2.860608 2.988215 23 C 1.684034 8.560777 6.593044 4.423851 4.383690 24 C 2.563850 8.704713 6.054727 4.891143 4.883738 25 C 3.990811 9.952678 7.060204 6.348997 6.316680 26 C 4.674521 11.075978 8.401419 7.291159 7.246025 27 C 6.053833 12.263631 9.420576 8.633016 8.576280 28 C 6.758207 12.438692 9.286719 9.124051 9.066349 29 C 6.314708 11.457771 8.097915 8.399420 8.351829 30 C 5.007135 10.181946 6.894655 7.015413 6.981239 31 C 8.181915 13.757651 10.532507 10.548892 10.483319 32 H 8.260410 5.254538 5.259081 5.583421 6.070878 33 H 4.980200 5.618066 5.497848 2.661969 3.332391 34 H 4.815463 2.564957 4.533175 2.428691 2.013953 35 H 8.176035 2.592515 4.546163 6.105851 5.842178 36 H 3.766354 6.148235 2.191939 3.379774 3.650481 37 H 2.419523 9.344056 7.662727 5.200582 5.117190 38 H 4.382326 11.134085 8.772497 7.130579 7.089972 39 H 6.740714 13.148627 10.440312 9.416522 9.354610 40 H 7.152625 11.790663 8.245800 9.035475 8.987988 41 H 4.963293 9.462547 5.970780 6.588501 6.566979 42 H 4.863034 6.202188 2.361924 3.300411 4.069506 43 H 3.855442 6.624633 3.920181 2.495978 3.445102 6 7 8 9 10 6 N 0.000000 7 N 2.262941 0.000000 8 N 2.188347 1.351486 0.000000 9 N 7.953376 6.872462 6.004350 0.000000 10 N 15.517146 14.284909 13.496262 7.598732 0.000000 11 C 1.359363 1.320313 2.080160 7.938101 15.445076 12 C 1.320559 2.207594 1.346209 6.765584 14.296492 13 C 3.587593 2.428001 1.438884 4.650508 12.078258 14 C 4.254647 3.352071 2.456919 3.773028 11.363724 15 C 4.241364 3.173249 2.844180 4.685761 12.111892 16 C 4.078434 3.668417 3.400443 5.656833 13.024982 17 C 4.674630 4.217595 4.346905 6.731616 13.880902 18 C 5.386540 4.402858 4.831224 6.982309 13.879862 19 C 5.481744 3.973769 4.437675 6.244660 13.058838 20 C 4.928299 3.314835 3.462613 5.094407 12.187046 21 C 5.697209 4.549422 3.748624 2.375119 9.922705 22 C 6.684004 5.787943 4.825123 1.342854 8.896281 23 C 8.431064 7.922733 6.785069 2.307364 7.765084 24 C 8.825293 7.959396 6.970328 1.336986 6.853029 25 C 10.246519 9.261266 8.331530 2.434665 5.384136 26 C 11.233862 10.404274 9.389647 3.709014 4.830611 27 C 12.555089 11.626991 10.661165 4.852413 3.507067 28 C 12.967230 11.825868 10.982624 5.054743 2.592728 29 C 12.129957 10.840345 10.100205 4.217291 3.508600 30 C 10.760070 9.522594 8.751783 2.833559 4.830420 31 C 14.371562 13.175672 12.364821 6.452899 1.162934 32 H 2.151579 2.099163 3.122409 8.871074 16.337959 33 H 2.152370 3.232435 2.130943 6.574714 14.016962 34 H 3.917997 4.073465 3.546757 5.850165 13.237537 35 H 6.168210 5.278181 5.825570 7.936301 14.614767 36 H 6.193997 4.691163 4.158108 2.551325 9.720831 37 H 9.165787 8.829647 7.637207 3.342897 7.694259 38 H 11.071694 10.446217 9.339871 4.063313 5.631602 39 H 13.349914 12.520633 11.504606 5.815316 3.488003 40 H 12.636251 11.203163 10.572190 4.860773 3.489788 41 H 10.172441 8.798534 8.136975 2.477765 5.650439 42 H 4.212620 2.498314 2.051487 4.725957 11.915573 43 H 4.005193 3.239525 2.081020 4.573855 11.828483 11 12 13 14 15 11 C 0.000000 12 C 2.088642 0.000000 13 C 3.460650 2.512086 0.000000 14 C 4.247465 3.193789 1.549714 0.000000 15 C 3.961899 3.579441 2.536153 1.560507 0.000000 16 C 4.018852 3.664708 3.535799 2.556004 1.397139 17 C 4.396091 4.607572 4.665290 3.827399 2.396706 18 C 4.764303 5.381292 5.050055 4.357754 2.798267 19 C 4.685007 5.300770 4.400069 3.861214 2.428880 20 C 4.266396 4.459191 3.140875 2.585296 1.395378 21 C 5.595214 4.600110 2.496682 1.476518 2.446764 22 C 6.766205 5.485605 3.546300 2.560748 3.649364 23 C 8.775161 7.157727 5.582486 4.719740 5.885600 24 C 8.958903 7.580782 5.640687 4.780735 5.803632 25 C 10.316999 9.006643 6.961094 6.150023 7.081924 26 C 11.413082 9.958498 8.041394 7.274651 8.299004 27 C 12.678894 11.285880 9.285156 8.537694 9.497587 28 C 12.949417 11.738282 9.577306 8.827330 9.641803 29 C 12.001618 10.950593 8.697095 7.933942 8.623701 30 C 10.660485 9.579805 7.359037 6.560266 7.288898 31 C 14.321477 13.147407 10.951272 10.222603 10.997029 32 H 1.081520 3.132616 4.448332 5.201003 4.707318 33 H 3.148938 1.079603 2.838920 3.303035 3.988053 34 H 4.218620 3.440475 3.767979 2.779415 2.177961 35 H 5.505785 6.311871 6.120301 5.445127 3.884984 36 H 5.858684 5.207493 2.917826 2.196717 2.683153 37 H 9.615830 7.887505 6.494191 5.669306 6.851825 38 H 11.376247 9.776856 8.050091 7.311126 8.439197 39 H 13.541281 12.063229 10.146238 9.422047 10.435272 40 H 12.401919 11.504590 9.179149 8.437046 8.992385 41 H 9.966632 9.050968 6.763870 5.958103 6.541603 42 H 3.750157 3.337009 1.087604 2.183375 2.841926 43 H 4.126409 2.786941 1.092420 2.158057 3.473060 16 17 18 19 20 16 C 0.000000 17 C 1.388480 0.000000 18 C 2.435196 1.397902 0.000000 19 C 2.805148 2.398834 1.385345 0.000000 20 C 2.398031 2.727132 2.372939 1.369775 0.000000 21 C 3.580903 4.725434 5.028145 4.309498 3.015127 22 C 4.557675 5.752273 6.176308 5.557008 4.326691 23 C 6.525661 7.756423 8.358136 7.885459 6.705191 24 C 6.637016 7.764064 8.138628 7.496658 6.352387 25 C 7.950533 8.997404 9.256823 8.548085 7.473176 26 C 9.095238 10.189382 10.539211 9.884563 8.788384 27 C 10.324689 11.360959 11.623649 10.922261 9.878444 28 C 10.542925 11.473247 11.571437 10.786712 9.831109 29 C 9.580883 10.436386 10.422913 9.582035 8.681036 30 C 8.246508 9.153377 9.205775 8.388724 7.425149 31 C 11.905879 12.792064 12.831073 12.023743 11.117362 32 H 4.665076 4.747986 4.941822 4.947231 4.798203 33 H 4.003264 5.102927 6.034969 6.005655 5.070013 34 H 1.083581 2.134504 3.403487 3.887252 3.398538 35 H 3.400275 2.140287 1.090663 2.178215 3.380873 36 H 3.973532 4.899356 4.894080 3.940036 2.708107 37 H 7.390040 8.629542 9.309279 8.904078 7.736755 38 H 9.150619 10.316309 10.798169 10.223431 9.079831 39 H 11.220707 12.287346 12.608212 11.940305 10.878486 40 H 9.984312 10.737095 10.587080 9.690966 8.888297 41 H 7.553283 8.380776 8.322326 7.447860 6.537671 42 H 4.049497 4.996467 5.082671 4.178806 2.941241 43 H 4.387813 5.613287 6.096435 5.467406 4.175384 21 22 23 24 25 21 C 0.000000 22 C 1.381051 0.000000 23 C 3.789911 2.424014 0.000000 24 C 3.523067 2.221956 1.405989 0.000000 25 C 4.800486 3.603022 2.552655 1.469144 0.000000 26 C 6.010570 4.722615 3.019701 2.505297 1.401936 27 C 7.211422 5.982170 4.403515 3.774756 2.421462 28 C 7.409606 6.328044 5.211852 4.260337 2.791409 29 C 6.474101 5.551188 4.966036 3.755055 2.422020 30 C 5.108320 4.167056 3.790666 2.476348 1.402892 31 C 8.789817 7.742339 6.616034 5.690108 4.221202 32 H 6.510249 7.734318 9.804657 9.937912 11.273711 33 H 4.624012 5.262443 6.623096 7.224588 8.673534 34 H 3.900499 4.651306 6.326087 6.664594 8.040453 35 H 6.074028 7.190182 9.332690 9.083854 10.149247 36 H 1.084741 2.090595 4.458338 3.863630 4.920988 37 H 4.839112 3.488781 1.082359 2.238510 2.935375 38 H 6.185845 4.832328 2.717798 2.743725 2.167757 39 H 8.144551 6.870768 5.061076 4.652954 3.406565 40 H 6.962869 6.198156 5.912104 4.625313 3.407780 41 H 4.486370 3.782781 4.063609 2.667235 2.150930 42 H 2.684003 3.847225 6.022047 5.837204 7.030768 43 H 2.809752 3.490967 5.173459 5.375338 6.695872 26 27 28 29 30 26 C 0.000000 27 C 1.386800 0.000000 28 C 2.410231 1.401815 0.000000 29 C 2.795758 2.433067 1.402697 0.000000 30 C 2.421384 2.794587 2.409392 1.385638 0.000000 31 C 3.716283 2.449688 1.429794 2.451295 3.716014 32 H 12.404964 13.651974 13.868874 12.873675 11.548239 33 H 9.512453 10.869853 11.438972 10.760359 9.388825 34 H 9.073287 10.356522 10.711762 9.861083 8.507244 35 H 11.437544 12.481667 12.373113 11.198660 10.029866 36 H 6.238045 7.312840 7.308110 6.227505 4.929205 37 H 2.884874 4.214406 5.254450 5.292722 4.304592 38 H 1.084912 2.131893 3.387040 3.880522 3.411687 39 H 2.150046 1.084834 2.159239 3.414722 3.879390 40 H 3.880744 3.414546 2.159853 1.085014 2.149994 41 H 3.400383 3.879131 3.396977 2.147492 1.084621 42 H 8.187692 9.345648 9.495704 8.524067 7.241669 43 H 7.648032 8.912280 9.321255 8.564676 7.243027 31 32 33 34 35 31 C 0.000000 32 H 15.225468 0.000000 33 H 12.859928 4.165057 0.000000 34 H 12.101138 4.947201 3.525233 0.000000 35 H 13.593918 5.507893 6.989610 4.268989 0.000000 36 H 8.625800 6.673013 5.406212 4.529989 5.887824 37 H 6.585413 10.662701 7.247091 7.083131 10.271275 38 H 4.579493 12.402544 9.226015 9.003822 11.727541 39 H 2.671500 14.535617 11.581893 11.186542 13.473283 40 H 2.673286 13.220040 11.400882 10.363384 11.301250 41 H 4.595723 10.805131 8.969817 7.926848 9.123657 42 H 10.820357 4.593431 3.831188 4.511186 6.116632 43 H 10.698916 5.155480 2.776562 4.422013 7.173707 36 37 38 39 40 36 H 0.000000 37 H 5.538244 0.000000 38 H 6.583484 2.227780 0.000000 39 H 8.310188 4.662961 2.456722 0.000000 40 H 6.561554 6.316601 4.965467 4.308421 0.000000 41 H 4.133689 4.786705 4.305247 4.963952 2.482805 42 H 2.686360 6.994955 8.321147 10.254619 8.899474 43 H 3.386505 5.996414 7.555741 9.704842 9.136083 41 42 43 41 H 0.000000 42 H 6.554308 0.000000 43 H 6.784092 1.784386 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396569 0.0578360 0.0549707 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2334086966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1886392493 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-92500.chk" B after Tr= -0.000955 0.000755 -0.000653 Rot= 1.000000 -0.000018 -0.000014 0.000023 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3290 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3177 1051. Error on total polarization charges = 0.01000 SCF Done: E(RAPFD) = -1753.59117338 A.U. after 9 cycles NFock= 9 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 -0.000028661 0.000009570 0.000036356 2 9 0.000006104 -0.000011887 -0.000024617 3 9 -0.000030799 0.000003700 -0.000026866 4 8 0.000002821 0.000018702 -0.000020965 5 1 -0.000001895 0.000008843 0.000006247 6 7 -0.000031195 0.000032713 -0.000023368 7 7 -0.000032475 -0.000044759 -0.000047759 8 7 0.000043426 -0.000027907 0.000028065 9 7 0.000006924 0.000016443 0.000010119 10 7 -0.000016418 -0.000004697 -0.000000943 11 6 0.000050677 0.000060894 -0.000052922 12 6 -0.000019716 -0.000006266 0.000078759 13 6 0.000008651 -0.000020543 0.000019351 14 6 -0.000126576 0.000038538 0.000017562 15 6 0.000039494 -0.000060426 -0.000038344 16 6 0.000036888 0.000010783 0.000002791 17 6 -0.000032036 0.000049337 0.000023367 18 6 -0.000003542 -0.000038995 0.000002098 19 6 -0.000011432 0.000022787 -0.000003468 20 6 0.000044263 0.000016458 0.000033005 21 6 0.000026916 -0.000039233 0.000003439 22 6 0.000034839 -0.000023896 -0.000009598 23 6 0.000031912 -0.000006603 -0.000044063 24 6 -0.000028838 0.000011215 0.000033419 25 6 0.000001920 0.000015374 -0.000010146 26 6 0.000006676 -0.000006239 -0.000024145 27 6 -0.000008907 0.000016485 0.000015472 28 6 -0.000007781 -0.000018046 -0.000020502 29 6 -0.000008932 0.000010261 0.000019648 30 6 0.000017042 -0.000029078 -0.000015577 31 6 0.000030901 0.000011524 0.000014908 32 1 0.000004384 0.000002161 -0.000011399 33 1 0.000005147 -0.000002052 0.000013887 34 1 -0.000005242 -0.000006510 0.000021821 35 1 0.000000829 0.000004113 -0.000008341 36 1 -0.000018966 -0.000003795 0.000006715 37 1 0.000002500 -0.000006832 -0.000003608 38 1 -0.000003622 -0.000003599 0.000000993 39 1 -0.000000258 -0.000001875 -0.000002723 40 1 0.000000644 -0.000002798 -0.000000936 41 1 -0.000001071 0.000004215 -0.000000527 42 1 0.000005471 0.000001359 0.000002065 43 1 0.000009937 0.000000562 0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126576 RMS 0.000025879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072485 RMS 0.000016993 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= -1.38D-06 DEPred=-1.27D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 6.4395D-01 3.4463D-02 Trust test= 1.09D+00 RLast= 1.15D-02 DXMaxT set to 3.83D-01 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00362 0.00627 0.01008 0.01162 0.01226 Eigenvalues --- 0.01340 0.01454 0.01560 0.01686 0.01783 Eigenvalues --- 0.01792 0.01833 0.01967 0.02021 0.02060 Eigenvalues --- 0.02061 0.02092 0.02112 0.02123 0.02133 Eigenvalues --- 0.02164 0.02166 0.02167 0.02185 0.02197 Eigenvalues --- 0.02200 0.02232 0.02248 0.02280 0.02328 Eigenvalues --- 0.02439 0.02493 0.02507 0.02825 0.02975 Eigenvalues --- 0.03290 0.05480 0.05538 0.06260 0.07109 Eigenvalues --- 0.07994 0.08454 0.09194 0.11927 0.12801 Eigenvalues --- 0.15744 0.15876 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16007 0.16022 0.16067 Eigenvalues --- 0.16161 0.17094 0.19570 0.22030 0.22323 Eigenvalues --- 0.22765 0.23006 0.23302 0.23561 0.23697 Eigenvalues --- 0.23836 0.24008 0.24734 0.24929 0.24966 Eigenvalues --- 0.25027 0.25031 0.25478 0.25894 0.25923 Eigenvalues --- 0.26913 0.28052 0.29648 0.33279 0.33987 Eigenvalues --- 0.34383 0.34559 0.34894 0.35020 0.35255 Eigenvalues --- 0.35298 0.35311 0.35377 0.35539 0.35695 Eigenvalues --- 0.35730 0.35825 0.35981 0.36158 0.37121 Eigenvalues --- 0.40391 0.41015 0.41544 0.41877 0.42316 Eigenvalues --- 0.43150 0.43462 0.44234 0.45315 0.45400 Eigenvalues --- 0.46198 0.46531 0.46556 0.46777 0.47911 Eigenvalues --- 0.48478 0.49376 0.51337 0.51467 0.52258 Eigenvalues --- 0.53445 0.53845 0.54349 0.55737 0.56534 Eigenvalues --- 0.59918 0.66653 1.26166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-8.29621013D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60702 -0.30789 -0.06489 -0.19910 -0.03199 RFO-DIIS coefs: -0.00401 0.00086 Iteration 1 RMS(Cart)= 0.00357019 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35893 -0.00001 0.00025 -0.00016 0.00008 3.35901 R2 3.18236 -0.00004 -0.00006 -0.00021 -0.00027 3.18210 R3 2.55203 0.00002 -0.00001 0.00009 0.00008 2.55211 R4 2.60025 -0.00003 -0.00005 0.00010 0.00005 2.60029 R5 1.82753 -0.00000 -0.00014 0.00007 -0.00007 1.82746 R6 2.66594 -0.00003 0.00044 -0.00028 0.00016 2.66610 R7 2.56882 0.00001 0.00008 -0.00001 0.00007 2.56889 R8 2.49549 0.00007 -0.00014 0.00025 0.00011 2.49560 R9 2.55394 0.00005 -0.00009 0.00017 0.00008 2.55402 R10 2.49503 -0.00001 -0.00004 0.00001 -0.00003 2.49499 R11 2.54397 -0.00004 0.00006 -0.00013 -0.00007 2.54389 R12 2.71910 0.00001 -0.00002 0.00007 0.00005 2.71914 R13 2.53763 0.00001 0.00002 0.00010 0.00012 2.53774 R14 2.52654 0.00000 0.00011 -0.00011 0.00000 2.52654 R15 2.19763 0.00000 0.00003 -0.00002 0.00002 2.19764 R16 2.04378 0.00001 -0.00006 0.00008 0.00002 2.04379 R17 2.04015 0.00001 -0.00006 0.00006 -0.00000 2.04015 R18 2.92853 0.00004 0.00008 0.00021 0.00029 2.92883 R19 2.05527 0.00000 -0.00004 0.00004 -0.00000 2.05527 R20 2.06437 0.00001 -0.00006 0.00007 0.00000 2.06438 R21 2.94893 -0.00002 -0.00009 -0.00033 -0.00042 2.94852 R22 2.79021 -0.00002 -0.00002 -0.00000 -0.00002 2.79019 R23 2.64021 -0.00003 -0.00007 -0.00005 -0.00012 2.64009 R24 2.63688 0.00003 0.00011 0.00000 0.00011 2.63699 R25 2.62385 0.00001 0.00002 0.00003 0.00005 2.62390 R26 2.04767 0.00001 -0.00002 0.00004 0.00002 2.04769 R27 2.64165 -0.00003 0.00014 -0.00023 -0.00010 2.64156 R28 2.61792 0.00001 -0.00002 0.00015 0.00012 2.61805 R29 2.06106 0.00001 -0.00004 0.00006 0.00001 2.06107 R30 2.58850 0.00002 -0.00019 0.00020 0.00001 2.58851 R31 2.60981 -0.00001 0.00000 -0.00009 -0.00009 2.60972 R32 2.04986 -0.00000 -0.00001 -0.00001 -0.00002 2.04985 R33 2.65693 0.00002 -0.00003 0.00015 0.00012 2.65705 R34 2.04536 0.00000 -0.00001 0.00002 0.00002 2.04538 R35 2.77628 -0.00003 0.00009 -0.00015 -0.00006 2.77622 R36 2.64928 -0.00001 0.00005 -0.00006 -0.00001 2.64926 R37 2.65108 -0.00002 0.00004 -0.00009 -0.00005 2.65103 R38 2.62067 0.00001 0.00000 0.00006 0.00007 2.62074 R39 2.05019 0.00000 -0.00007 0.00004 -0.00003 2.05016 R40 2.64905 -0.00001 0.00004 -0.00007 -0.00003 2.64901 R41 2.05004 -0.00000 -0.00004 0.00001 -0.00002 2.05001 R42 2.65071 -0.00000 0.00005 -0.00004 0.00001 2.65072 R43 2.70192 0.00001 -0.00010 0.00010 -0.00000 2.70192 R44 2.61848 0.00002 -0.00004 0.00008 0.00004 2.61852 R45 2.05038 -0.00000 -0.00003 0.00000 -0.00003 2.05035 R46 2.04964 0.00000 -0.00003 0.00003 0.00000 2.04964 A1 1.55083 0.00000 -0.00006 0.00006 0.00000 1.55083 A2 1.90333 -0.00002 0.00002 -0.00023 -0.00021 1.90312 A3 1.78714 0.00004 -0.00038 0.00047 0.00008 1.78723 A4 1.78463 0.00005 -0.00042 0.00056 0.00014 1.78477 A5 1.91698 -0.00002 0.00019 -0.00024 -0.00005 1.91693 A6 2.11040 0.00004 -0.00015 0.00028 0.00012 2.11052 A7 2.24812 -0.00003 -0.00008 -0.00008 -0.00015 2.24796 A8 1.95512 -0.00001 0.00000 0.00000 0.00001 1.95513 A9 2.01107 -0.00006 0.00049 -0.00065 -0.00015 2.01091 A10 2.15094 0.00003 -0.00024 0.00028 0.00004 2.15098 A11 2.12114 0.00003 -0.00026 0.00037 0.00012 2.12126 A12 1.92485 -0.00002 0.00012 -0.00014 -0.00002 1.92483 A13 2.21977 0.00002 -0.00001 0.00015 0.00014 2.21992 A14 2.13856 -0.00000 -0.00011 -0.00001 -0.00012 2.13844 A15 1.92922 0.00001 0.00002 0.00004 0.00007 1.92929 A16 1.88098 0.00000 0.00007 -0.00011 -0.00005 1.88093 A17 1.91704 -0.00001 0.00001 -0.00000 0.00001 1.91705 A18 1.92925 0.00000 0.00015 -0.00009 0.00006 1.92931 A19 1.88990 0.00000 -0.00015 0.00016 0.00001 1.88992 A20 1.91765 -0.00000 -0.00010 -0.00001 -0.00010 1.91754 A21 1.82809 0.00001 -0.00023 0.00000 -0.00023 1.82786 A22 1.95636 -0.00003 0.00018 -0.00038 -0.00020 1.95616 A23 1.95994 -0.00001 -0.00044 -0.00010 -0.00054 1.95940 A24 1.90692 -0.00000 -0.00000 -0.00003 -0.00003 1.90689 A25 1.94005 -0.00004 -0.00027 -0.00024 -0.00051 1.93954 A26 1.87296 0.00006 0.00074 0.00070 0.00144 1.87440 A27 2.08534 -0.00006 0.00008 -0.00024 -0.00017 2.08518 A28 2.12760 0.00006 -0.00001 0.00034 0.00033 2.12792 A29 2.06559 -0.00001 -0.00008 -0.00006 -0.00014 2.06545 A30 2.07204 0.00002 0.00023 -0.00006 0.00017 2.07222 A31 2.13432 -0.00002 -0.00014 -0.00006 -0.00020 2.13412 A32 2.07514 0.00001 -0.00007 0.00013 0.00006 2.07520 A33 2.06528 -0.00000 -0.00005 0.00003 -0.00003 2.06526 A34 2.09049 0.00000 0.00022 -0.00008 0.00014 2.09063 A35 2.12659 0.00000 -0.00018 0.00009 -0.00009 2.12650 A36 2.07793 0.00000 -0.00012 0.00018 0.00006 2.07799 A37 2.06157 -0.00000 -0.00001 -0.00007 -0.00008 2.06149 A38 2.14284 -0.00000 0.00013 -0.00010 0.00003 2.14287 A39 2.07556 0.00000 0.00030 -0.00037 -0.00007 2.07549 A40 2.04764 0.00004 0.00010 -0.00001 0.00009 2.04774 A41 2.08952 -0.00002 0.00003 -0.00019 -0.00015 2.08937 A42 2.14492 -0.00001 -0.00016 0.00023 0.00007 2.14499 A43 2.22138 0.00000 -0.00009 -0.00008 -0.00018 2.22120 A44 2.04714 0.00001 0.00012 0.00008 0.00019 2.04733 A45 2.01465 -0.00001 -0.00002 0.00000 -0.00002 2.01463 A46 1.96846 0.00000 -0.00002 -0.00002 -0.00004 1.96843 A47 2.19496 0.00001 0.00003 0.00003 0.00006 2.19502 A48 2.11825 -0.00001 -0.00000 0.00000 0.00000 2.11825 A49 1.95172 0.00001 0.00013 -0.00000 0.00012 1.95185 A50 2.10198 -0.00001 -0.00006 -0.00002 -0.00008 2.10190 A51 2.22937 0.00000 -0.00006 0.00001 -0.00005 2.22932 A52 1.99856 -0.00001 -0.00005 -0.00005 -0.00009 1.99846 A53 2.09953 -0.00001 0.00007 -0.00002 0.00005 2.09958 A54 2.18500 0.00001 -0.00002 0.00007 0.00005 2.18505 A55 2.12068 -0.00000 -0.00002 0.00002 -0.00000 2.12068 A56 2.07899 -0.00000 0.00002 -0.00004 -0.00002 2.07897 A57 2.08351 0.00000 0.00000 0.00002 0.00002 2.08353 A58 2.10352 -0.00000 0.00000 -0.00003 -0.00002 2.10349 A59 2.10801 0.00000 0.00007 0.00001 0.00007 2.10809 A60 2.07158 -0.00000 -0.00007 0.00002 -0.00005 2.07154 A61 2.08754 0.00000 -0.00005 0.00004 -0.00001 2.08753 A62 2.10138 -0.00000 -0.00003 0.00000 -0.00003 2.10135 A63 2.09425 0.00000 0.00008 -0.00004 0.00004 2.09429 A64 2.10053 0.00000 0.00008 -0.00004 0.00003 2.10056 A65 2.09073 0.00000 -0.00006 0.00003 -0.00003 2.09070 A66 2.09192 -0.00000 -0.00002 0.00002 -0.00000 2.09192 A67 2.08669 -0.00000 -0.00006 0.00002 -0.00004 2.08664 A68 2.09371 0.00000 0.00008 -0.00004 0.00004 2.09376 A69 2.10278 0.00000 -0.00002 0.00002 0.00000 2.10278 A70 2.10458 0.00000 0.00003 -0.00001 0.00002 2.10460 A71 2.07943 0.00000 0.00003 -0.00000 0.00003 2.07946 A72 2.09918 -0.00000 -0.00006 0.00001 -0.00005 2.09913 A73 3.14186 -0.00000 -0.00020 0.00011 -0.00009 3.14177 A74 3.14191 -0.00003 0.00111 -0.00320 -0.00209 3.13982 D1 -0.00795 -0.00000 0.00007 -0.00016 -0.00009 -0.00804 D2 3.07493 -0.00000 0.00021 0.00011 0.00032 3.07526 D3 0.00105 0.00001 -0.00028 0.00036 0.00008 0.00114 D4 3.12734 0.00000 -0.00016 0.00017 0.00002 3.12735 D5 -2.88033 -0.00001 0.00088 -0.00056 0.00033 -2.88000 D6 -0.81471 -0.00003 0.00083 -0.00078 0.00005 -0.81466 D7 1.29541 0.00003 0.00161 -0.00022 0.00139 1.29680 D8 0.00362 -0.00002 -0.00004 -0.00086 -0.00090 0.00272 D9 3.13571 -0.00000 0.00014 -0.00015 -0.00001 3.13570 D10 -0.01080 0.00001 0.00003 0.00039 0.00042 -0.01038 D11 3.13025 0.00001 0.00019 0.00026 0.00045 3.13070 D12 -0.01141 -0.00001 0.00000 -0.00064 -0.00064 -0.01205 D13 -3.03128 -0.00000 0.00034 -0.00033 0.00002 -3.03127 D14 0.00481 0.00002 0.00002 0.00094 0.00096 0.00577 D15 -3.12746 0.00000 -0.00015 0.00024 0.00009 -3.12737 D16 0.01474 -0.00000 -0.00002 0.00015 0.00013 0.01487 D17 -3.12635 0.00000 -0.00016 0.00027 0.00010 -3.12624 D18 3.02225 -0.00001 -0.00040 -0.00016 -0.00056 3.02169 D19 -0.11883 -0.00000 -0.00055 -0.00004 -0.00059 -0.11942 D20 1.75613 -0.00000 0.00026 -0.00029 -0.00003 1.75610 D21 -0.35390 -0.00001 0.00003 -0.00014 -0.00012 -0.35402 D22 -2.44269 0.00000 0.00010 -0.00007 0.00003 -2.44265 D23 -1.23836 0.00001 0.00066 0.00009 0.00074 -1.23762 D24 2.93479 0.00000 0.00042 0.00024 0.00066 2.93545 D25 0.84601 0.00001 0.00050 0.00031 0.00081 0.84682 D26 0.01288 0.00000 0.00017 -0.00011 0.00006 0.01295 D27 -3.07292 -0.00000 0.00003 -0.00036 -0.00033 -3.07325 D28 -0.01229 0.00000 -0.00040 0.00040 0.00000 -0.01229 D29 -3.14004 -0.00000 -0.00024 0.00003 -0.00021 -3.14025 D30 1.20833 -0.00001 -0.00070 -0.00001 -0.00072 1.20761 D31 -0.89054 0.00002 -0.00078 0.00044 -0.00034 -0.89088 D32 -2.95428 -0.00003 -0.00153 -0.00026 -0.00178 -2.95607 D33 -2.99380 -0.00000 -0.00051 -0.00018 -0.00069 -2.99449 D34 1.19052 0.00003 -0.00059 0.00027 -0.00032 1.19020 D35 -0.87322 -0.00002 -0.00133 -0.00042 -0.00176 -0.87498 D36 -0.89235 -0.00000 -0.00064 -0.00014 -0.00077 -0.89313 D37 -2.99122 0.00003 -0.00072 0.00032 -0.00040 -2.99162 D38 1.22822 -0.00003 -0.00146 -0.00038 -0.00184 1.22638 D39 -0.08290 0.00001 -0.00127 0.00017 -0.00110 -0.08401 D40 -3.11921 0.00000 -0.00114 -0.00024 -0.00138 -3.12060 D41 1.93539 0.00000 -0.00145 -0.00006 -0.00151 1.93388 D42 -1.10092 -0.00000 -0.00132 -0.00047 -0.00180 -1.10271 D43 -2.24255 -0.00001 -0.00135 0.00005 -0.00130 -2.24385 D44 1.00432 -0.00001 -0.00122 -0.00036 -0.00158 1.00274 D45 0.14064 0.00001 0.00102 0.00068 0.00170 0.14234 D46 -3.00788 0.00000 0.00052 0.00031 0.00083 -3.00704 D47 -1.90096 0.00002 0.00177 0.00090 0.00267 -1.89829 D48 1.23371 0.00001 0.00128 0.00053 0.00180 1.23551 D49 2.29809 0.00001 0.00148 0.00063 0.00211 2.30020 D50 -0.85042 -0.00000 0.00098 0.00026 0.00124 -0.84918 D51 -3.06597 -0.00001 -0.00007 -0.00035 -0.00042 -3.06639 D52 0.01266 -0.00000 0.00040 -0.00009 0.00031 0.01298 D53 -0.02592 -0.00000 -0.00019 0.00007 -0.00012 -0.02604 D54 3.05271 0.00001 0.00028 0.00034 0.00061 3.05332 D55 0.01817 -0.00000 0.00065 -0.00051 0.00014 0.01831 D56 3.10912 0.00000 0.00007 0.00034 0.00041 3.10953 D57 -3.01929 -0.00000 0.00077 -0.00090 -0.00014 -3.01942 D58 0.07167 0.00000 0.00019 -0.00006 0.00013 0.07180 D59 3.13653 -0.00001 0.00051 -0.00086 -0.00035 3.13617 D60 -0.04878 0.00000 0.00005 0.00016 0.00021 -0.04857 D61 0.05572 -0.00002 0.00006 -0.00110 -0.00105 0.05468 D62 -3.12958 -0.00001 -0.00040 -0.00008 -0.00048 -3.13006 D63 -3.10529 0.00001 -0.00038 0.00064 0.00026 -3.10503 D64 0.07935 0.00001 -0.00043 0.00036 -0.00007 0.07927 D65 0.08064 -0.00000 0.00009 -0.00040 -0.00031 0.08032 D66 -3.01791 -0.00001 0.00003 -0.00068 -0.00064 -3.01856 D67 -0.03550 0.00000 -0.00010 0.00040 0.00030 -0.03519 D68 3.06094 0.00001 -0.00005 0.00070 0.00065 3.06159 D69 3.04946 0.00000 -0.00064 0.00069 0.00005 3.04951 D70 -0.04033 -0.00000 -0.00005 -0.00019 -0.00023 -0.04056 D71 0.06595 -0.00002 -0.00114 -0.00096 -0.00210 0.06386 D72 -3.13903 -0.00001 -0.00099 -0.00067 -0.00166 -3.14069 D73 -3.06883 -0.00001 -0.00065 -0.00059 -0.00125 -3.07007 D74 0.00937 -0.00001 -0.00050 -0.00031 -0.00081 0.00857 D75 0.00613 -0.00001 0.00045 -0.00052 -0.00007 0.00606 D76 3.13310 -0.00000 0.00029 -0.00013 0.00016 3.13325 D77 -3.11877 -0.00000 0.00032 -0.00031 0.00001 -3.11877 D78 0.00819 0.00000 0.00015 0.00008 0.00023 0.00842 D79 -2.97802 -0.00001 -0.00069 -0.00057 -0.00126 -2.97928 D80 0.16070 -0.00001 -0.00075 -0.00060 -0.00135 0.15936 D81 0.17899 -0.00001 -0.00051 -0.00098 -0.00150 0.17749 D82 -2.96548 -0.00001 -0.00057 -0.00101 -0.00158 -2.96706 D83 -3.13991 -0.00000 -0.00011 -0.00002 -0.00013 -3.14005 D84 0.01469 -0.00000 -0.00016 -0.00011 -0.00027 0.01442 D85 0.00456 -0.00000 -0.00005 0.00000 -0.00005 0.00451 D86 -3.12402 -0.00000 -0.00010 -0.00009 -0.00019 -3.12421 D87 3.13996 0.00000 0.00011 0.00003 0.00014 3.14010 D88 0.00085 0.00000 0.00013 0.00001 0.00014 0.00099 D89 -0.00445 0.00000 0.00005 0.00000 0.00006 -0.00439 D90 3.13963 0.00000 0.00007 -0.00001 0.00006 3.13968 D91 -0.00154 -0.00000 0.00003 -0.00007 -0.00004 -0.00158 D92 -3.13890 -0.00000 -0.00002 0.00000 -0.00002 -3.13892 D93 3.12731 0.00000 0.00007 0.00002 0.00010 3.12741 D94 -0.01005 0.00000 0.00003 0.00009 0.00012 -0.00993 D95 -0.00165 0.00000 -0.00000 0.00013 0.00012 -0.00153 D96 -3.14144 0.00000 -0.00003 0.00022 0.00019 -3.14125 D97 3.13573 0.00000 0.00004 0.00006 0.00010 3.13583 D98 -0.00407 0.00000 0.00002 0.00015 0.00017 -0.00390 D99 0.00176 -0.00000 0.00001 -0.00012 -0.00012 0.00165 D100 3.14147 -0.00000 -0.00001 -0.00003 -0.00003 3.14144 D101 3.14156 -0.00000 0.00003 -0.00021 -0.00018 3.14138 D102 -0.00192 -0.00000 0.00002 -0.00012 -0.00010 -0.00202 D103 0.00131 0.00000 -0.00003 0.00006 0.00002 0.00133 D104 3.14039 0.00000 -0.00005 0.00007 0.00003 3.14042 D105 -3.13838 -0.00000 -0.00002 -0.00004 -0.00006 -3.13844 D106 0.00070 -0.00000 -0.00003 -0.00002 -0.00006 0.00064 Item Value Threshold Converged? Maximum Force 0.000072 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.013623 0.000006 NO RMS Displacement 0.003570 0.000004 NO Predicted change in Energy=-4.130013D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172564 5.336993 7.759139 2 9 0 -0.072477 7.414176 1.243080 3 9 0 2.959394 10.137487 4.858581 4 8 0 2.663120 5.909126 5.074620 5 1 0 1.714335 5.734554 5.007420 6 7 0 4.857392 6.183741 1.576454 7 7 0 4.829575 8.201039 2.601250 8 7 0 4.673660 7.206081 3.502569 9 7 0 1.855142 7.718813 8.777887 10 7 0 -0.041623 9.144919 15.996607 11 6 0 4.939285 7.536158 1.465876 12 6 0 4.681775 6.015449 2.874477 13 6 0 4.380032 7.496311 4.880976 14 6 0 2.869425 7.301685 5.167824 15 6 0 2.038678 8.089898 4.108072 16 6 0 1.297190 7.387457 3.154868 17 6 0 0.636698 8.101680 2.164116 18 6 0 0.647873 9.499085 2.130564 19 6 0 1.415322 10.188304 3.055422 20 6 0 2.107330 9.479567 4.001524 21 6 0 2.507300 7.833169 6.496908 22 6 0 2.166742 7.109243 7.622573 23 6 0 1.764193 5.494664 9.385137 24 6 0 1.637987 6.842750 9.764241 25 6 0 1.281802 7.314294 11.109256 26 6 0 1.236561 6.439813 12.204083 27 6 0 0.895955 6.906658 13.464778 28 6 0 0.596906 8.264541 13.642993 29 6 0 0.642661 9.149120 12.555336 30 6 0 0.984054 8.671855 11.300057 31 6 0 0.245677 8.750103 14.941137 32 1 0 5.091462 8.045884 0.524213 33 1 0 4.557813 5.080847 3.400495 34 1 0 1.266197 6.304621 3.128857 35 1 0 0.015252 10.000661 1.397236 36 1 0 2.511292 8.910913 6.619778 37 1 0 1.616891 4.616851 10.000984 38 1 0 1.478174 5.388818 12.085609 39 1 0 0.863976 6.228695 14.311052 40 1 0 0.409858 10.198870 12.700426 41 1 0 1.021956 9.345382 10.450743 42 1 0 4.675653 8.525045 5.073835 43 1 0 4.941948 6.820681 5.529945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.198189 0.000000 3 F 5.663664 5.447982 0.000000 4 O 2.788301 4.942607 4.244230 0.000000 5 H 2.817798 4.492670 4.578007 0.967049 0.000000 6 N 6.793444 5.092025 5.477852 4.138527 4.674624 7 N 6.470417 5.147222 3.513254 4.007987 4.645205 8 N 5.278954 5.260647 3.656585 2.862815 3.631470 9 N 2.609918 7.783434 4.736066 4.200236 4.263042 10 N 9.341242 14.854729 11.577864 11.707937 11.639424 11 C 7.217773 5.018194 4.711404 4.566311 5.117482 12 C 5.533206 5.217356 4.888197 2.987793 3.665250 13 C 4.221302 5.750293 2.999087 2.346155 3.197767 14 C 3.325740 4.906226 2.854032 1.410840 1.953423 15 C 4.574572 3.622396 2.367193 2.465747 2.541981 16 C 5.115662 2.351943 3.637063 2.781487 2.517548 17 C 6.427026 1.350518 4.098727 4.169498 3.853435 18 C 7.164395 2.377683 3.632184 5.061273 4.856473 19 C 6.799528 3.632343 2.374473 4.893416 4.871918 20 C 5.593286 4.077550 1.376015 3.769414 3.897614 21 C 2.817121 5.868007 2.863283 2.397733 2.692870 22 C 1.777513 6.767940 4.175909 2.859849 2.988890 23 C 1.683893 8.564518 6.593483 4.422714 4.384568 24 C 2.563886 8.709902 6.055321 4.890306 4.884799 25 C 3.990797 9.959191 7.060855 6.348178 6.317837 26 C 4.674381 11.081812 8.402223 7.290126 7.246903 27 C 6.053750 12.270507 9.421394 8.632073 8.577323 28 C 6.758178 12.447050 9.287367 9.123280 9.067668 29 C 6.314778 11.466847 8.098405 8.398864 8.353369 30 C 5.007191 10.190231 6.895119 7.014841 6.982716 31 C 8.181889 13.766724 10.533140 10.548144 10.484713 32 H 8.258463 5.251865 5.263769 5.582901 6.070122 33 H 4.975219 5.615910 5.500052 2.660565 3.330902 34 H 4.816359 2.565018 4.533181 2.427715 2.013654 35 H 8.177874 2.592559 4.546164 6.105327 5.841231 36 H 3.766402 6.150200 2.192509 3.379539 3.650218 37 H 2.419348 9.347720 7.663162 5.199388 5.118050 38 H 4.382146 11.138538 8.773472 7.129431 7.090561 39 H 6.740556 13.155007 10.441200 9.415451 9.355471 40 H 7.152713 11.800761 8.246117 9.035044 8.989667 41 H 4.963448 9.471452 5.971045 6.588169 6.568655 42 H 4.862097 6.201085 2.364710 3.300504 4.069479 43 H 3.852288 6.623738 3.922047 2.496260 3.445314 6 7 8 9 10 6 N 0.000000 7 N 2.262846 0.000000 8 N 2.188345 1.351528 0.000000 9 N 7.951766 6.872456 6.002992 0.000000 10 N 15.514823 14.284785 13.494219 7.598777 0.000000 11 C 1.359399 1.320294 2.080295 7.937935 15.444731 12 C 1.320616 2.207556 1.346169 6.763251 14.293158 13 C 3.587559 2.428144 1.438908 4.648708 12.075851 14 C 4.254380 3.352362 2.457127 3.772973 11.363725 15 C 4.241187 3.173637 2.844450 4.688130 12.115197 16 C 4.076194 3.666899 3.399167 5.660340 13.030401 17 C 4.673125 4.216773 4.346333 6.735960 13.888350 18 C 5.386890 4.403759 4.831896 6.986685 13.887692 19 C 5.483768 3.976508 4.439635 6.248074 13.064670 20 C 4.930139 3.317532 3.464642 5.096813 12.190652 21 C 5.696877 4.550213 3.748655 2.375133 9.922801 22 C 6.682193 5.787606 4.823737 1.342915 8.896364 23 C 8.427231 7.920995 6.782222 2.307350 7.765106 24 C 8.822625 7.958620 6.968202 1.336988 6.852989 25 C 10.243891 9.260626 8.329351 2.434674 5.384128 26 C 11.230426 10.403176 9.387073 3.709083 4.830589 27 C 12.551806 11.626050 10.658626 4.852482 3.506996 28 C 12.964676 11.825381 10.980367 5.054724 2.592736 29 C 12.128201 10.840338 10.098363 4.217227 3.508648 30 C 10.758341 9.522549 8.750000 2.833447 4.830464 31 C 14.369025 13.175220 12.362518 6.452874 1.162944 32 H 2.151645 2.099223 3.122568 8.871520 16.338648 33 H 2.152498 3.232375 2.130836 6.571122 14.011907 34 H 3.914236 4.070925 3.544445 5.853062 13.242231 35 H 6.168251 5.278825 5.826051 7.941413 14.624540 36 H 6.194898 4.693285 4.159239 2.551288 9.720960 37 H 9.161260 8.827447 7.633960 3.342888 7.694255 38 H 11.067671 10.444786 9.337138 4.063497 5.631517 39 H 13.346137 12.519409 11.501838 5.815391 3.487917 40 H 12.635053 11.203508 10.570590 4.860642 3.489908 41 H 10.171507 8.798979 8.135642 2.477574 5.650486 42 H 4.212648 2.498470 2.051474 4.724965 11.914020 43 H 4.005362 3.239641 2.081048 4.569917 11.823243 11 12 13 14 15 11 C 0.000000 12 C 2.088786 0.000000 13 C 3.460819 2.511980 0.000000 14 C 4.247790 3.193502 1.549869 0.000000 15 C 3.962493 3.579254 2.536073 1.560287 0.000000 16 C 4.017420 3.662846 3.534856 2.555635 1.397077 17 C 4.395408 4.606477 4.664799 3.827182 2.396800 18 C 4.765617 5.381588 5.050235 4.357615 2.798335 19 C 4.688161 5.302375 4.401020 3.861247 2.428981 20 C 4.269230 4.460731 3.141960 2.585385 1.395437 21 C 5.595896 4.599397 2.496364 1.476507 2.447867 22 C 6.765661 5.483265 3.544690 2.560584 3.651000 23 C 8.772890 7.153474 5.580024 4.719384 5.887104 24 C 8.957804 7.577461 5.638459 4.780597 5.805874 25 C 10.316065 9.003245 6.958709 6.149905 7.084561 26 C 11.411452 9.954453 8.038998 7.274476 8.301299 27 C 12.677478 11.281895 9.282679 8.537568 9.500201 28 C 12.948706 11.734800 9.574715 8.827227 9.644892 29 C 12.001615 10.947756 8.694568 7.933904 8.627113 30 C 10.660431 9.577058 7.356573 6.560204 7.292157 31 C 14.320834 13.143880 10.948594 10.222505 11.000274 32 H 1.081530 3.132770 4.448544 5.201384 4.708022 33 H 3.149099 1.079603 2.838644 3.302458 3.987618 34 H 4.215895 3.437223 3.766432 2.778824 2.177798 35 H 5.506777 6.311941 6.120418 5.445008 3.885087 36 H 5.860700 5.207877 2.918341 2.196826 2.684417 37 H 9.612946 7.882683 6.491588 5.668916 6.853202 38 H 11.374054 9.772445 8.047921 7.310977 8.441036 39 H 13.539430 12.058869 10.143758 9.421876 10.437663 40 H 12.402455 11.502155 9.176596 8.437017 8.996075 41 H 9.967277 9.048898 6.761512 5.958110 6.545185 42 H 3.750303 3.336958 1.087603 2.183553 2.841776 43 H 4.126569 2.787041 1.092422 2.158205 3.472983 16 17 18 19 20 16 C 0.000000 17 C 1.388508 0.000000 18 C 2.435115 1.397852 0.000000 19 C 2.805100 2.398891 1.385411 0.000000 20 C 2.397932 2.727159 2.372949 1.369778 0.000000 21 C 3.582213 4.726979 5.029682 4.310788 3.016213 22 C 4.560034 5.755060 6.179035 5.559147 4.328275 23 C 6.528170 7.759569 8.361243 7.887791 6.706749 24 C 6.640531 7.768486 8.143062 7.500037 6.354683 25 C 7.954740 9.002870 9.262402 8.552310 7.475946 26 C 9.098901 10.194242 10.544263 9.888434 8.790922 27 C 10.328911 11.366629 11.629558 10.926739 9.881319 28 C 10.548007 11.480102 11.578546 10.792003 9.834409 29 C 9.586483 10.443879 10.430646 9.587766 8.684592 30 C 8.251778 9.160304 9.212867 8.394022 7.428508 31 C 11.911281 12.799438 12.838750 12.029410 11.120836 32 H 4.663729 4.747348 4.943443 4.950857 4.801268 33 H 4.001555 5.101883 6.034996 6.006700 5.070980 34 H 1.083592 2.134577 3.403456 3.887239 3.398431 35 H 3.400217 2.140194 1.090669 2.178300 3.380924 36 H 3.974992 4.901212 4.896051 3.941765 2.709577 37 H 7.392413 8.632573 9.312288 8.906320 7.738221 38 H 9.153439 10.320064 10.802158 10.226597 9.081987 39 H 11.224564 12.292591 12.613740 11.944525 10.881198 40 H 9.990450 10.745394 10.595676 9.697276 8.892115 41 H 7.559036 8.388290 8.330003 7.453591 6.541290 42 H 4.048525 4.995885 5.082776 4.179735 2.942321 43 H 4.387081 5.612926 6.096615 5.468202 4.176219 21 22 23 24 25 21 C 0.000000 22 C 1.381004 0.000000 23 C 3.789813 2.423952 0.000000 24 C 3.523081 2.222013 1.406053 0.000000 25 C 4.800504 3.603072 2.552713 1.469112 0.000000 26 C 6.010663 4.722669 3.019629 2.505261 1.401931 27 C 7.211523 5.982249 4.403525 3.774741 2.421472 28 C 7.409604 6.328077 5.211921 4.260289 2.791393 29 C 6.474037 5.551223 4.966191 3.755027 2.422031 30 C 5.108220 4.167061 3.790789 2.476284 1.402865 31 C 8.789807 7.742370 6.616110 5.690060 4.221186 32 H 6.511238 7.734209 9.802826 9.937410 11.273503 33 H 4.622516 5.259045 6.617514 7.219899 8.668653 34 H 3.901354 4.653158 6.328117 6.667543 8.044032 35 H 6.075770 7.193333 9.336454 9.089139 10.155987 36 H 1.084732 2.090533 4.458264 3.863626 4.921001 37 H 4.839017 3.488724 1.082368 2.238553 2.935430 38 H 6.186076 4.832461 2.717639 2.743758 2.167783 39 H 8.144673 6.870831 5.061011 4.652918 3.406553 40 H 6.962719 6.198148 5.912269 4.625260 3.407769 41 H 4.486185 3.782777 4.063800 2.667199 2.150925 42 H 2.684322 3.846452 6.020559 5.835875 7.029257 43 H 2.808498 3.487711 5.169038 5.370839 6.690967 26 27 28 29 30 26 C 0.000000 27 C 1.386834 0.000000 28 C 2.410240 1.401798 0.000000 29 C 2.795790 2.433080 1.402702 0.000000 30 C 2.421370 2.794584 2.409386 1.385661 0.000000 31 C 3.716283 2.449651 1.429793 2.451297 3.716018 32 H 12.403994 13.651312 13.869075 12.874660 11.549088 33 H 9.506874 10.864280 11.433874 10.755946 9.384571 34 H 9.076281 10.360057 10.716170 9.866026 8.511869 35 H 11.443740 12.488958 12.381883 11.208121 10.038435 36 H 6.238248 7.313028 7.308093 6.227309 4.928957 37 H 2.884698 4.214360 5.254545 5.292948 4.304780 38 H 1.084898 2.131883 3.387014 3.880541 3.411682 39 H 2.150049 1.084821 2.159236 3.414733 3.879374 40 H 3.880761 3.414555 2.159872 1.084999 2.150003 41 H 3.400381 3.879131 3.396961 2.147485 1.084624 42 H 8.186329 9.344154 9.493920 8.522168 7.239841 43 H 7.643237 8.907246 9.315883 8.559300 7.237815 31 32 33 34 35 31 C 0.000000 32 H 15.225808 0.000000 33 H 12.854741 4.165240 0.000000 34 H 12.105858 4.944574 3.522235 0.000000 35 H 13.603465 5.509195 6.989455 4.268969 0.000000 36 H 8.625769 6.675437 5.405685 4.530954 5.890052 37 H 6.585523 10.660211 7.240910 7.085032 10.274977 38 H 4.579446 12.400876 9.220099 9.005944 11.732458 39 H 2.671479 14.534467 11.575934 11.189684 13.480160 40 H 2.673325 13.221684 11.396860 10.368868 11.311813 41 H 4.595715 10.806737 8.966301 7.931954 9.132845 42 H 10.818456 4.593643 3.830986 4.509724 6.116713 43 H 10.693370 5.155659 2.776534 4.420710 7.173834 36 37 38 39 40 36 H 0.000000 37 H 5.538183 0.000000 38 H 6.583904 2.227294 0.000000 39 H 8.310454 4.662790 2.456670 0.000000 40 H 6.561185 6.316871 4.965471 4.308437 0.000000 41 H 4.133181 4.786986 4.305267 4.963938 2.482776 42 H 2.687618 6.993340 8.320142 10.253208 8.897393 43 H 3.385985 5.991917 7.551470 9.699905 9.130598 41 42 43 41 H 0.000000 42 H 6.552374 0.000000 43 H 6.778991 1.784322 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398193 0.0578186 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1526992591 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1079320650 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-92500.chk" B after Tr= 0.000617 -0.000219 -0.000240 Rot= 1.000000 0.000001 -0.000007 -0.000035 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2604 631. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2312 24. Error on total polarization charges = 0.01000 SCF Done: E(RAPFD) = -1753.59117361 A.U. after 10 cycles NFock= 10 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 -0.000003089 0.000013930 -0.000006278 2 9 0.000001046 0.000012116 0.000003035 3 9 -0.000011505 -0.000046196 -0.000008558 4 8 0.000040752 0.000038997 -0.000020357 5 1 -0.000045409 -0.000005331 0.000016014 6 7 0.000071149 -0.000000098 0.000015832 7 7 0.000064448 0.000016135 0.000021117 8 7 -0.000025966 0.000019010 0.000000898 9 7 -0.000011669 -0.000008155 0.000014841 10 7 0.000064412 0.000005284 -0.000008837 11 6 -0.000105403 -0.000011338 0.000002624 12 6 -0.000016768 -0.000010132 -0.000014041 13 6 0.000005562 0.000012076 -0.000007932 14 6 -0.000059507 -0.000061673 0.000016450 15 6 0.000013202 0.000049908 -0.000032302 16 6 -0.000009071 -0.000037565 -0.000010419 17 6 0.000011820 0.000033940 0.000024283 18 6 -0.000012755 -0.000020849 -0.000011709 19 6 -0.000027032 -0.000013856 -0.000041412 20 6 0.000063745 -0.000010788 0.000064115 21 6 0.000023231 -0.000000149 -0.000003756 22 6 0.000015661 -0.000015052 0.000004998 23 6 0.000004164 -0.000010350 0.000019132 24 6 -0.000000274 0.000018585 -0.000021139 25 6 0.000010621 -0.000001517 -0.000010588 26 6 -0.000016029 0.000009602 0.000012193 27 6 0.000011586 0.000001736 -0.000024325 28 6 0.000052969 0.000013128 -0.000002375 29 6 0.000011035 -0.000017487 -0.000000380 30 6 -0.000007048 0.000009800 0.000006007 31 6 -0.000123477 -0.000014465 0.000013209 32 1 0.000003188 0.000000300 0.000000171 33 1 -0.000000983 -0.000008804 -0.000006609 34 1 0.000007920 0.000001862 -0.000007486 35 1 0.000003876 0.000013312 -0.000002931 36 1 -0.000006654 0.000009276 0.000001093 37 1 0.000004736 -0.000000031 -0.000002995 38 1 -0.000001099 -0.000009908 -0.000001665 39 1 0.000001016 -0.000004111 0.000005833 40 1 0.000000211 0.000006194 0.000002721 41 1 0.000000861 0.000000217 -0.000000873 42 1 -0.000010431 0.000025932 0.000009121 43 1 0.000006959 -0.000003487 -0.000006724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123477 RMS 0.000026104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108480 RMS 0.000018447 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= -2.25D-07 DEPred=-4.13D-07 R= 5.46D-01 Trust test= 5.46D-01 RLast= 9.02D-03 DXMaxT set to 3.83D-01 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00335 0.00386 0.00964 0.01162 0.01244 Eigenvalues --- 0.01348 0.01485 0.01546 0.01693 0.01791 Eigenvalues --- 0.01798 0.01835 0.01907 0.02023 0.02060 Eigenvalues --- 0.02064 0.02106 0.02123 0.02131 0.02139 Eigenvalues --- 0.02165 0.02166 0.02168 0.02197 0.02200 Eigenvalues --- 0.02212 0.02258 0.02280 0.02296 0.02358 Eigenvalues --- 0.02449 0.02503 0.02510 0.02830 0.03280 Eigenvalues --- 0.04425 0.05396 0.05520 0.06118 0.07356 Eigenvalues --- 0.08006 0.08454 0.09226 0.11976 0.12891 Eigenvalues --- 0.15675 0.15789 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16056 0.16073 Eigenvalues --- 0.16197 0.16770 0.19327 0.22040 0.22326 Eigenvalues --- 0.22807 0.23019 0.23546 0.23560 0.23696 Eigenvalues --- 0.24009 0.24148 0.24794 0.24962 0.24981 Eigenvalues --- 0.25054 0.25170 0.25618 0.25894 0.26474 Eigenvalues --- 0.26863 0.28415 0.29649 0.33191 0.34224 Eigenvalues --- 0.34383 0.34838 0.34900 0.35095 0.35271 Eigenvalues --- 0.35305 0.35343 0.35384 0.35539 0.35728 Eigenvalues --- 0.35762 0.35873 0.36106 0.36360 0.37293 Eigenvalues --- 0.40427 0.41047 0.41560 0.42294 0.42541 Eigenvalues --- 0.43229 0.43891 0.44325 0.45388 0.45482 Eigenvalues --- 0.46375 0.46518 0.46700 0.46925 0.48117 Eigenvalues --- 0.48641 0.49588 0.51498 0.52095 0.52244 Eigenvalues --- 0.53840 0.54071 0.55478 0.55753 0.56818 Eigenvalues --- 0.59933 0.66500 1.26377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.55855316D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76080 0.91015 -0.23285 -0.32376 -0.09055 RFO-DIIS coefs: -0.02043 -0.00960 0.00625 Iteration 1 RMS(Cart)= 0.00162769 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35901 -0.00001 0.00016 -0.00011 0.00005 3.35906 R2 3.18210 0.00001 -0.00009 0.00005 -0.00005 3.18205 R3 2.55211 -0.00001 0.00003 -0.00003 -0.00000 2.55211 R4 2.60029 -0.00003 0.00000 -0.00003 -0.00003 2.60027 R5 1.82746 0.00004 -0.00014 0.00015 0.00001 1.82747 R6 2.66610 -0.00003 0.00035 -0.00028 0.00008 2.66618 R7 2.56889 -0.00000 0.00006 -0.00003 0.00002 2.56891 R8 2.49560 -0.00002 -0.00008 0.00008 -0.00000 2.49560 R9 2.55402 -0.00001 -0.00007 0.00008 0.00001 2.55403 R10 2.49499 0.00000 -0.00002 0.00001 -0.00002 2.49498 R11 2.54389 0.00002 0.00002 -0.00002 0.00001 2.54390 R12 2.71914 -0.00002 0.00001 -0.00004 -0.00002 2.71912 R13 2.53774 -0.00000 0.00004 -0.00002 0.00002 2.53776 R14 2.52654 -0.00003 0.00009 -0.00010 -0.00001 2.52653 R15 2.19764 -0.00002 0.00003 -0.00003 -0.00000 2.19764 R16 2.04379 0.00000 -0.00005 0.00005 -0.00000 2.04379 R17 2.04015 0.00000 -0.00006 0.00006 0.00000 2.04016 R18 2.92883 -0.00001 0.00003 0.00004 0.00007 2.92890 R19 2.05527 0.00002 -0.00004 0.00006 0.00002 2.05530 R20 2.06438 0.00000 -0.00006 0.00005 -0.00000 2.06438 R21 2.94852 -0.00002 -0.00012 -0.00003 -0.00016 2.94836 R22 2.79019 -0.00001 -0.00005 0.00005 -0.00000 2.79019 R23 2.64009 0.00001 -0.00005 0.00003 -0.00002 2.64007 R24 2.63699 -0.00006 0.00003 -0.00004 -0.00001 2.63698 R25 2.62390 0.00001 0.00001 0.00002 0.00003 2.62393 R26 2.04769 -0.00000 -0.00003 0.00003 0.00000 2.04770 R27 2.64156 -0.00002 0.00012 -0.00014 -0.00002 2.64154 R28 2.61805 -0.00001 0.00004 -0.00004 0.00000 2.61805 R29 2.06107 0.00001 -0.00004 0.00004 0.00000 2.06107 R30 2.58851 0.00003 -0.00014 0.00013 -0.00001 2.58850 R31 2.60972 -0.00001 -0.00001 -0.00002 -0.00003 2.60969 R32 2.04985 0.00001 0.00000 0.00000 0.00001 2.04985 R33 2.65705 0.00001 0.00000 0.00002 0.00003 2.65708 R34 2.04538 -0.00000 -0.00000 0.00000 -0.00000 2.04538 R35 2.77622 -0.00001 0.00008 -0.00010 -0.00002 2.77620 R36 2.64926 -0.00000 0.00005 -0.00005 0.00000 2.64927 R37 2.65103 0.00001 0.00003 -0.00003 0.00000 2.65103 R38 2.62074 -0.00002 0.00001 -0.00001 -0.00000 2.62073 R39 2.05016 0.00001 -0.00007 0.00007 -0.00000 2.05016 R40 2.64901 0.00000 0.00003 -0.00003 -0.00000 2.64901 R41 2.05001 0.00001 -0.00004 0.00004 -0.00000 2.05001 R42 2.65072 -0.00001 0.00004 -0.00004 0.00000 2.65072 R43 2.70192 0.00002 -0.00009 0.00010 0.00000 2.70192 R44 2.61852 -0.00000 -0.00003 0.00003 -0.00000 2.61852 R45 2.05035 0.00001 -0.00003 0.00003 0.00000 2.05035 R46 2.04964 0.00000 -0.00003 0.00003 -0.00000 2.04964 A1 1.55083 -0.00000 -0.00004 0.00002 -0.00002 1.55082 A2 1.90312 -0.00001 0.00009 -0.00018 -0.00008 1.90303 A3 1.78723 -0.00000 -0.00028 0.00028 -0.00001 1.78722 A4 1.78477 -0.00002 -0.00027 0.00024 -0.00002 1.78475 A5 1.91693 0.00001 0.00010 -0.00008 0.00002 1.91695 A6 2.11052 -0.00003 -0.00010 0.00007 -0.00004 2.11049 A7 2.24796 0.00002 -0.00002 0.00001 -0.00001 2.24795 A8 1.95513 0.00000 0.00000 -0.00000 -0.00000 1.95512 A9 2.01091 0.00001 0.00034 -0.00032 0.00002 2.01093 A10 2.15098 -0.00001 -0.00016 0.00014 -0.00002 2.15096 A11 2.12126 -0.00001 -0.00017 0.00017 -0.00000 2.12125 A12 1.92483 -0.00001 0.00011 -0.00013 -0.00001 1.92482 A13 2.21992 -0.00001 0.00001 0.00001 0.00002 2.21994 A14 2.13844 0.00001 -0.00012 0.00011 -0.00000 2.13843 A15 1.92929 -0.00001 0.00002 -0.00004 -0.00002 1.92926 A16 1.88093 0.00001 -0.00007 0.00005 -0.00002 1.88091 A17 1.91705 0.00000 0.00016 -0.00011 0.00005 1.91710 A18 1.92931 -0.00002 0.00005 -0.00015 -0.00010 1.92922 A19 1.88992 0.00002 -0.00006 0.00016 0.00009 1.89001 A20 1.91754 0.00000 -0.00009 0.00009 -0.00000 1.91754 A21 1.82786 0.00004 -0.00004 0.00009 0.00005 1.82791 A22 1.95616 0.00000 0.00029 -0.00024 0.00005 1.95622 A23 1.95940 0.00000 -0.00032 0.00025 -0.00007 1.95933 A24 1.90689 -0.00005 -0.00012 -0.00011 -0.00023 1.90666 A25 1.93954 -0.00004 -0.00027 -0.00005 -0.00032 1.93922 A26 1.87440 0.00004 0.00044 0.00005 0.00048 1.87489 A27 2.08518 0.00006 0.00017 -0.00009 0.00008 2.08526 A28 2.12792 -0.00009 -0.00013 0.00003 -0.00010 2.12782 A29 2.06545 0.00003 -0.00006 0.00006 0.00000 2.06546 A30 2.07222 -0.00003 0.00016 -0.00014 0.00002 2.07224 A31 2.13412 0.00002 -0.00009 0.00005 -0.00003 2.13409 A32 2.07520 0.00001 -0.00005 0.00007 0.00002 2.07523 A33 2.06526 0.00000 -0.00005 0.00004 -0.00001 2.06524 A34 2.09063 -0.00002 0.00020 -0.00018 0.00002 2.09065 A35 2.12650 0.00002 -0.00016 0.00016 0.00000 2.12650 A36 2.07799 -0.00001 -0.00002 -0.00002 -0.00004 2.07795 A37 2.06149 0.00002 -0.00006 0.00010 0.00004 2.06152 A38 2.14287 -0.00001 0.00009 -0.00008 0.00001 2.14288 A39 2.07549 0.00001 0.00009 -0.00003 0.00006 2.07555 A40 2.04774 -0.00004 -0.00004 0.00002 -0.00003 2.04771 A41 2.08937 0.00005 0.00006 0.00000 0.00007 2.08944 A42 2.14499 -0.00001 -0.00003 -0.00001 -0.00004 2.14495 A43 2.22120 0.00003 -0.00012 0.00015 0.00002 2.22123 A44 2.04733 -0.00002 0.00009 -0.00005 0.00003 2.04736 A45 2.01463 -0.00002 0.00004 -0.00009 -0.00006 2.01457 A46 1.96843 0.00000 -0.00001 0.00001 -0.00000 1.96842 A47 2.19502 0.00002 -0.00002 0.00007 0.00006 2.19508 A48 2.11825 -0.00003 0.00003 -0.00008 -0.00005 2.11820 A49 1.95185 -0.00001 0.00011 -0.00008 0.00003 1.95188 A50 2.10190 0.00000 -0.00006 0.00004 -0.00002 2.10187 A51 2.22932 0.00001 -0.00005 0.00004 -0.00001 2.22931 A52 1.99846 0.00001 -0.00006 0.00005 -0.00001 1.99845 A53 2.09958 -0.00001 0.00009 -0.00009 -0.00000 2.09958 A54 2.18505 0.00000 -0.00003 0.00005 0.00001 2.18506 A55 2.12068 -0.00000 -0.00002 0.00001 -0.00001 2.12067 A56 2.07897 0.00001 0.00001 -0.00000 0.00001 2.07898 A57 2.08353 -0.00000 0.00001 -0.00001 0.00000 2.08353 A58 2.10349 0.00000 0.00000 -0.00001 -0.00000 2.10349 A59 2.10809 -0.00000 0.00006 -0.00003 0.00002 2.10811 A60 2.07154 -0.00000 -0.00006 0.00004 -0.00002 2.07152 A61 2.08753 0.00001 -0.00005 0.00006 0.00000 2.08754 A62 2.10135 -0.00000 -0.00002 0.00001 -0.00001 2.10134 A63 2.09429 -0.00000 0.00008 -0.00007 0.00001 2.09430 A64 2.10056 -0.00000 0.00008 -0.00007 0.00001 2.10057 A65 2.09070 0.00000 -0.00006 0.00005 -0.00001 2.09069 A66 2.09192 0.00000 -0.00002 0.00003 0.00000 2.09193 A67 2.08664 0.00000 -0.00006 0.00005 -0.00001 2.08663 A68 2.09376 -0.00000 0.00008 -0.00007 0.00001 2.09377 A69 2.10278 -0.00000 -0.00002 0.00002 -0.00000 2.10278 A70 2.10460 -0.00000 0.00002 -0.00002 0.00000 2.10460 A71 2.07946 0.00000 0.00004 -0.00003 0.00001 2.07946 A72 2.09913 0.00000 -0.00006 0.00005 -0.00001 2.09912 A73 3.14177 0.00000 0.00001 0.00003 0.00004 3.14181 A74 3.13982 0.00011 0.00090 0.00108 0.00199 3.14181 D1 -0.00804 -0.00000 0.00022 -0.00038 -0.00017 -0.00821 D2 3.07526 -0.00001 0.00026 -0.00036 -0.00010 3.07516 D3 0.00114 0.00000 -0.00040 0.00055 0.00015 0.00128 D4 3.12735 0.00000 -0.00016 0.00024 0.00008 3.12743 D5 -2.88000 -0.00000 0.00070 -0.00075 -0.00005 -2.88005 D6 -0.81466 -0.00004 0.00068 -0.00095 -0.00027 -0.81493 D7 1.29680 0.00001 0.00123 -0.00088 0.00034 1.29714 D8 0.00272 0.00005 0.00054 -0.00003 0.00051 0.00323 D9 3.13570 -0.00000 0.00013 -0.00017 -0.00004 3.13565 D10 -0.01038 -0.00003 -0.00031 -0.00001 -0.00032 -0.01070 D11 3.13070 -0.00002 0.00000 -0.00011 -0.00011 3.13059 D12 -0.01205 0.00002 0.00030 -0.00006 0.00024 -0.01181 D13 -3.03127 0.00002 0.00043 -0.00001 0.00042 -3.03085 D14 0.00577 -0.00004 -0.00053 0.00006 -0.00047 0.00530 D15 -3.12737 0.00000 -0.00012 0.00019 0.00007 -3.12730 D16 0.01487 0.00000 0.00001 0.00004 0.00006 0.01492 D17 -3.12624 -0.00001 -0.00028 0.00014 -0.00014 -3.12639 D18 3.02169 0.00000 -0.00014 -0.00001 -0.00014 3.02154 D19 -0.11942 -0.00001 -0.00043 0.00008 -0.00034 -0.11977 D20 1.75610 -0.00002 0.00002 -0.00031 -0.00029 1.75581 D21 -0.35402 0.00001 -0.00001 -0.00014 -0.00015 -0.35417 D22 -2.44265 -0.00000 0.00006 -0.00021 -0.00016 -2.44281 D23 -1.23762 -0.00002 0.00017 -0.00025 -0.00007 -1.23769 D24 2.93545 0.00000 0.00014 -0.00007 0.00007 2.93552 D25 0.84682 -0.00000 0.00021 -0.00014 0.00006 0.84688 D26 0.01295 0.00000 0.00004 0.00010 0.00014 0.01309 D27 -3.07325 0.00000 -0.00000 0.00007 0.00007 -3.07318 D28 -0.01229 -0.00000 -0.00036 0.00033 -0.00002 -0.01231 D29 -3.14025 -0.00000 -0.00016 -0.00000 -0.00016 -3.14041 D30 1.20761 0.00001 0.00084 -0.00006 0.00078 1.20839 D31 -0.89088 0.00001 0.00058 0.00023 0.00081 -0.89007 D32 -2.95607 0.00002 0.00029 0.00026 0.00055 -2.95552 D33 -2.99449 -0.00000 0.00080 -0.00012 0.00068 -2.99381 D34 1.19020 -0.00000 0.00054 0.00017 0.00071 1.19091 D35 -0.87498 0.00001 0.00024 0.00020 0.00045 -0.87453 D36 -0.89313 0.00000 0.00068 -0.00000 0.00067 -0.89246 D37 -2.99162 -0.00000 0.00042 0.00028 0.00070 -2.99092 D38 1.22638 0.00001 0.00012 0.00032 0.00045 1.22682 D39 -0.08401 0.00000 -0.00032 -0.00015 -0.00048 -0.08448 D40 -3.12060 0.00001 -0.00014 -0.00012 -0.00026 -3.12086 D41 1.93388 0.00002 -0.00028 -0.00025 -0.00053 1.93334 D42 -1.10271 0.00003 -0.00009 -0.00022 -0.00032 -1.10303 D43 -2.24385 -0.00003 -0.00042 -0.00035 -0.00076 -2.24461 D44 1.00274 -0.00002 -0.00023 -0.00032 -0.00054 1.00220 D45 0.14234 0.00001 0.00064 0.00032 0.00095 0.14329 D46 -3.00704 0.00001 0.00030 0.00022 0.00052 -3.00652 D47 -1.89829 -0.00002 0.00107 0.00008 0.00115 -1.89714 D48 1.23551 -0.00003 0.00073 -0.00002 0.00071 1.23623 D49 2.30020 0.00004 0.00110 0.00021 0.00131 2.30152 D50 -0.84918 0.00004 0.00077 0.00011 0.00088 -0.84830 D51 -3.06639 0.00001 -0.00005 0.00009 0.00004 -3.06634 D52 0.01298 0.00000 0.00042 -0.00026 0.00016 0.01313 D53 -0.02604 -0.00001 -0.00024 0.00006 -0.00017 -0.02621 D54 3.05332 -0.00001 0.00023 -0.00029 -0.00006 3.05326 D55 0.01831 -0.00000 0.00038 -0.00046 -0.00008 0.01822 D56 3.10953 -0.00000 0.00012 -0.00023 -0.00011 3.10942 D57 -3.01942 0.00000 0.00055 -0.00042 0.00013 -3.01930 D58 0.07180 0.00000 0.00030 -0.00020 0.00010 0.07190 D59 3.13617 0.00000 0.00052 -0.00058 -0.00006 3.13612 D60 -0.04857 0.00000 0.00002 0.00016 0.00017 -0.04840 D61 0.05468 0.00000 0.00008 -0.00024 -0.00017 0.05451 D62 -3.13006 0.00001 -0.00043 0.00049 0.00006 -3.13000 D63 -3.10503 0.00000 -0.00036 0.00050 0.00014 -3.10489 D64 0.07927 -0.00000 -0.00044 0.00038 -0.00006 0.07922 D65 0.08032 -0.00000 0.00016 -0.00026 -0.00009 0.08023 D66 -3.01856 -0.00001 0.00008 -0.00037 -0.00029 -3.01885 D67 -0.03519 -0.00000 -0.00012 0.00013 0.00002 -0.03518 D68 3.06159 0.00000 -0.00004 0.00026 0.00022 3.06181 D69 3.04951 -0.00000 -0.00038 0.00033 -0.00005 3.04946 D70 -0.04056 0.00000 -0.00012 0.00010 -0.00002 -0.04058 D71 0.06386 -0.00000 -0.00080 0.00007 -0.00073 0.06313 D72 -3.14069 -0.00000 -0.00075 0.00010 -0.00065 -3.14134 D73 -3.07007 0.00000 -0.00047 0.00017 -0.00030 -3.07038 D74 0.00857 0.00000 -0.00042 0.00019 -0.00023 0.00834 D75 0.00606 -0.00000 0.00053 -0.00063 -0.00011 0.00596 D76 3.13325 0.00000 0.00032 -0.00028 0.00004 3.13329 D77 -3.11877 -0.00000 0.00027 -0.00030 -0.00003 -3.11880 D78 0.00842 -0.00000 0.00006 0.00005 0.00011 0.00853 D79 -2.97928 -0.00001 -0.00042 -0.00025 -0.00067 -2.97995 D80 0.15936 -0.00001 -0.00049 -0.00019 -0.00068 0.15867 D81 0.17749 -0.00001 -0.00020 -0.00062 -0.00082 0.17667 D82 -2.96706 -0.00001 -0.00027 -0.00056 -0.00083 -2.96789 D83 -3.14005 -0.00000 -0.00011 0.00006 -0.00006 -3.14010 D84 0.01442 -0.00000 -0.00014 0.00003 -0.00011 0.01431 D85 0.00451 -0.00000 -0.00004 -0.00001 -0.00004 0.00447 D86 -3.12421 -0.00000 -0.00006 -0.00003 -0.00010 -3.12431 D87 3.14010 0.00000 0.00011 -0.00004 0.00007 3.14016 D88 0.00099 -0.00000 0.00013 -0.00010 0.00003 0.00102 D89 -0.00439 0.00000 0.00003 0.00002 0.00005 -0.00434 D90 3.13968 0.00000 0.00006 -0.00004 0.00002 3.13970 D91 -0.00158 0.00000 0.00003 -0.00001 0.00002 -0.00156 D92 -3.13892 -0.00000 -0.00001 -0.00001 -0.00002 -3.13894 D93 3.12741 0.00000 0.00005 0.00002 0.00007 3.12748 D94 -0.00993 -0.00000 0.00002 0.00001 0.00003 -0.00990 D95 -0.00153 -0.00000 -0.00001 0.00000 -0.00001 -0.00154 D96 -3.14125 -0.00001 -0.00002 -0.00003 -0.00006 -3.14131 D97 3.13583 -0.00000 0.00002 0.00001 0.00003 3.13586 D98 -0.00390 -0.00000 0.00001 -0.00003 -0.00002 -0.00391 D99 0.00165 0.00000 0.00001 0.00001 0.00002 0.00167 D100 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D101 3.14138 0.00001 0.00002 0.00005 0.00007 3.14144 D102 -0.00202 0.00000 0.00001 0.00004 0.00005 -0.00198 D103 0.00133 -0.00000 -0.00002 -0.00002 -0.00004 0.00129 D104 3.14042 -0.00000 -0.00004 0.00004 -0.00001 3.14041 D105 -3.13844 -0.00000 -0.00001 -0.00001 -0.00002 -3.13846 D106 0.00064 0.00000 -0.00004 0.00005 0.00001 0.00065 Item Value Threshold Converged? Maximum Force 0.000108 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.007094 0.000006 NO RMS Displacement 0.001628 0.000004 NO Predicted change in Energy=-3.396556D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171706 5.336650 7.759465 2 9 0 -0.069395 7.413591 1.239565 3 9 0 2.957783 10.136935 4.858959 4 8 0 2.661569 5.908704 5.074672 5 1 0 1.712813 5.734184 5.006868 6 7 0 4.857720 6.185426 1.576995 7 7 0 4.829263 8.202128 2.602982 8 7 0 4.673057 7.206599 3.503629 9 7 0 1.853870 7.718562 8.777947 10 7 0 -0.037869 9.145573 15.997744 11 6 0 4.939176 7.537948 1.467228 12 6 0 4.681517 6.016336 2.874832 13 6 0 4.378630 7.496003 4.882026 14 6 0 2.867791 7.301319 5.167818 15 6 0 2.038112 8.089367 4.107230 16 6 0 1.297928 7.386920 3.153037 17 6 0 0.638460 8.101142 2.161580 18 6 0 0.649531 9.498540 2.128120 19 6 0 1.415809 10.187736 3.053966 20 6 0 2.106771 9.479043 4.000859 21 6 0 2.505182 7.832815 6.496763 22 6 0 2.165295 7.108903 7.622620 23 6 0 1.764080 5.494480 9.385608 24 6 0 1.637466 6.842591 9.764538 25 6 0 1.281788 7.314235 11.109643 26 6 0 1.236584 6.439749 12.204468 27 6 0 0.896525 6.906693 13.465272 28 6 0 0.597971 8.264670 13.643596 29 6 0 0.643681 9.149255 12.555941 30 6 0 0.984514 8.671887 11.300549 31 6 0 0.247237 8.750305 14.941849 32 1 0 5.091675 8.048245 0.525927 33 1 0 4.557537 5.081407 3.400267 34 1 0 1.267134 6.304079 3.126918 35 1 0 0.017895 10.000125 1.393945 36 1 0 2.508574 8.910579 6.619500 37 1 0 1.617410 4.616716 10.001675 38 1 0 1.477748 5.388660 12.085917 39 1 0 0.864557 6.228715 14.311534 40 1 0 0.411263 10.199079 12.701111 41 1 0 1.022365 9.345419 10.451237 42 1 0 4.674100 8.524652 5.075637 43 1 0 4.940178 6.820038 5.530962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.200369 0.000000 3 F 5.663355 5.447974 0.000000 4 O 2.788427 4.942761 4.244080 0.000000 5 H 2.818760 4.493244 4.577777 0.967053 0.000000 6 N 6.793970 5.089077 5.476812 4.139251 4.675264 7 N 6.470154 5.145634 3.512171 4.008484 4.645609 8 N 5.278788 5.259247 3.655948 2.863353 3.631911 9 N 2.609948 7.785830 4.735570 4.200263 4.263647 10 N 9.341272 14.859495 11.577101 11.708023 11.640525 11 C 7.217815 5.015284 4.710042 4.566791 5.117816 12 C 5.533603 5.215129 4.887469 2.988489 3.665841 13 C 4.220541 5.749716 2.998977 2.346259 3.197838 14 C 3.325823 4.906204 2.853806 1.410880 1.953406 15 C 4.575382 3.622397 2.367156 2.465752 2.542057 16 C 5.117253 2.351947 3.637014 2.781604 2.518006 17 C 6.428808 1.350517 4.098727 4.169635 3.853880 18 C 7.165919 2.377687 3.632225 5.061362 4.856761 19 C 6.800451 3.632322 2.374503 4.893392 4.871977 20 C 5.593814 4.077564 1.376001 3.769376 3.897592 21 C 2.817173 5.868758 2.862904 2.397708 2.692932 22 C 1.777540 6.769790 4.175504 2.859861 2.989439 23 C 1.683867 8.567533 6.593016 4.422809 4.385595 24 C 2.563901 8.712897 6.054803 4.890376 4.885659 25 C 3.990800 9.962630 7.060286 6.348243 6.318719 26 C 4.674326 11.085262 8.401679 7.290170 7.247762 27 C 6.053706 12.274276 9.420821 8.632122 8.578211 28 C 6.758176 12.451092 9.286761 9.123348 9.068589 29 C 6.314824 11.470892 8.097784 8.398954 8.354295 30 C 5.007245 10.193990 6.894508 7.014930 6.983619 31 C 8.181886 13.770971 10.532543 10.548217 10.485644 32 H 8.258513 5.248686 5.262251 5.583380 6.070455 33 H 4.975937 5.613930 5.499578 2.661343 3.331628 34 H 4.818159 2.565039 4.533105 2.427862 2.014354 35 H 8.179654 2.592607 4.546205 6.105447 5.841593 36 H 3.766427 6.150658 2.192086 3.379521 3.650110 37 H 2.419309 9.351063 7.662698 5.199506 5.119173 38 H 4.382062 11.141693 8.773000 7.129476 7.091373 39 H 6.740477 13.158745 10.440640 9.415482 9.356330 40 H 7.152779 11.804957 8.245482 9.035141 8.990589 41 H 4.963552 9.475168 5.970420 6.588282 6.569543 42 H 4.860892 6.200859 2.364773 3.300526 4.069480 43 H 3.851117 6.623006 3.922153 2.496155 3.445234 6 7 8 9 10 6 N 0.000000 7 N 2.262863 0.000000 8 N 2.188336 1.351534 0.000000 9 N 7.951562 6.871462 6.002362 0.000000 10 N 15.514099 14.282812 13.492789 7.598717 0.000000 11 C 1.359411 1.320286 2.080275 7.937150 15.443165 12 C 1.320614 2.207582 1.346173 6.763129 14.292499 13 C 3.587530 2.428112 1.438895 4.647810 12.074176 14 C 4.254297 3.352195 2.457128 3.772951 11.363601 15 C 4.239961 3.172697 2.843686 4.689034 12.116501 16 C 4.074263 3.665713 3.398077 5.662038 13.033177 17 C 4.670531 4.215195 4.345029 6.737945 13.892001 18 C 5.384173 4.401857 4.830505 6.988488 13.891133 19 C 5.481485 3.974632 4.438360 6.249214 13.066778 20 C 4.928564 3.316102 3.463677 5.097433 12.191634 21 C 5.696705 4.549645 3.748423 2.375092 9.922655 22 C 6.682181 5.786936 4.823329 1.342926 8.896329 23 C 8.427482 7.920273 6.781679 2.307347 7.765169 24 C 8.822571 7.957625 6.967517 1.336980 6.852980 25 C 10.243675 9.259385 8.328489 2.434659 5.384127 26 C 11.230338 10.402012 9.386266 3.709103 4.830597 27 C 12.551591 11.624712 10.657695 4.852490 3.507006 28 C 12.964243 11.823828 10.979288 5.054706 2.592739 29 C 12.127641 10.838705 10.097234 4.217188 3.508637 30 C 10.757868 9.521052 8.748964 2.833395 4.830454 31 C 14.368524 13.173575 12.361382 6.452863 1.162943 32 H 2.151644 2.099213 3.122550 8.870620 16.336874 33 H 2.152508 3.232398 2.130838 6.571442 14.011839 34 H 3.912626 4.070118 3.543552 5.854840 13.245198 35 H 6.165171 5.276725 5.824524 7.943540 14.628887 36 H 6.194498 4.692539 4.158989 2.551163 9.720651 37 H 9.161643 8.826769 7.633418 3.342884 7.694370 38 H 11.067813 10.443864 9.336517 4.063566 5.631508 39 H 13.346000 12.518125 11.500945 5.815408 3.487942 40 H 12.634332 11.201730 10.569366 4.860586 3.489898 41 H 10.170923 8.797426 8.134578 2.477492 5.650467 42 H 4.212623 2.498423 2.051456 4.723408 11.911365 43 H 4.005420 3.239682 2.081072 4.568977 11.821277 11 12 13 14 15 11 C 0.000000 12 C 2.088790 0.000000 13 C 3.460754 2.511968 0.000000 14 C 4.247469 3.193519 1.549907 0.000000 15 C 3.961042 3.578247 2.535826 1.560203 0.000000 16 C 4.015402 3.661226 3.534406 2.555610 1.397064 17 C 4.392661 4.604504 4.664321 3.827153 2.396814 18 C 4.762537 5.379613 5.049785 4.357547 2.798357 19 C 4.685428 5.300709 4.400630 3.861091 2.428946 20 C 4.267277 4.459550 3.141695 2.585232 1.395431 21 C 5.595310 4.599392 2.496121 1.476505 2.448232 22 C 6.765157 5.483298 3.543946 2.560582 3.651774 23 C 8.772556 7.153598 5.578908 4.719386 5.888107 24 C 8.957129 7.577399 5.637361 4.780582 5.806901 25 C 10.315169 9.003044 6.957491 6.149867 7.085665 26 C 11.410677 9.954342 8.037803 7.274447 8.302346 27 C 12.676537 11.281680 9.281403 8.537527 9.501310 28 C 12.947515 11.734420 9.573366 8.827171 9.646088 29 C 12.000298 10.947290 8.693219 7.933845 8.628355 30 C 10.659239 9.576663 7.355281 6.560151 7.293369 31 C 14.319550 13.143451 10.947224 10.222453 11.001501 32 H 1.081529 3.132769 4.448483 5.201029 4.706556 33 H 3.149108 1.079604 2.838643 3.302649 3.986869 34 H 4.214368 3.435746 3.765965 2.778824 2.177767 35 H 5.503334 6.309752 6.119914 5.444959 3.885124 36 H 5.859851 5.207769 2.918382 2.196847 2.684628 37 H 9.612727 7.882866 6.490411 5.668927 6.854253 38 H 11.373543 9.772522 8.046865 7.310990 8.441994 39 H 13.538568 12.058708 10.142502 9.421835 10.438730 40 H 12.400958 11.501572 9.175222 8.436946 8.997350 41 H 9.965982 9.048430 6.760249 5.958059 6.546437 42 H 3.750262 3.336951 1.087616 2.183528 2.841781 43 H 4.126661 2.787089 1.092420 2.158307 3.472779 16 17 18 19 20 16 C 0.000000 17 C 1.388524 0.000000 18 C 2.435120 1.397842 0.000000 19 C 2.805045 2.398853 1.385411 0.000000 20 C 2.397917 2.727177 2.372990 1.369774 0.000000 21 C 3.582846 4.727627 5.030221 4.311060 3.016345 22 C 4.561446 5.756624 6.180407 5.559995 4.328758 23 C 6.530204 7.761977 8.363363 7.889083 6.707436 24 C 6.642554 7.770903 8.145241 7.501393 6.355401 25 C 7.956954 9.005605 9.264917 8.553882 7.476751 26 C 9.101060 10.196939 10.546735 9.889955 8.791686 27 C 10.331212 11.369554 11.632270 10.928412 9.882146 28 C 10.550460 11.483252 11.581506 10.793855 9.835322 29 C 9.588976 10.447071 10.433671 9.589690 8.685553 30 C 8.254170 9.163310 9.215695 8.395829 7.429431 31 C 11.913809 12.802724 12.841859 12.031356 11.121789 32 H 4.661713 4.744395 4.939941 4.947766 4.799164 33 H 4.000196 5.100227 6.033401 6.005412 5.070125 34 H 1.083594 2.134607 3.403470 3.887186 3.398405 35 H 3.400254 2.140210 1.090671 2.178309 3.380966 36 H 3.975370 4.901588 4.896349 3.941865 2.709591 37 H 7.394589 8.635199 9.314605 8.907725 7.738960 38 H 9.155420 10.322520 10.804387 10.227957 9.082679 39 H 11.226812 12.295466 12.616401 11.946153 10.881993 40 H 9.993004 10.748705 10.598852 9.699312 8.893121 41 H 7.561440 8.391306 8.332871 7.455463 6.542261 42 H 4.048378 4.995746 5.082664 4.179649 2.942310 43 H 4.386555 5.612374 6.096176 5.467913 4.176089 21 22 23 24 25 21 C 0.000000 22 C 1.380987 0.000000 23 C 3.789784 2.423935 0.000000 24 C 3.523042 2.222012 1.406066 0.000000 25 C 4.800446 3.603065 2.552726 1.469103 0.000000 26 C 6.010646 4.722669 3.019562 2.505244 1.401931 27 C 7.211491 5.982244 4.403482 3.774723 2.421468 28 C 7.409533 6.328069 5.211931 4.260276 2.791389 29 C 6.473935 5.551216 4.966255 3.755028 2.422036 30 C 5.108115 4.167052 3.790862 2.476287 1.402867 31 C 8.789743 7.742368 6.616118 5.690049 4.221184 32 H 6.510548 7.733635 9.802476 9.936653 11.272491 33 H 4.622845 5.259451 6.618031 7.220286 8.668941 34 H 3.902006 4.654650 6.330371 6.669718 8.046398 35 H 6.076395 7.194921 9.338987 9.091747 10.159046 36 H 1.084736 2.090485 4.458178 3.863504 4.920843 37 H 4.838992 3.488707 1.082368 2.238561 2.935446 38 H 6.186126 4.832491 2.717508 2.743761 2.167798 39 H 8.144657 6.870824 5.060928 4.652893 3.406544 40 H 6.962589 6.198136 5.912354 4.625262 3.407772 41 H 4.486043 3.782773 4.063919 2.667218 2.150932 42 H 2.683737 3.845202 6.018805 5.834061 7.027242 43 H 2.808504 3.486897 5.167494 5.369504 6.689524 26 27 28 29 30 26 C 0.000000 27 C 1.386833 0.000000 28 C 2.410240 1.401797 0.000000 29 C 2.795799 2.433084 1.402702 0.000000 30 C 2.421373 2.794580 2.409380 1.385661 0.000000 31 C 3.716280 2.449645 1.429796 2.451303 3.716018 32 H 12.403116 13.650240 13.867712 12.873154 11.547734 33 H 9.507248 10.864576 11.434034 10.756023 9.384695 34 H 9.078614 10.362531 10.718778 9.868647 8.514378 35 H 11.446785 12.492328 12.385566 11.211857 10.041881 36 H 6.238174 7.312924 7.307908 6.227047 4.928686 37 H 2.884574 4.214281 5.254561 5.293045 4.304885 38 H 1.084897 2.131869 3.387006 3.880550 3.411695 39 H 2.150040 1.084821 2.159241 3.414740 3.879370 40 H 3.880770 3.414562 2.159879 1.085000 2.150002 41 H 3.400386 3.879127 3.396952 2.147477 1.084624 42 H 8.184349 9.342047 9.491699 8.519939 7.237697 43 H 7.641787 8.905724 9.314320 8.557772 7.236350 31 32 33 34 35 31 C 0.000000 32 H 15.224331 0.000000 33 H 12.854867 4.165244 0.000000 34 H 12.108542 4.943114 3.520852 0.000000 35 H 13.607364 5.505136 6.987665 4.269022 0.000000 36 H 8.625591 6.674403 5.405948 4.531351 5.890418 37 H 6.585533 10.660005 7.241470 7.087466 10.277770 38 H 4.579428 12.400291 9.220630 9.008108 11.735205 39 H 2.671478 14.533485 11.576277 11.192113 13.483490 40 H 2.673342 13.219963 11.396836 10.371533 11.315756 41 H 4.595713 10.805263 8.966350 7.934438 9.136310 42 H 10.816200 4.593603 3.830978 4.509531 6.116545 43 H 10.691792 5.155756 2.776529 4.420055 7.173335 36 37 38 39 40 36 H 0.000000 37 H 5.538099 0.000000 38 H 6.583937 2.226985 0.000000 39 H 8.310390 4.662640 2.456638 0.000000 40 H 6.560864 6.317003 4.965480 4.308449 0.000000 41 H 4.132809 4.787151 4.305287 4.963934 2.482763 42 H 2.687370 6.991508 8.318361 10.251134 8.895131 43 H 3.386440 5.990216 7.550145 9.698392 9.129076 41 42 43 41 H 0.000000 42 H 6.550260 0.000000 43 H 6.777604 1.784329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399884 0.0578090 0.0549513 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1949350333 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1501593697 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-92500.chk" B after Tr= 0.000029 -0.000176 0.000098 Rot= 1.000000 0.000004 -0.000003 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2872 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2465 1718. Error on total polarization charges = 0.01000 SCF Done: E(RAPFD) = -1753.59117389 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 0.000010838 0.000025814 -0.000024292 2 9 -0.000005973 0.000011298 0.000002578 3 9 -0.000010975 -0.000024380 -0.000007023 4 8 0.000042619 0.000055653 -0.000032045 5 1 -0.000045362 -0.000005574 0.000023294 6 7 0.000010418 0.000008798 0.000008192 7 7 0.000015450 0.000000023 0.000014410 8 7 -0.000004067 0.000015747 0.000009256 9 7 -0.000010666 -0.000013739 0.000017262 10 7 -0.000006430 -0.000009892 -0.000022021 11 6 -0.000023583 -0.000022351 -0.000000437 12 6 0.000007848 0.000000225 -0.000010054 13 6 0.000016120 0.000021847 -0.000013856 14 6 -0.000037114 -0.000091461 0.000028571 15 6 -0.000002407 0.000067247 -0.000029585 16 6 -0.000018559 -0.000043540 -0.000006274 17 6 0.000028383 0.000031739 0.000025411 18 6 -0.000009162 -0.000023691 -0.000013305 19 6 -0.000025496 -0.000001621 -0.000033970 20 6 0.000042501 -0.000024294 0.000053039 21 6 0.000009414 0.000007672 0.000002050 22 6 0.000003638 -0.000018673 -0.000000492 23 6 -0.000010517 -0.000012311 0.000028278 24 6 0.000007428 0.000017991 -0.000025149 25 6 0.000007327 -0.000004420 -0.000008376 26 6 -0.000010618 0.000013212 0.000016635 27 6 0.000004684 -0.000000564 -0.000026997 28 6 -0.000009616 0.000000737 -0.000009459 29 6 0.000003761 -0.000021982 -0.000002236 30 6 0.000000265 0.000011986 0.000007735 31 6 0.000014831 0.000015646 0.000037370 32 1 0.000000249 0.000000524 -0.000000780 33 1 -0.000002934 -0.000009785 -0.000006794 34 1 0.000008795 0.000001822 -0.000004317 35 1 0.000003791 0.000011928 -0.000000736 36 1 -0.000003344 0.000003531 0.000000698 37 1 0.000004666 0.000000712 -0.000003039 38 1 0.000000079 -0.000008412 -0.000001891 39 1 -0.000001378 -0.000003353 0.000006494 40 1 -0.000001876 0.000005357 0.000002968 41 1 0.000002301 -0.000000807 -0.000001342 42 1 -0.000006563 0.000017741 0.000005264 43 1 0.000001234 -0.000006403 -0.000005035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091461 RMS 0.000020025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048120 RMS 0.000010660 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= -2.78D-07 DEPred=-3.40D-07 R= 8.18D-01 Trust test= 8.18D-01 RLast= 4.55D-03 DXMaxT set to 3.83D-01 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00294 0.00477 0.00958 0.01163 0.01230 Eigenvalues --- 0.01342 0.01501 0.01552 0.01714 0.01792 Eigenvalues --- 0.01809 0.01835 0.01955 0.02022 0.02061 Eigenvalues --- 0.02064 0.02120 0.02124 0.02131 0.02164 Eigenvalues --- 0.02166 0.02167 0.02189 0.02197 0.02200 Eigenvalues --- 0.02250 0.02260 0.02296 0.02312 0.02388 Eigenvalues --- 0.02451 0.02499 0.02538 0.02980 0.03258 Eigenvalues --- 0.05383 0.05521 0.06057 0.06694 0.07223 Eigenvalues --- 0.07912 0.08453 0.09232 0.11950 0.12864 Eigenvalues --- 0.15640 0.15791 0.15998 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16009 0.16067 0.16080 Eigenvalues --- 0.16205 0.16596 0.19091 0.22040 0.22346 Eigenvalues --- 0.22780 0.23008 0.23550 0.23689 0.23757 Eigenvalues --- 0.24000 0.24238 0.24804 0.24955 0.25000 Eigenvalues --- 0.25041 0.25229 0.25599 0.25894 0.26330 Eigenvalues --- 0.26819 0.28347 0.30183 0.33076 0.34345 Eigenvalues --- 0.34388 0.34844 0.34905 0.35021 0.35268 Eigenvalues --- 0.35305 0.35354 0.35385 0.35539 0.35731 Eigenvalues --- 0.35766 0.35866 0.36032 0.36256 0.37235 Eigenvalues --- 0.40386 0.41038 0.41560 0.42285 0.42456 Eigenvalues --- 0.43208 0.44098 0.44448 0.45413 0.45476 Eigenvalues --- 0.46338 0.46507 0.46745 0.47034 0.48153 Eigenvalues --- 0.48670 0.49677 0.51436 0.51674 0.52197 Eigenvalues --- 0.53839 0.54089 0.55194 0.55887 0.56906 Eigenvalues --- 0.60186 0.67092 1.26437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.67233092D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14813 -0.02428 0.31905 -0.25980 -0.16641 RFO-DIIS coefs: -0.01703 -0.00101 0.00223 -0.00087 Iteration 1 RMS(Cart)= 0.00154259 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35906 -0.00002 0.00006 -0.00007 -0.00001 3.35905 R2 3.18205 0.00002 -0.00014 0.00011 -0.00003 3.18202 R3 2.55211 -0.00000 0.00005 -0.00004 0.00001 2.55212 R4 2.60027 -0.00002 0.00002 -0.00007 -0.00005 2.60022 R5 1.82747 0.00004 -0.00008 0.00011 0.00003 1.82750 R6 2.66618 -0.00005 0.00016 -0.00015 0.00001 2.66619 R7 2.56891 -0.00002 0.00004 -0.00003 0.00001 2.56892 R8 2.49560 -0.00001 0.00005 -0.00004 0.00001 2.49561 R9 2.55403 -0.00001 0.00002 -0.00001 0.00001 2.55404 R10 2.49498 0.00001 -0.00001 0.00001 -0.00001 2.49497 R11 2.54390 0.00002 -0.00004 0.00004 0.00000 2.54390 R12 2.71912 -0.00001 0.00004 -0.00005 -0.00001 2.71911 R13 2.53776 -0.00000 0.00007 -0.00004 0.00002 2.53779 R14 2.52653 -0.00003 0.00003 -0.00005 -0.00002 2.52651 R15 2.19764 -0.00002 0.00002 -0.00002 -0.00000 2.19764 R16 2.04379 0.00000 -0.00000 0.00001 0.00000 2.04380 R17 2.04016 0.00001 -0.00002 0.00003 0.00001 2.04016 R18 2.92890 0.00002 0.00012 0.00000 0.00013 2.92903 R19 2.05530 0.00002 -0.00001 0.00004 0.00004 2.05533 R20 2.06438 0.00000 -0.00002 0.00001 -0.00000 2.06437 R21 2.94836 0.00001 -0.00024 0.00012 -0.00012 2.94824 R22 2.79019 -0.00000 -0.00004 0.00001 -0.00002 2.79017 R23 2.64007 0.00001 -0.00006 0.00004 -0.00002 2.64005 R24 2.63698 -0.00005 0.00001 -0.00005 -0.00004 2.63694 R25 2.62393 0.00000 0.00002 0.00000 0.00003 2.62395 R26 2.04770 -0.00000 -0.00000 0.00000 0.00000 2.04770 R27 2.64154 -0.00002 -0.00000 -0.00004 -0.00004 2.64150 R28 2.61805 -0.00001 0.00008 -0.00008 0.00000 2.61805 R29 2.06107 0.00000 -0.00001 0.00001 0.00001 2.06108 R30 2.58850 0.00003 -0.00002 0.00005 0.00002 2.58852 R31 2.60969 -0.00001 -0.00003 -0.00001 -0.00004 2.60965 R32 2.04985 0.00000 0.00000 0.00000 0.00001 2.04986 R33 2.65708 0.00001 0.00006 -0.00002 0.00003 2.65711 R34 2.04538 -0.00000 0.00001 -0.00001 -0.00000 2.04538 R35 2.77620 -0.00000 0.00001 -0.00002 -0.00001 2.77619 R36 2.64927 0.00000 0.00001 -0.00001 0.00000 2.64927 R37 2.65103 0.00001 -0.00002 0.00002 0.00000 2.65104 R38 2.62073 -0.00001 0.00003 -0.00004 -0.00001 2.62073 R39 2.05016 0.00001 -0.00003 0.00004 0.00000 2.05016 R40 2.64901 -0.00000 -0.00001 0.00000 -0.00001 2.64901 R41 2.05001 0.00001 -0.00002 0.00003 0.00000 2.05002 R42 2.65072 -0.00001 0.00002 -0.00002 -0.00001 2.65072 R43 2.70192 0.00001 -0.00003 0.00004 0.00002 2.70194 R44 2.61852 -0.00000 0.00001 -0.00001 0.00000 2.61852 R45 2.05035 0.00001 -0.00002 0.00003 0.00000 2.05036 R46 2.04964 0.00000 -0.00001 0.00001 0.00000 2.04964 A1 1.55082 -0.00000 0.00000 -0.00001 -0.00000 1.55081 A2 1.90303 -0.00001 -0.00004 -0.00005 -0.00009 1.90294 A3 1.78722 0.00000 -0.00002 0.00003 0.00000 1.78722 A4 1.78475 -0.00000 0.00004 -0.00003 0.00001 1.78476 A5 1.91695 -0.00000 -0.00003 0.00003 -0.00000 1.91695 A6 2.11049 0.00000 0.00006 -0.00005 0.00002 2.11050 A7 2.24795 0.00000 -0.00006 0.00002 -0.00003 2.24792 A8 1.95512 0.00000 0.00001 -0.00002 -0.00000 1.95512 A9 2.01093 0.00001 -0.00002 0.00002 -0.00001 2.01092 A10 2.15096 -0.00000 -0.00001 -0.00000 -0.00001 2.15095 A11 2.12125 -0.00000 0.00003 -0.00001 0.00001 2.12127 A12 1.92482 -0.00000 0.00003 -0.00004 -0.00000 1.92481 A13 2.21994 -0.00001 0.00006 -0.00007 -0.00000 2.21993 A14 2.13843 0.00001 -0.00010 0.00010 0.00000 2.13844 A15 1.92926 0.00001 0.00006 -0.00003 0.00003 1.92930 A16 1.88091 0.00001 -0.00006 0.00010 0.00004 1.88094 A17 1.91710 -0.00001 0.00007 -0.00011 -0.00004 1.91706 A18 1.92922 -0.00001 0.00004 -0.00010 -0.00007 1.92915 A19 1.89001 0.00000 -0.00003 0.00006 0.00003 1.89004 A20 1.91754 0.00001 -0.00007 0.00008 0.00000 1.91754 A21 1.82791 0.00002 -0.00003 0.00011 0.00008 1.82799 A22 1.95622 -0.00000 0.00004 -0.00001 0.00003 1.95625 A23 1.95933 0.00000 -0.00025 0.00018 -0.00007 1.95926 A24 1.90666 -0.00002 -0.00010 -0.00013 -0.00023 1.90642 A25 1.93922 -0.00002 -0.00029 -0.00004 -0.00033 1.93889 A26 1.87489 0.00001 0.00061 -0.00012 0.00049 1.87537 A27 2.08526 0.00002 0.00003 -0.00000 0.00003 2.08529 A28 2.12782 -0.00004 0.00002 -0.00011 -0.00009 2.12773 A29 2.06546 0.00002 -0.00005 0.00009 0.00004 2.06549 A30 2.07224 -0.00003 0.00010 -0.00012 -0.00002 2.07222 A31 2.13409 0.00001 -0.00010 0.00006 -0.00004 2.13405 A32 2.07523 0.00002 0.00003 0.00004 0.00006 2.07529 A33 2.06524 0.00000 -0.00003 0.00002 -0.00001 2.06523 A34 2.09065 -0.00002 0.00012 -0.00013 -0.00001 2.09064 A35 2.12650 0.00002 -0.00009 0.00012 0.00002 2.12653 A36 2.07795 -0.00001 0.00005 -0.00008 -0.00004 2.07792 A37 2.06152 0.00001 -0.00007 0.00012 0.00005 2.06158 A38 2.14288 -0.00001 0.00003 -0.00004 -0.00001 2.14287 A39 2.07555 0.00000 -0.00005 0.00010 0.00005 2.07560 A40 2.04771 -0.00002 -0.00004 0.00002 -0.00002 2.04769 A41 2.08944 0.00002 0.00000 0.00007 0.00007 2.08951 A42 2.14495 -0.00001 0.00004 -0.00009 -0.00005 2.14490 A43 2.22123 -0.00001 -0.00010 0.00005 -0.00005 2.22117 A44 2.04736 0.00000 0.00008 -0.00001 0.00007 2.04743 A45 2.01457 0.00000 0.00001 -0.00004 -0.00002 2.01455 A46 1.96842 0.00001 -0.00003 0.00004 0.00001 1.96843 A47 2.19508 -0.00001 0.00002 -0.00001 0.00001 2.19509 A48 2.11820 0.00000 0.00002 -0.00004 -0.00002 2.11818 A49 1.95188 -0.00001 0.00008 -0.00007 0.00001 1.95189 A50 2.10187 0.00000 -0.00005 0.00002 -0.00003 2.10185 A51 2.22931 0.00001 -0.00003 0.00005 0.00002 2.22933 A52 1.99845 0.00000 -0.00007 0.00005 -0.00001 1.99844 A53 2.09958 -0.00001 0.00006 -0.00007 -0.00001 2.09957 A54 2.18506 0.00000 0.00001 0.00002 0.00002 2.18509 A55 2.12067 0.00000 -0.00000 0.00000 -0.00000 2.12066 A56 2.07898 0.00000 -0.00001 0.00002 0.00001 2.07900 A57 2.08353 -0.00001 0.00001 -0.00002 -0.00001 2.08352 A58 2.10349 0.00000 -0.00001 0.00001 0.00000 2.10349 A59 2.10811 -0.00000 0.00004 -0.00002 0.00002 2.10813 A60 2.07152 -0.00000 -0.00004 0.00002 -0.00002 2.07149 A61 2.08754 0.00001 -0.00002 0.00003 0.00001 2.08754 A62 2.10134 -0.00000 -0.00002 0.00001 -0.00001 2.10133 A63 2.09430 -0.00000 0.00004 -0.00004 0.00000 2.09430 A64 2.10057 -0.00001 0.00004 -0.00004 -0.00000 2.10057 A65 2.09069 0.00000 -0.00003 0.00003 -0.00000 2.09069 A66 2.09193 0.00000 -0.00001 0.00001 0.00000 2.09193 A67 2.08663 0.00001 -0.00003 0.00003 -0.00000 2.08663 A68 2.09377 -0.00000 0.00004 -0.00004 0.00000 2.09377 A69 2.10278 -0.00000 -0.00001 0.00000 -0.00000 2.10278 A70 2.10460 -0.00000 0.00002 -0.00001 0.00000 2.10461 A71 2.07946 -0.00000 0.00002 -0.00002 0.00001 2.07947 A72 2.09912 0.00000 -0.00004 0.00003 -0.00001 2.09911 A73 3.14181 0.00000 0.00002 -0.00001 0.00001 3.14182 A74 3.14181 -0.00002 0.00060 -0.00085 -0.00025 3.14156 D1 -0.00821 0.00000 0.00004 -0.00003 0.00001 -0.00819 D2 3.07516 0.00000 0.00021 -0.00016 0.00005 3.07521 D3 0.00128 -0.00000 -0.00009 0.00006 -0.00003 0.00125 D4 3.12743 0.00000 -0.00004 0.00012 0.00008 3.12751 D5 -2.88005 -0.00001 0.00032 -0.00090 -0.00058 -2.88063 D6 -0.81493 -0.00003 0.00020 -0.00099 -0.00079 -0.81572 D7 1.29714 -0.00001 0.00083 -0.00102 -0.00019 1.29696 D8 0.00323 0.00001 0.00010 0.00018 0.00028 0.00351 D9 3.13565 -0.00000 0.00002 -0.00007 -0.00005 3.13561 D10 -0.01070 -0.00000 -0.00006 -0.00008 -0.00013 -0.01084 D11 3.13059 -0.00001 0.00007 -0.00015 -0.00008 3.13051 D12 -0.01181 0.00001 0.00005 0.00015 0.00020 -0.01161 D13 -3.03085 0.00001 0.00028 0.00010 0.00039 -3.03046 D14 0.00530 -0.00001 -0.00009 -0.00021 -0.00030 0.00500 D15 -3.12730 -0.00000 -0.00002 0.00004 0.00002 -3.12728 D16 0.01492 -0.00000 0.00001 -0.00005 -0.00004 0.01489 D17 -3.12639 -0.00000 -0.00012 0.00003 -0.00009 -3.12647 D18 3.02154 -0.00000 -0.00024 -0.00000 -0.00024 3.02130 D19 -0.11977 0.00000 -0.00036 0.00007 -0.00029 -0.12006 D20 1.75581 -0.00000 0.00001 -0.00018 -0.00017 1.75564 D21 -0.35417 0.00000 -0.00003 -0.00010 -0.00013 -0.35429 D22 -2.44281 -0.00000 0.00006 -0.00019 -0.00013 -2.44294 D23 -1.23769 -0.00000 0.00029 -0.00023 0.00006 -1.23763 D24 2.93552 0.00000 0.00025 -0.00015 0.00010 2.93562 D25 0.84688 -0.00000 0.00034 -0.00024 0.00009 0.84697 D26 0.01309 -0.00000 0.00002 -0.00001 0.00001 0.01310 D27 -3.07318 0.00000 -0.00014 0.00012 -0.00002 -3.07320 D28 -0.01231 -0.00000 -0.00010 0.00006 -0.00004 -0.01236 D29 -3.14041 -0.00000 -0.00011 -0.00000 -0.00012 -3.14053 D30 1.20839 -0.00001 -0.00036 -0.00019 -0.00055 1.20784 D31 -0.89007 -0.00001 -0.00033 -0.00018 -0.00051 -0.89059 D32 -2.95552 -0.00000 -0.00084 0.00007 -0.00077 -2.95628 D33 -2.99381 -0.00000 -0.00037 -0.00015 -0.00053 -2.99434 D34 1.19091 -0.00000 -0.00035 -0.00014 -0.00049 1.19042 D35 -0.87453 0.00000 -0.00086 0.00011 -0.00074 -0.87528 D36 -0.89246 -0.00000 -0.00046 -0.00008 -0.00055 -0.89300 D37 -2.99092 -0.00000 -0.00044 -0.00007 -0.00051 -2.99143 D38 1.22682 0.00000 -0.00095 0.00018 -0.00076 1.22606 D39 -0.08448 -0.00000 -0.00014 -0.00028 -0.00042 -0.08490 D40 -3.12086 -0.00000 -0.00016 -0.00005 -0.00021 -3.12107 D41 1.93334 0.00001 -0.00022 -0.00023 -0.00045 1.93290 D42 -1.10303 0.00001 -0.00024 0.00000 -0.00024 -1.10327 D43 -2.24461 -0.00001 -0.00027 -0.00042 -0.00069 -2.24531 D44 1.00220 -0.00001 -0.00030 -0.00019 -0.00049 1.00171 D45 0.14329 0.00001 0.00084 0.00014 0.00098 0.14428 D46 -3.00652 0.00001 0.00044 0.00014 0.00058 -3.00594 D47 -1.89714 -0.00001 0.00124 -0.00009 0.00115 -1.89600 D48 1.23623 -0.00001 0.00084 -0.00009 0.00075 1.23697 D49 2.30152 0.00002 0.00116 0.00017 0.00132 2.30284 D50 -0.84830 0.00002 0.00075 0.00016 0.00092 -0.84738 D51 -3.06634 0.00001 -0.00017 0.00025 0.00008 -3.06626 D52 0.01313 0.00000 0.00029 -0.00012 0.00017 0.01330 D53 -0.02621 -0.00000 -0.00014 0.00002 -0.00013 -0.02634 D54 3.05326 -0.00001 0.00031 -0.00035 -0.00004 3.05323 D55 0.01822 -0.00000 0.00013 -0.00022 -0.00009 0.01813 D56 3.10942 -0.00000 0.00024 -0.00036 -0.00012 3.10930 D57 -3.01930 -0.00000 0.00010 0.00001 0.00011 -3.01919 D58 0.07190 -0.00000 0.00022 -0.00013 0.00008 0.07198 D59 3.13612 0.00000 0.00007 -0.00007 -0.00000 3.13611 D60 -0.04840 0.00000 0.00006 0.00008 0.00013 -0.04826 D61 0.05451 0.00001 -0.00036 0.00028 -0.00008 0.05443 D62 -3.13000 0.00001 -0.00038 0.00043 0.00005 -3.12995 D63 -3.10489 -0.00000 -0.00004 0.00008 0.00004 -3.10485 D64 0.07922 -0.00000 -0.00020 0.00007 -0.00013 0.07909 D65 0.08023 -0.00000 -0.00002 -0.00007 -0.00010 0.08013 D66 -3.01885 -0.00000 -0.00018 -0.00009 -0.00026 -3.01911 D67 -0.03518 0.00000 0.00008 -0.00003 0.00005 -0.03513 D68 3.06181 0.00000 0.00024 -0.00001 0.00023 3.06204 D69 3.04946 -0.00000 -0.00007 -0.00001 -0.00008 3.04938 D70 -0.04058 0.00000 -0.00019 0.00014 -0.00004 -0.04063 D71 0.06313 0.00000 -0.00100 0.00034 -0.00066 0.06247 D72 -3.14134 -0.00000 -0.00081 0.00020 -0.00062 3.14122 D73 -3.07038 0.00000 -0.00060 0.00034 -0.00027 -3.07064 D74 0.00834 0.00000 -0.00042 0.00020 -0.00022 0.00812 D75 0.00596 0.00000 0.00013 -0.00008 0.00005 0.00601 D76 3.13329 0.00000 0.00015 -0.00002 0.00013 3.13342 D77 -3.11880 -0.00000 0.00007 -0.00014 -0.00007 -3.11887 D78 0.00853 -0.00000 0.00009 -0.00008 0.00001 0.00854 D79 -2.97995 -0.00001 -0.00057 -0.00037 -0.00094 -2.98089 D80 0.15867 -0.00001 -0.00064 -0.00030 -0.00094 0.15774 D81 0.17667 -0.00001 -0.00059 -0.00043 -0.00102 0.17565 D82 -2.96789 -0.00001 -0.00066 -0.00036 -0.00102 -2.96891 D83 -3.14010 0.00000 -0.00010 0.00006 -0.00004 -3.14014 D84 0.01431 -0.00000 -0.00015 0.00004 -0.00011 0.01420 D85 0.00447 -0.00000 -0.00003 -0.00001 -0.00004 0.00443 D86 -3.12431 -0.00000 -0.00008 -0.00003 -0.00011 -3.12442 D87 3.14016 -0.00000 0.00010 -0.00005 0.00004 3.14021 D88 0.00102 -0.00000 0.00011 -0.00009 0.00001 0.00103 D89 -0.00434 0.00000 0.00003 0.00002 0.00005 -0.00429 D90 3.13970 -0.00000 0.00004 -0.00003 0.00001 3.13972 D91 -0.00156 -0.00000 0.00001 -0.00001 0.00000 -0.00156 D92 -3.13894 0.00000 -0.00001 -0.00000 -0.00001 -3.13895 D93 3.12748 0.00000 0.00006 0.00001 0.00007 3.12755 D94 -0.00990 0.00000 0.00004 0.00001 0.00006 -0.00984 D95 -0.00154 0.00000 0.00001 0.00002 0.00003 -0.00150 D96 -3.14131 0.00000 0.00002 0.00003 0.00004 -3.14127 D97 3.13586 0.00000 0.00003 0.00001 0.00005 3.13591 D98 -0.00391 0.00000 0.00004 0.00002 0.00006 -0.00386 D99 0.00167 -0.00000 -0.00002 -0.00001 -0.00003 0.00164 D100 3.14144 -0.00000 -0.00000 -0.00001 -0.00001 3.14142 D101 3.14144 -0.00000 -0.00002 -0.00002 -0.00004 3.14141 D102 -0.00198 -0.00000 -0.00000 -0.00001 -0.00002 -0.00199 D103 0.00129 0.00000 -0.00001 -0.00000 -0.00001 0.00128 D104 3.14041 0.00000 -0.00002 0.00004 0.00002 3.14043 D105 -3.13846 -0.00000 -0.00002 -0.00001 -0.00003 -3.13850 D106 0.00065 0.00000 -0.00003 0.00003 0.00000 0.00066 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.006203 0.000006 NO RMS Displacement 0.001542 0.000004 NO Predicted change in Energy=-1.122461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171543 5.336931 7.759369 2 9 0 -0.066906 7.413524 1.236283 3 9 0 2.955656 10.137332 4.859153 4 8 0 2.660141 5.909212 5.074511 5 1 0 1.711391 5.734587 5.006661 6 7 0 4.858751 6.184425 1.578901 7 7 0 4.829003 8.201764 2.603589 8 7 0 4.672662 7.206752 3.504791 9 7 0 1.852766 7.718686 8.777949 10 7 0 -0.035991 9.144847 15.998683 11 6 0 4.939555 7.536920 1.468289 12 6 0 4.681926 6.016090 2.876758 13 6 0 4.377122 7.496901 4.882786 14 6 0 2.866084 7.301875 5.167648 15 6 0 2.037231 8.089675 4.106321 16 6 0 1.298331 7.387082 3.151256 17 6 0 0.639712 8.101213 2.159151 18 6 0 0.650479 9.498593 2.125749 19 6 0 1.415564 10.187904 3.052498 20 6 0 2.105696 9.479352 4.000120 21 6 0 2.503034 7.833260 6.496502 22 6 0 2.164068 7.109171 7.622499 23 6 0 1.764474 5.494560 9.385654 24 6 0 1.637280 6.842619 9.764641 25 6 0 1.282031 7.314101 11.109908 26 6 0 1.236715 6.439390 12.204551 27 6 0 0.897112 6.906189 13.465528 28 6 0 0.599133 8.264241 13.644224 29 6 0 0.644916 9.149042 12.556751 30 6 0 0.985285 8.671818 11.301177 31 6 0 0.248919 8.749731 14.942681 32 1 0 5.092341 8.046668 0.526735 33 1 0 4.558083 5.081439 3.402727 34 1 0 1.267891 6.304232 3.125077 35 1 0 0.019683 10.000097 1.390791 36 1 0 2.505610 8.911036 6.619186 37 1 0 1.618625 4.616708 10.001789 38 1 0 1.477371 5.388213 12.085726 39 1 0 0.865048 6.228027 14.311642 40 1 0 0.412934 10.198926 12.702202 41 1 0 1.023206 9.345532 10.452011 42 1 0 4.672051 8.525798 5.076011 43 1 0 4.938470 6.821537 5.532520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202329 0.000000 3 F 5.663033 5.447954 0.000000 4 O 2.788314 4.942847 4.243903 0.000000 5 H 2.819091 4.494098 4.577567 0.967069 0.000000 6 N 6.792460 5.088239 5.477892 4.138710 4.675229 7 N 6.469269 5.144004 3.513321 4.008144 4.645559 8 N 5.277620 5.258554 3.656598 2.863194 3.632081 9 N 2.609958 7.788132 4.735312 4.200179 4.263714 10 N 9.341291 14.863610 11.576878 11.707946 11.640781 11 C 7.216615 5.013352 4.711259 4.566181 5.117570 12 C 5.532014 5.214920 4.888204 2.988170 3.666034 13 C 4.219571 5.749202 2.998834 2.346389 3.198002 14 C 3.325720 4.906172 2.853596 1.410886 1.953363 15 C 4.576068 3.622388 2.367099 2.465731 2.542288 16 C 5.118625 2.351956 3.636965 2.781642 2.518707 17 C 6.430412 1.350522 4.098706 4.169691 3.854572 18 C 7.167339 2.377668 3.632263 5.061383 4.857256 19 C 6.801329 3.632291 2.374541 4.893334 4.872197 20 C 5.594278 4.077577 1.375976 3.769300 3.897675 21 C 2.817157 5.869470 2.862609 2.397645 2.692723 22 C 1.777533 6.771531 4.175219 2.859761 2.989483 23 C 1.683851 8.570217 6.592682 4.422680 4.385888 24 C 2.563912 8.715680 6.054508 4.890277 4.885858 25 C 3.990807 9.965841 7.059999 6.348142 6.318927 26 C 4.674287 11.088339 8.401452 7.290040 7.247875 27 C 6.053676 12.277669 9.420593 8.631998 8.578353 28 C 6.758190 12.454892 9.286503 9.123261 9.068835 29 C 6.314875 11.474830 8.097484 8.398901 8.354624 30 C 5.007303 10.197671 6.894183 7.014877 6.983946 31 C 8.181910 13.774997 10.532302 10.548142 10.485915 32 H 8.257405 5.246156 5.263663 5.582704 6.070113 33 H 4.974051 5.614501 5.500091 2.661251 3.332095 34 H 4.819639 2.565104 4.533016 2.427899 2.015327 35 H 8.181345 2.592630 4.546241 6.105502 5.842172 36 H 3.766410 6.151100 2.191817 3.379474 3.649774 37 H 2.419274 9.353999 7.662352 5.199364 5.119528 38 H 4.381993 11.144374 8.772845 7.129341 7.091396 39 H 6.740419 13.162027 10.440443 9.415337 9.356412 40 H 7.152852 11.809149 8.245159 9.035112 8.990977 41 H 4.963656 9.478958 5.970040 6.588274 6.569960 42 H 4.860229 6.199869 2.364335 3.300653 4.069543 43 H 3.849519 6.622831 3.921667 2.496576 3.445581 6 7 8 9 10 6 N 0.000000 7 N 2.262858 0.000000 8 N 2.188340 1.351538 0.000000 9 N 7.950861 6.871250 6.001674 0.000000 10 N 15.512985 14.282371 13.491663 7.598706 0.000000 11 C 1.359414 1.320282 2.080284 7.936778 15.442599 12 C 1.320619 2.207584 1.346176 6.762177 14.291004 13 C 3.587508 2.428121 1.438889 4.646919 12.072881 14 C 4.254235 3.352200 2.457207 3.772907 11.363535 15 C 4.240142 3.172500 2.843746 4.689965 12.117752 16 C 4.073730 3.664599 3.397590 5.663659 13.035587 17 C 4.670231 4.214000 4.344594 6.739905 13.895265 18 C 5.384451 4.401154 4.830347 6.990375 13.894412 19 C 5.482232 3.974649 4.438527 6.250518 13.068998 20 C 4.929315 3.316463 3.464011 5.098193 12.192795 21 C 5.696566 4.549803 3.748351 2.375074 9.922618 22 C 6.681433 5.786631 4.822664 1.342938 8.896331 23 C 8.425903 7.919387 6.780392 2.307344 7.765207 24 C 8.821419 7.957075 6.966481 1.336970 6.852983 25 C 10.242518 9.258856 8.327407 2.434637 5.384138 26 C 11.228917 10.401392 9.385116 3.709139 4.830602 27 C 12.550196 11.624113 10.656519 4.852506 3.507014 28 C 12.963101 11.823338 10.978161 5.054686 2.592745 29 C 12.126770 10.838328 10.096198 4.217127 3.508639 30 C 10.757021 9.520670 8.747960 2.833313 4.830458 31 C 14.367392 13.173103 12.360244 6.452852 1.162941 32 H 2.151643 2.099220 3.122564 8.870454 16.336676 33 H 2.152515 3.232406 2.130845 6.570146 14.009815 34 H 3.911431 4.068673 3.542767 5.856426 13.247601 35 H 6.165332 5.275835 5.824259 7.945763 14.633013 36 H 6.194848 4.693212 4.159345 2.551110 9.720564 37 H 9.159759 8.825674 7.631937 3.342884 7.694448 38 H 11.066212 10.443200 9.335385 4.063669 5.631500 39 H 13.344446 12.517471 11.499733 5.815445 3.487954 40 H 12.633658 11.201442 10.568385 4.860500 3.489901 41 H 10.170353 8.797160 8.133682 2.477354 5.650464 42 H 4.212679 2.498500 2.051491 4.722726 11.910233 43 H 4.005417 3.239699 2.081040 4.567194 11.818782 11 12 13 14 15 11 C 0.000000 12 C 2.088799 0.000000 13 C 3.460741 2.511943 0.000000 14 C 4.247326 3.193541 1.549973 0.000000 15 C 3.960838 3.578546 2.535620 1.560141 0.000000 16 C 4.014142 3.661104 3.534008 2.555571 1.397054 17 C 4.391397 4.604584 4.663863 3.827104 2.396803 18 C 4.761994 5.380001 5.049347 4.357479 2.798357 19 C 4.685717 5.301324 4.400259 3.860962 2.428905 20 C 4.267782 4.460167 3.141431 2.585095 1.395409 21 C 5.595300 4.599155 2.495882 1.476492 2.448609 22 C 6.764658 5.482381 3.543158 2.560519 3.652531 23 C 8.771376 7.151870 5.577734 4.719270 5.889004 24 C 8.956368 7.576012 5.636251 4.780505 5.807899 25 C 10.314453 9.001604 6.956296 6.149783 7.086753 26 C 11.409773 9.952707 8.036711 7.274389 8.303348 27 C 12.675682 11.280033 9.280241 8.537461 9.502382 28 C 12.946878 11.732933 9.572085 8.827093 9.647289 29 C 11.999869 10.946009 8.691874 7.933755 8.629633 30 C 10.658796 9.575432 7.353960 6.560056 7.294616 31 C 14.318946 13.141950 10.945918 10.222383 11.002746 32 H 1.081531 3.132777 4.448479 5.200866 4.706271 33 H 3.149120 1.079608 2.838623 3.302747 3.987383 34 H 4.212551 3.435160 3.765544 2.778778 2.177736 35 H 5.502579 6.310065 6.119420 5.444910 3.885141 36 H 5.860377 5.207959 2.918462 2.196885 2.684865 37 H 9.611287 7.880873 6.489145 5.668792 6.855164 38 H 11.372494 9.770798 8.045959 7.310980 8.442881 39 H 13.537596 12.056950 10.141401 9.421779 10.439747 40 H 12.400701 11.500425 9.173821 8.436845 8.998691 41 H 9.965748 9.047424 6.758880 5.957955 6.547763 42 H 3.750347 3.336982 1.087634 2.183552 2.841263 43 H 4.126712 2.787047 1.092420 2.158388 3.472665 16 17 18 19 20 16 C 0.000000 17 C 1.388537 0.000000 18 C 2.435130 1.397821 0.000000 19 C 2.805013 2.398811 1.385413 0.000000 20 C 2.397916 2.727185 2.373035 1.369787 0.000000 21 C 3.583441 4.728253 5.030783 4.311393 3.016525 22 C 4.562756 5.758123 6.181792 5.560914 4.329295 23 C 6.531971 7.764153 8.365375 7.890379 6.708128 24 C 6.644410 7.773202 8.147433 7.502863 6.356216 25 C 7.959003 9.008227 9.267469 8.555608 7.477689 26 C 9.102969 10.199417 10.549154 9.891583 8.792564 27 C 10.333268 11.372268 11.634947 10.930217 9.883107 28 C 10.552756 11.486301 11.584539 10.795911 9.836411 29 C 9.591392 10.450266 10.436860 9.591870 8.686710 30 C 8.256498 9.166332 9.218684 8.397879 7.430536 31 C 11.916198 12.805933 12.845069 12.033531 11.122932 32 H 4.660222 4.742748 4.939136 4.948036 4.799691 33 H 4.000651 5.100896 6.034177 6.006169 5.070770 34 H 1.083594 2.134658 3.403498 3.887156 3.398382 35 H 3.400298 2.140228 1.090675 2.178308 3.381009 36 H 3.975738 4.901969 4.896705 3.942063 2.709691 37 H 7.396442 8.637535 9.316766 8.909102 7.739676 38 H 9.157089 10.324675 10.806485 10.229372 9.083459 39 H 11.228773 12.298074 12.618979 11.947888 10.882914 40 H 9.995547 10.752104 10.602276 9.701659 8.894350 41 H 7.563878 8.394458 8.336007 7.457636 6.543440 42 H 4.047634 4.994808 5.081675 4.178745 2.941595 43 H 4.386441 5.612175 6.095866 5.467522 4.175744 21 22 23 24 25 21 C 0.000000 22 C 1.380967 0.000000 23 C 3.789747 2.423914 0.000000 24 C 3.523014 2.222010 1.406084 0.000000 25 C 4.800405 3.603055 2.552750 1.469095 0.000000 26 C 6.010678 4.722688 3.019506 2.505235 1.401933 27 C 7.211502 5.982254 4.403452 3.774713 2.421467 28 C 7.409488 6.328063 5.211965 4.260273 2.791393 29 C 6.473832 5.551193 4.966338 3.755030 2.422040 30 C 5.107998 4.167021 3.790955 2.476290 1.402868 31 C 8.789704 7.742370 6.616162 5.690055 4.221197 32 H 6.510620 7.733276 9.801448 9.936100 11.272030 33 H 4.622466 5.258277 6.615915 7.218503 8.667060 34 H 3.902564 4.655949 6.332217 6.671590 8.048450 35 H 6.077047 7.196529 9.341413 9.094375 10.162152 36 H 1.084739 2.090455 4.458131 3.863448 4.920765 37 H 4.838948 3.488682 1.082367 2.238585 2.935498 38 H 6.186247 4.832560 2.717375 2.743775 2.167815 39 H 8.144702 6.870844 5.060860 4.652879 3.406542 40 H 6.962442 6.198099 5.912463 4.625266 3.407777 41 H 4.485857 3.782726 4.064060 2.667234 2.150937 42 H 2.683662 3.844660 6.017925 5.833196 7.026262 43 H 2.807881 3.485406 5.165439 5.367415 6.687258 26 27 28 29 30 26 C 0.000000 27 C 1.386829 0.000000 28 C 2.410239 1.401794 0.000000 29 C 2.795797 2.433077 1.402699 0.000000 30 C 2.421371 2.794572 2.409378 1.385662 0.000000 31 C 3.716285 2.449649 1.429805 2.451311 3.716027 32 H 12.402442 13.649652 13.867400 12.873077 11.547611 33 H 9.505136 10.862430 11.432050 10.754275 9.383028 34 H 9.080533 10.364591 10.721069 9.871044 8.516686 35 H 11.449769 12.495656 12.389334 11.215788 10.045520 36 H 6.238223 7.312939 7.307815 6.226838 4.928453 37 H 2.884473 4.214237 5.254635 5.293202 4.305049 38 H 1.084900 2.131855 3.386998 3.880551 3.411704 39 H 2.150033 1.084823 2.159242 3.414737 3.879365 40 H 3.880771 3.414558 2.159880 1.085002 2.150003 41 H 3.400388 3.879120 3.396947 2.147473 1.084624 42 H 8.183563 9.341161 9.490592 8.518669 7.236453 43 H 7.639700 8.903503 9.311873 8.555215 7.233852 31 32 33 34 35 31 C 0.000000 32 H 15.224078 0.000000 33 H 12.852852 4.165254 0.000000 34 H 12.110926 4.941041 3.521033 0.000000 35 H 13.611381 5.504029 6.988430 4.269097 0.000000 36 H 8.625500 6.675048 5.405928 4.531685 5.890841 37 H 6.585619 10.658704 7.239061 7.089423 10.280408 38 H 4.579420 12.399422 9.218425 9.009783 11.737801 39 H 2.671482 14.532760 11.574005 11.194075 13.486718 40 H 2.673353 13.220101 11.395225 10.374050 11.319991 41 H 4.595717 10.805370 8.964946 7.936834 9.140090 42 H 10.815055 4.593705 3.830989 4.508859 6.115467 43 H 10.689291 5.155822 2.776446 4.420015 7.172979 36 37 38 39 40 36 H 0.000000 37 H 5.538049 0.000000 38 H 6.584118 2.226649 0.000000 39 H 8.310466 4.662516 2.456609 0.000000 40 H 6.560567 6.317205 4.965483 4.308450 0.000000 41 H 4.132416 4.787379 4.305305 4.963929 2.482755 42 H 2.687612 6.990542 8.317843 10.250361 8.893718 43 H 3.386097 5.988072 7.548386 9.696288 9.126422 41 42 43 41 H 0.000000 42 H 6.548848 0.000000 43 H 6.775045 1.784344 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400683 0.0578030 0.0549446 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1890145990 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1442374065 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-92500.chk" B after Tr= -0.000041 0.000075 -0.000204 Rot= 1.000000 -0.000003 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1887 17. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2879. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1937 1800. Error on total polarization charges = 0.01000 SCF Done: E(RAPFD) = -1753.59117399 A.U. after 8 cycles NFock= 8 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 0.000007775 0.000022239 -0.000029596 2 9 -0.000007967 0.000010012 0.000001682 3 9 -0.000006948 0.000004834 0.000002265 4 8 0.000034453 0.000061960 -0.000033690 5 1 -0.000033794 -0.000004704 0.000022223 6 7 -0.000018854 0.000006802 0.000010970 7 7 -0.000026182 0.000007281 0.000012448 8 7 -0.000001727 0.000019492 0.000006954 9 7 -0.000012805 -0.000016919 0.000013048 10 7 0.000001477 -0.000006651 -0.000014908 11 6 0.000025899 -0.000027953 0.000007763 12 6 0.000015412 -0.000001801 -0.000019244 13 6 0.000028370 0.000007228 -0.000008886 14 6 -0.000005410 -0.000091212 0.000018749 15 6 -0.000006224 0.000059543 -0.000029508 16 6 -0.000023101 -0.000040214 -0.000004108 17 6 0.000029584 0.000018780 0.000025307 18 6 -0.000006503 -0.000014093 -0.000011959 19 6 -0.000013399 0.000002596 -0.000021751 20 6 0.000015493 -0.000030604 0.000023129 21 6 -0.000000119 0.000021875 0.000007148 22 6 0.000000121 -0.000013437 0.000001987 23 6 -0.000007470 -0.000009662 0.000037119 24 6 0.000007036 0.000013427 -0.000028694 25 6 0.000004740 -0.000007595 -0.000004333 26 6 -0.000011138 0.000012311 0.000016838 27 6 0.000005723 -0.000004107 -0.000023426 28 6 -0.000003633 0.000004412 -0.000000154 29 6 0.000004950 -0.000020158 -0.000004809 30 6 -0.000000380 0.000013879 0.000008947 31 6 -0.000000684 0.000009012 0.000022690 32 1 -0.000001078 0.000001020 0.000000983 33 1 -0.000002633 -0.000007579 -0.000008439 34 1 0.000008909 0.000002272 -0.000001124 35 1 0.000004548 0.000008007 0.000001304 36 1 -0.000000010 -0.000001779 -0.000000210 37 1 0.000004025 0.000001617 -0.000002295 38 1 -0.000000398 -0.000005708 -0.000001608 39 1 -0.000001149 -0.000001775 0.000005650 40 1 -0.000001244 0.000004224 0.000002866 41 1 0.000002224 -0.000002116 -0.000001396 42 1 -0.000008765 0.000003207 0.000003298 43 1 0.000000873 -0.000007962 -0.000003232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091212 RMS 0.000017993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055539 RMS 0.000008439 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= -1.08D-07 DEPred=-1.12D-07 R= 9.63D-01 Trust test= 9.63D-01 RLast= 4.21D-03 DXMaxT set to 3.83D-01 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00224 0.00486 0.00927 0.01167 0.01190 Eigenvalues --- 0.01299 0.01499 0.01551 0.01713 0.01792 Eigenvalues --- 0.01806 0.01836 0.01945 0.02021 0.02061 Eigenvalues --- 0.02064 0.02123 0.02125 0.02131 0.02166 Eigenvalues --- 0.02166 0.02168 0.02196 0.02200 0.02206 Eigenvalues --- 0.02243 0.02286 0.02296 0.02376 0.02410 Eigenvalues --- 0.02457 0.02504 0.02541 0.03212 0.03790 Eigenvalues --- 0.05436 0.05522 0.06247 0.06713 0.07457 Eigenvalues --- 0.07857 0.08454 0.09237 0.11952 0.12803 Eigenvalues --- 0.15637 0.15808 0.15998 0.16000 0.16001 Eigenvalues --- 0.16001 0.16006 0.16038 0.16077 0.16089 Eigenvalues --- 0.16127 0.16547 0.20421 0.22042 0.22335 Eigenvalues --- 0.22794 0.23011 0.23529 0.23669 0.23748 Eigenvalues --- 0.23994 0.24124 0.24783 0.24979 0.25014 Eigenvalues --- 0.25055 0.25144 0.25581 0.25894 0.26267 Eigenvalues --- 0.26849 0.28415 0.30504 0.33333 0.34378 Eigenvalues --- 0.34527 0.34897 0.34911 0.35264 0.35305 Eigenvalues --- 0.35337 0.35356 0.35383 0.35552 0.35728 Eigenvalues --- 0.35764 0.35913 0.36194 0.36419 0.38709 Eigenvalues --- 0.40443 0.41054 0.41578 0.42146 0.42327 Eigenvalues --- 0.43196 0.44327 0.44753 0.45398 0.45542 Eigenvalues --- 0.46341 0.46515 0.46821 0.46909 0.48159 Eigenvalues --- 0.48647 0.49691 0.51518 0.52237 0.52845 Eigenvalues --- 0.53889 0.53954 0.54824 0.56104 0.56900 Eigenvalues --- 0.60331 0.69231 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.00159202D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.89562 -0.30829 -0.45930 -0.29662 0.04728 RFO-DIIS coefs: 0.05781 0.04316 0.01033 0.00621 0.00379 Iteration 1 RMS(Cart)= 0.00176216 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35905 -0.00002 -0.00008 0.00001 -0.00008 3.35897 R2 3.18202 0.00003 -0.00010 0.00011 0.00001 3.18203 R3 2.55212 -0.00000 0.00005 -0.00002 0.00002 2.55214 R4 2.60022 -0.00000 -0.00005 -0.00001 -0.00007 2.60015 R5 1.82750 0.00003 0.00005 0.00001 0.00006 1.82755 R6 2.66619 -0.00006 -0.00009 0.00000 -0.00009 2.66610 R7 2.56892 -0.00001 0.00001 -0.00002 -0.00001 2.56891 R8 2.49561 -0.00002 0.00007 -0.00006 0.00000 2.49561 R9 2.55404 -0.00001 0.00004 -0.00004 -0.00000 2.55404 R10 2.49497 0.00001 -0.00001 0.00001 0.00000 2.49498 R11 2.54390 0.00002 -0.00003 0.00004 0.00002 2.54392 R12 2.71911 -0.00001 0.00000 -0.00002 -0.00002 2.71909 R13 2.53779 -0.00000 0.00004 -0.00002 0.00003 2.53781 R14 2.52651 -0.00002 -0.00005 0.00002 -0.00002 2.52648 R15 2.19764 -0.00002 -0.00001 -0.00000 -0.00001 2.19763 R16 2.04380 -0.00000 0.00002 -0.00002 0.00000 2.04380 R17 2.04016 0.00000 0.00002 -0.00001 0.00001 2.04017 R18 2.92903 0.00001 0.00017 -0.00000 0.00017 2.92919 R19 2.05533 0.00000 0.00005 -0.00002 0.00003 2.05536 R20 2.06437 0.00000 0.00001 -0.00001 0.00000 2.06438 R21 2.94824 0.00002 -0.00015 0.00011 -0.00004 2.94820 R22 2.79017 0.00001 -0.00005 0.00003 -0.00002 2.79015 R23 2.64005 0.00001 -0.00003 0.00001 -0.00001 2.64004 R24 2.63694 -0.00002 -0.00005 -0.00002 -0.00007 2.63687 R25 2.62395 -0.00000 0.00003 -0.00002 0.00002 2.62397 R26 2.04770 -0.00000 0.00001 -0.00001 -0.00001 2.04769 R27 2.64150 -0.00001 -0.00010 0.00005 -0.00005 2.64145 R28 2.61805 -0.00001 0.00005 -0.00005 -0.00000 2.61805 R29 2.06108 0.00000 0.00003 -0.00002 0.00000 2.06108 R30 2.58852 0.00002 0.00010 -0.00005 0.00005 2.58857 R31 2.60965 -0.00000 -0.00005 0.00002 -0.00003 2.60962 R32 2.04986 -0.00000 0.00001 -0.00001 0.00000 2.04986 R33 2.65711 0.00000 0.00008 -0.00004 0.00004 2.65715 R34 2.04538 -0.00000 0.00000 -0.00001 -0.00001 2.04537 R35 2.77619 0.00001 -0.00006 0.00006 0.00000 2.77619 R36 2.64927 0.00000 -0.00001 0.00002 0.00001 2.64928 R37 2.65104 0.00001 -0.00002 0.00003 0.00001 2.65105 R38 2.62073 -0.00001 0.00001 -0.00002 -0.00002 2.62071 R39 2.05016 0.00001 0.00001 -0.00001 0.00001 2.05017 R40 2.64901 0.00000 -0.00002 0.00002 -0.00001 2.64900 R41 2.05002 0.00001 0.00001 0.00000 0.00001 2.05003 R42 2.65072 -0.00001 -0.00002 0.00000 -0.00001 2.65070 R43 2.70194 0.00001 0.00005 -0.00002 0.00002 2.70196 R44 2.61852 -0.00000 0.00002 -0.00002 0.00000 2.61852 R45 2.05036 0.00001 0.00000 0.00000 0.00001 2.05037 R46 2.04964 0.00000 0.00001 -0.00001 -0.00000 2.04964 A1 1.55081 0.00000 0.00002 -0.00000 0.00002 1.55083 A2 1.90294 -0.00000 -0.00012 0.00002 -0.00009 1.90285 A3 1.78722 -0.00000 0.00008 -0.00008 0.00000 1.78723 A4 1.78476 -0.00001 0.00009 -0.00007 0.00002 1.78478 A5 1.91695 -0.00000 -0.00002 -0.00000 -0.00002 1.91692 A6 2.11050 -0.00001 0.00007 -0.00005 0.00002 2.11052 A7 2.24792 0.00001 -0.00007 0.00005 -0.00003 2.24790 A8 1.95512 0.00001 -0.00001 0.00002 0.00001 1.95513 A9 2.01092 0.00001 -0.00011 0.00010 -0.00001 2.01091 A10 2.15095 -0.00000 0.00003 -0.00004 -0.00001 2.15095 A11 2.12127 -0.00001 0.00008 -0.00006 0.00002 2.12129 A12 1.92481 0.00000 -0.00004 0.00005 0.00001 1.92482 A13 2.21993 -0.00001 0.00003 -0.00007 -0.00004 2.21989 A14 2.13844 0.00001 0.00001 0.00002 0.00003 2.13847 A15 1.92930 0.00000 0.00003 0.00003 0.00005 1.92935 A16 1.88094 0.00001 0.00001 0.00003 0.00004 1.88098 A17 1.91706 -0.00000 -0.00004 0.00001 -0.00003 1.91703 A18 1.92915 -0.00001 -0.00011 -0.00002 -0.00013 1.92902 A19 1.89004 0.00000 0.00011 -0.00007 0.00004 1.89009 A20 1.91754 0.00000 -0.00000 0.00002 0.00002 1.91756 A21 1.82799 0.00001 0.00011 -0.00000 0.00011 1.82810 A22 1.95625 -0.00001 -0.00001 -0.00003 -0.00004 1.95620 A23 1.95926 0.00001 -0.00001 -0.00001 -0.00003 1.95924 A24 1.90642 -0.00000 -0.00032 0.00005 -0.00026 1.90616 A25 1.93889 -0.00001 -0.00048 0.00011 -0.00037 1.93852 A26 1.87537 0.00000 0.00066 -0.00011 0.00055 1.87592 A27 2.08529 -0.00002 -0.00002 -0.00007 -0.00008 2.08521 A28 2.12773 0.00001 -0.00003 0.00001 -0.00002 2.12771 A29 2.06549 0.00001 0.00004 0.00006 0.00009 2.06558 A30 2.07222 -0.00002 -0.00005 -0.00002 -0.00007 2.07215 A31 2.13405 0.00001 -0.00005 -0.00001 -0.00006 2.13398 A32 2.07529 0.00001 0.00011 0.00002 0.00013 2.07543 A33 2.06523 0.00000 -0.00001 0.00000 -0.00001 2.06523 A34 2.09064 -0.00002 -0.00003 -0.00002 -0.00005 2.09059 A35 2.12653 0.00002 0.00006 0.00000 0.00006 2.12658 A36 2.07792 -0.00000 0.00002 -0.00006 -0.00004 2.07787 A37 2.06158 0.00001 0.00004 0.00004 0.00009 2.06166 A38 2.14287 -0.00001 -0.00005 0.00001 -0.00004 2.14284 A39 2.07560 0.00000 -0.00006 0.00012 0.00006 2.07566 A40 2.04769 0.00001 -0.00003 0.00007 0.00003 2.04772 A41 2.08951 -0.00000 0.00003 0.00002 0.00005 2.08956 A42 2.14490 -0.00001 0.00001 -0.00009 -0.00008 2.14481 A43 2.22117 -0.00001 -0.00002 -0.00010 -0.00012 2.22106 A44 2.04743 0.00001 0.00007 0.00004 0.00011 2.04754 A45 2.01455 0.00001 -0.00006 0.00006 0.00000 2.01455 A46 1.96843 0.00000 0.00001 -0.00001 0.00000 1.96844 A47 2.19509 -0.00001 0.00004 -0.00007 -0.00003 2.19506 A48 2.11818 0.00001 -0.00005 0.00007 0.00002 2.11820 A49 1.95189 -0.00001 0.00001 -0.00003 -0.00002 1.95187 A50 2.10185 0.00001 -0.00005 0.00002 -0.00003 2.10181 A51 2.22933 0.00001 0.00004 0.00001 0.00005 2.22938 A52 1.99844 0.00000 -0.00003 0.00002 -0.00001 1.99843 A53 2.09957 -0.00000 -0.00002 0.00001 -0.00001 2.09956 A54 2.18509 -0.00000 0.00005 -0.00002 0.00002 2.18511 A55 2.12066 0.00001 -0.00001 0.00002 0.00001 2.12067 A56 2.07900 0.00000 0.00001 0.00000 0.00002 2.07901 A57 2.08352 -0.00001 0.00000 -0.00003 -0.00002 2.08350 A58 2.10349 0.00000 -0.00001 0.00002 0.00001 2.10350 A59 2.10813 -0.00000 0.00003 -0.00001 0.00002 2.10815 A60 2.07149 -0.00000 -0.00002 -0.00001 -0.00003 2.07146 A61 2.08754 0.00000 0.00001 -0.00000 0.00001 2.08755 A62 2.10133 0.00000 -0.00002 0.00001 -0.00000 2.10133 A63 2.09430 -0.00000 0.00000 -0.00001 -0.00001 2.09430 A64 2.10057 -0.00001 -0.00000 -0.00001 -0.00001 2.10055 A65 2.09069 0.00000 0.00000 0.00000 0.00001 2.09070 A66 2.09193 0.00000 -0.00000 0.00001 0.00001 2.09194 A67 2.08663 0.00001 -0.00000 0.00002 0.00001 2.08665 A68 2.09377 -0.00001 0.00000 -0.00001 -0.00001 2.09377 A69 2.10278 -0.00000 0.00000 -0.00001 -0.00001 2.10277 A70 2.10461 -0.00000 0.00000 0.00000 0.00000 2.10461 A71 2.07947 -0.00000 0.00002 -0.00002 -0.00000 2.07947 A72 2.09911 0.00000 -0.00002 0.00001 -0.00000 2.09910 A73 3.14182 0.00000 0.00002 -0.00002 0.00001 3.14183 A74 3.14156 -0.00000 0.00053 -0.00031 0.00022 3.14177 D1 -0.00819 -0.00000 -0.00008 0.00002 -0.00006 -0.00826 D2 3.07521 -0.00000 -0.00001 -0.00005 -0.00006 3.07515 D3 0.00125 0.00000 0.00011 -0.00008 0.00003 0.00128 D4 3.12751 0.00000 0.00018 0.00002 0.00019 3.12770 D5 -2.88063 -0.00001 -0.00093 -0.00043 -0.00136 -2.88199 D6 -0.81572 -0.00002 -0.00125 -0.00038 -0.00163 -0.81735 D7 1.29696 -0.00001 -0.00042 -0.00055 -0.00097 1.29599 D8 0.00351 -0.00001 0.00040 -0.00059 -0.00019 0.00332 D9 3.13561 0.00000 -0.00010 0.00011 0.00001 3.13562 D10 -0.01084 0.00001 -0.00023 0.00032 0.00010 -0.01074 D11 3.13051 0.00000 -0.00009 0.00016 0.00006 3.13057 D12 -0.01161 -0.00001 0.00022 -0.00035 -0.00013 -0.01174 D13 -3.03046 -0.00001 0.00046 -0.00035 0.00011 -3.03035 D14 0.00500 0.00001 -0.00039 0.00059 0.00020 0.00520 D15 -3.12728 -0.00000 0.00010 -0.00010 0.00000 -3.12728 D16 0.01489 0.00000 0.00001 0.00001 0.00002 0.01490 D17 -3.12647 0.00000 -0.00012 0.00017 0.00005 -3.12643 D18 3.02130 -0.00000 -0.00024 0.00001 -0.00023 3.02107 D19 -0.12006 0.00000 -0.00037 0.00017 -0.00020 -0.12026 D20 1.75564 -0.00001 -0.00031 -0.00004 -0.00035 1.75529 D21 -0.35429 0.00000 -0.00020 -0.00005 -0.00025 -0.35454 D22 -2.44294 -0.00000 -0.00018 -0.00010 -0.00028 -2.44322 D23 -1.23763 -0.00001 -0.00003 -0.00004 -0.00007 -1.23770 D24 2.93562 0.00000 0.00009 -0.00005 0.00003 2.93565 D25 0.84697 -0.00000 0.00010 -0.00010 -0.00000 0.84697 D26 0.01310 0.00000 0.00002 0.00005 0.00008 0.01318 D27 -3.07320 0.00000 -0.00004 0.00012 0.00008 -3.07313 D28 -0.01236 -0.00000 0.00006 -0.00012 -0.00006 -0.01241 D29 -3.14053 -0.00000 -0.00012 -0.00004 -0.00016 -3.14069 D30 1.20784 -0.00000 -0.00020 -0.00001 -0.00021 1.20763 D31 -0.89059 0.00000 -0.00008 -0.00000 -0.00008 -0.89067 D32 -2.95628 0.00000 -0.00040 0.00003 -0.00037 -2.95666 D33 -2.99434 -0.00000 -0.00024 0.00003 -0.00021 -2.99455 D34 1.19042 0.00000 -0.00012 0.00004 -0.00009 1.19033 D35 -0.87528 0.00000 -0.00044 0.00007 -0.00037 -0.87565 D36 -0.89300 -0.00000 -0.00023 0.00000 -0.00023 -0.89323 D37 -2.99143 0.00000 -0.00012 0.00001 -0.00011 -2.99154 D38 1.22606 0.00000 -0.00044 0.00004 -0.00040 1.22566 D39 -0.08490 -0.00000 -0.00033 -0.00011 -0.00044 -0.08535 D40 -3.12107 -0.00000 -0.00018 -0.00010 -0.00028 -3.12135 D41 1.93290 0.00000 -0.00040 -0.00010 -0.00050 1.93240 D42 -1.10327 0.00000 -0.00024 -0.00009 -0.00033 -1.10360 D43 -2.24531 -0.00000 -0.00076 0.00000 -0.00076 -2.24607 D44 1.00171 -0.00001 -0.00061 0.00001 -0.00060 1.00111 D45 0.14428 0.00001 0.00128 -0.00009 0.00120 0.14547 D46 -3.00594 0.00001 0.00072 0.00003 0.00075 -3.00519 D47 -1.89600 -0.00000 0.00146 -0.00015 0.00131 -1.89468 D48 1.23697 -0.00000 0.00090 -0.00003 0.00087 1.23785 D49 2.30284 0.00000 0.00172 -0.00021 0.00151 2.30435 D50 -0.84738 0.00000 0.00116 -0.00009 0.00107 -0.84631 D51 -3.06626 0.00000 -0.00001 0.00016 0.00015 -3.06612 D52 0.01330 -0.00000 0.00019 -0.00001 0.00017 0.01348 D53 -0.02634 0.00000 -0.00016 0.00014 -0.00002 -0.02636 D54 3.05323 -0.00000 0.00004 -0.00003 0.00001 3.05324 D55 0.01813 -0.00001 -0.00016 -0.00012 -0.00029 0.01785 D56 3.10930 -0.00001 -0.00006 -0.00014 -0.00020 3.10910 D57 -3.01919 -0.00001 -0.00001 -0.00011 -0.00012 -3.01930 D58 0.07198 -0.00000 0.00009 -0.00012 -0.00003 0.07195 D59 3.13611 0.00000 -0.00022 0.00030 0.00008 3.13619 D60 -0.04826 -0.00000 0.00021 -0.00010 0.00011 -0.04815 D61 0.05443 0.00001 -0.00041 0.00046 0.00006 0.05448 D62 -3.12995 0.00000 0.00002 0.00007 0.00009 -3.12986 D63 -3.10485 -0.00000 0.00026 -0.00039 -0.00014 -3.10499 D64 0.07909 -0.00000 -0.00003 -0.00022 -0.00025 0.07884 D65 0.08013 -0.00000 -0.00018 0.00001 -0.00017 0.07996 D66 -3.01911 -0.00000 -0.00046 0.00017 -0.00029 -3.01940 D67 -0.03513 0.00000 0.00010 0.00003 0.00013 -0.03500 D68 3.06204 0.00000 0.00040 -0.00015 0.00026 3.06230 D69 3.04938 0.00000 0.00004 0.00002 0.00006 3.04944 D70 -0.04063 0.00000 -0.00006 0.00003 -0.00003 -0.04066 D71 0.06247 0.00000 -0.00085 0.00021 -0.00063 0.06183 D72 3.14122 0.00000 -0.00077 0.00014 -0.00063 3.14060 D73 -3.07064 0.00000 -0.00030 0.00009 -0.00020 -3.07084 D74 0.00812 0.00000 -0.00022 0.00002 -0.00020 0.00792 D75 0.00601 0.00000 -0.00013 0.00013 0.00001 0.00601 D76 3.13342 0.00000 0.00007 0.00005 0.00012 3.13354 D77 -3.11887 -0.00000 -0.00020 0.00003 -0.00017 -3.11904 D78 0.00854 -0.00000 0.00000 -0.00006 -0.00005 0.00849 D79 -2.98089 -0.00001 -0.00118 -0.00031 -0.00148 -2.98237 D80 0.15774 -0.00001 -0.00117 -0.00032 -0.00149 0.15625 D81 0.17565 -0.00001 -0.00138 -0.00022 -0.00160 0.17405 D82 -2.96891 -0.00001 -0.00138 -0.00023 -0.00160 -2.97051 D83 -3.14014 0.00000 -0.00005 -0.00001 -0.00006 -3.14020 D84 0.01420 -0.00000 -0.00016 0.00000 -0.00016 0.01404 D85 0.00443 -0.00000 -0.00006 0.00000 -0.00006 0.00437 D86 -3.12442 -0.00000 -0.00016 0.00001 -0.00015 -3.12457 D87 3.14021 -0.00000 0.00006 -0.00000 0.00006 3.14027 D88 0.00103 -0.00000 0.00002 -0.00001 0.00001 0.00104 D89 -0.00429 0.00000 0.00007 -0.00001 0.00006 -0.00423 D90 3.13972 -0.00000 0.00002 -0.00002 0.00001 3.13972 D91 -0.00156 0.00000 0.00001 0.00001 0.00002 -0.00154 D92 -3.13895 -0.00000 -0.00002 0.00000 -0.00002 -3.13897 D93 3.12755 0.00000 0.00011 0.00000 0.00011 3.12766 D94 -0.00984 0.00000 0.00008 -0.00000 0.00008 -0.00977 D95 -0.00150 0.00000 0.00004 -0.00002 0.00002 -0.00148 D96 -3.14127 0.00000 0.00002 -0.00001 0.00002 -3.14125 D97 3.13591 0.00000 0.00007 -0.00001 0.00006 3.13597 D98 -0.00386 0.00000 0.00005 0.00000 0.00005 -0.00380 D99 0.00164 -0.00000 -0.00003 0.00001 -0.00002 0.00162 D100 3.14142 0.00000 -0.00002 0.00001 -0.00000 3.14142 D101 3.14141 -0.00000 -0.00002 -0.00000 -0.00002 3.14139 D102 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D103 0.00128 -0.00000 -0.00002 0.00001 -0.00002 0.00126 D104 3.14043 0.00000 0.00002 0.00001 0.00003 3.14046 D105 -3.13850 -0.00000 -0.00004 0.00000 -0.00004 -3.13853 D106 0.00066 0.00000 0.00001 0.00001 0.00002 0.00067 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.007505 0.000006 NO RMS Displacement 0.001762 0.000004 NO Predicted change in Energy=-9.461724D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171377 5.337270 7.759329 2 9 0 -0.064074 7.412932 1.232657 3 9 0 2.953077 10.137766 4.859266 4 8 0 2.658340 5.909677 5.074398 5 1 0 1.709526 5.735003 5.007138 6 7 0 4.859704 6.184193 1.580578 7 7 0 4.828580 8.201851 2.604574 8 7 0 4.672127 7.207094 3.506037 9 7 0 1.851404 7.718812 8.777978 10 7 0 -0.033476 9.144242 15.999865 11 6 0 4.940181 7.536668 1.469572 12 6 0 4.682205 6.016222 2.878392 13 6 0 4.375434 7.497570 4.883706 14 6 0 2.864137 7.302315 5.167520 15 6 0 2.036276 8.089856 4.105258 16 6 0 1.298813 7.386943 3.149326 17 6 0 0.641257 8.100859 2.156351 18 6 0 0.651745 9.498210 2.122766 19 6 0 1.415400 10.187776 3.050501 20 6 0 2.104525 9.479510 3.999107 21 6 0 2.500611 7.833705 6.496232 22 6 0 2.162629 7.109460 7.622406 23 6 0 1.765002 5.494651 9.385816 24 6 0 1.637038 6.842653 9.764815 25 6 0 1.282263 7.313976 11.110265 26 6 0 1.236408 6.438963 12.204652 27 6 0 0.897338 6.905621 13.465814 28 6 0 0.600414 8.263837 13.644989 29 6 0 0.646696 9.148930 12.557784 30 6 0 0.986525 8.671851 11.302008 31 6 0 0.250770 8.749193 14.943665 32 1 0 5.093335 8.046150 0.527932 33 1 0 4.558393 5.081676 3.404562 34 1 0 1.268770 6.304082 3.123281 35 1 0 0.021965 9.999544 1.386819 36 1 0 2.502321 8.911496 6.618797 37 1 0 1.620239 4.616696 10.002052 38 1 0 1.476142 5.387611 12.085477 39 1 0 0.864845 6.227207 14.311717 40 1 0 0.415527 10.198948 12.703597 41 1 0 1.024847 9.345813 10.453058 42 1 0 4.669885 8.526629 5.076886 43 1 0 4.936478 6.822543 5.534054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.204378 0.000000 3 F 5.662701 5.447955 0.000000 4 O 2.788125 4.942700 4.243806 0.000000 5 H 2.818874 4.495310 4.577402 0.967100 0.000000 6 N 6.791269 5.086692 5.478664 4.138615 4.676185 7 N 6.468234 5.142238 3.514103 4.007996 4.646090 8 N 5.276409 5.257588 3.657213 2.863282 3.632817 9 N 2.609937 7.790667 4.735116 4.200074 4.263198 10 N 9.341352 14.868382 11.576680 11.707866 11.640490 11 C 7.215585 5.011388 4.712146 4.566034 5.118350 12 C 5.530712 5.214059 4.888851 2.988281 3.667078 13 C 4.218290 5.748614 2.999055 2.346526 3.198272 14 C 3.325476 4.906098 2.853544 1.410838 1.953283 15 C 4.576813 3.622365 2.367063 2.465639 2.542732 16 C 5.120025 2.351969 3.636964 2.781461 2.519733 17 C 6.432112 1.350535 4.098689 4.169521 3.855576 18 C 7.168929 2.377619 3.632299 5.061237 4.858007 19 C 6.802350 3.632239 2.374569 4.893177 4.872589 20 C 5.594809 4.077599 1.375941 3.769174 3.897882 21 C 2.817090 5.870253 2.862355 2.397576 2.692167 22 C 1.777493 6.773418 4.174971 2.859642 2.988989 23 C 1.683855 8.573174 6.592396 4.422513 4.385620 24 C 2.563917 8.718757 6.054266 4.890145 4.885451 25 C 3.990822 9.969431 7.059773 6.348018 6.318534 26 C 4.674269 11.091643 8.401356 7.289895 7.247317 27 C 6.053666 12.281360 9.420482 8.631854 8.577832 28 C 6.758233 12.459196 9.286310 9.123167 9.068495 29 C 6.314948 11.479432 8.097182 8.398841 8.354445 30 C 5.007383 10.201983 6.893849 7.014820 6.983781 31 C 8.181969 13.779566 10.532126 10.548065 10.485603 32 H 8.256451 5.243708 5.264601 5.582479 6.070820 33 H 4.972643 5.614190 5.500659 2.661605 3.333336 34 H 4.821034 2.565245 4.532953 2.427615 2.016689 35 H 8.183255 2.592630 4.546253 6.105385 5.843021 36 H 3.766355 6.151632 2.191544 3.379412 3.649120 37 H 2.419253 9.357250 7.662043 5.199156 5.119350 38 H 4.381945 11.147102 8.772880 7.129192 7.090700 39 H 6.740385 13.165509 10.440402 9.415174 9.355797 40 H 7.152951 11.814159 8.244782 9.035084 8.990924 41 H 4.963781 9.483542 5.969570 6.588271 6.569991 42 H 4.859018 6.199095 2.364434 3.300721 4.069615 43 H 3.847553 6.622394 3.921725 2.496903 3.445810 6 7 8 9 10 6 N 0.000000 7 N 2.262847 0.000000 8 N 2.188356 1.351538 0.000000 9 N 7.950314 6.870795 6.000975 0.000000 10 N 15.511961 14.281510 13.490404 7.598702 0.000000 11 C 1.359408 1.320284 2.080303 7.936405 15.441858 12 C 1.320621 2.207572 1.346185 6.761461 14.289689 13 C 3.587496 2.428126 1.438880 4.645970 12.071413 14 C 4.254249 3.352148 2.457320 3.772865 11.363475 15 C 4.239965 3.171996 2.843598 4.691073 12.119294 16 C 4.072778 3.663343 3.396886 5.665440 13.038383 17 C 4.669092 4.212455 4.343776 6.742134 13.899166 18 C 5.383641 4.399845 4.829713 6.992660 13.898514 19 C 5.482023 3.973983 4.438271 6.252190 13.071887 20 C 4.929442 3.316264 3.464040 5.099190 12.194329 21 C 5.696477 4.549722 3.748252 2.375087 9.922608 22 C 6.680869 5.786126 4.821992 1.342951 8.896350 23 C 8.424629 7.918313 6.779059 2.307341 7.765287 24 C 8.820481 7.956282 6.965407 1.336957 6.853012 25 C 10.241554 9.258049 8.326277 2.434620 5.384165 26 C 11.227828 10.400624 9.384035 3.709222 4.830609 27 C 12.549089 11.623314 10.655378 4.852559 3.507029 28 C 12.962117 11.822521 10.976972 5.054683 2.592753 29 C 12.125928 10.837505 10.094996 4.217047 3.508644 30 C 10.756214 9.519855 8.746790 2.833201 4.830468 31 C 14.366404 13.172285 12.359037 6.452860 1.162936 32 H 2.151635 2.099233 3.122586 8.870205 16.336179 33 H 2.152498 3.232410 2.130876 6.569314 14.008261 34 H 3.910129 4.067288 3.541860 5.858030 13.250236 35 H 6.164265 5.274294 5.823476 7.948448 14.638160 36 H 6.195085 4.693513 4.159606 2.551128 9.720539 37 H 9.158187 8.824367 7.630360 3.342890 7.694622 38 H 11.065077 10.442524 9.334432 4.063848 5.631488 39 H 13.343261 12.516693 11.498621 5.815535 3.487968 40 H 12.632914 11.200612 10.567164 4.860381 3.489898 41 H 10.169703 8.796348 8.132520 2.477140 5.650464 42 H 4.212743 2.498598 2.051523 4.721704 11.908591 43 H 4.005416 3.239752 2.081013 4.565526 11.816257 11 12 13 14 15 11 C 0.000000 12 C 2.088799 0.000000 13 C 3.460748 2.511928 0.000000 14 C 4.247316 3.193667 1.550063 0.000000 15 C 3.960495 3.578560 2.535438 1.560120 0.000000 16 C 4.012923 3.660549 3.533541 2.555485 1.397048 17 C 4.389843 4.603946 4.663315 3.827010 2.396756 18 C 4.760776 5.379574 5.048882 4.357426 2.798332 19 C 4.685273 5.301272 4.399960 3.860892 2.428841 20 C 4.267801 4.460358 3.141278 2.585029 1.395373 21 C 5.595269 4.599060 2.495634 1.476483 2.449077 22 C 6.764219 5.481705 3.542261 2.560424 3.653419 23 C 8.770320 7.150431 5.576292 4.719085 5.890074 24 C 8.955639 7.574883 5.634977 4.780396 5.809088 25 C 10.313725 9.000417 6.954959 6.149690 7.088064 26 C 11.408980 9.951450 8.035570 7.274346 8.304543 27 C 12.674882 11.278730 9.279016 8.537409 9.503663 28 C 12.946163 11.731684 9.570686 8.827030 9.648754 29 C 11.999243 10.944853 8.690337 7.933664 8.631209 30 C 10.658181 9.574326 7.352431 6.559954 7.296157 31 C 14.318239 13.140683 10.944505 10.222336 11.004264 32 H 1.081533 3.132778 4.448493 5.200807 4.705824 33 H 3.149117 1.079612 2.838642 3.302993 3.987630 34 H 4.211090 3.434293 3.764953 2.778592 2.177689 35 H 5.501041 6.309476 6.118888 5.444877 3.885135 36 H 5.860701 5.208179 2.918609 2.196947 2.685176 37 H 9.609966 7.879139 6.487526 5.668556 6.856245 38 H 11.371695 9.769565 8.045081 7.311002 8.443919 39 H 13.536755 12.055607 10.140288 9.421749 10.440954 40 H 12.400143 11.499321 9.172187 8.436743 9.000363 41 H 9.965232 9.046436 6.757227 5.957834 6.549426 42 H 3.750439 3.337015 1.087650 2.183549 2.840903 43 H 4.126742 2.786996 1.092422 2.158502 3.472566 16 17 18 19 20 16 C 0.000000 17 C 1.388545 0.000000 18 C 2.435153 1.397794 0.000000 19 C 2.805000 2.398755 1.385411 0.000000 20 C 2.397944 2.727193 2.373094 1.369812 0.000000 21 C 3.584088 4.728968 5.031509 4.311889 3.016818 22 C 4.564166 5.759792 6.183440 5.562076 4.329989 23 C 6.533904 7.766614 8.367778 7.892012 6.709024 24 C 6.646453 7.775821 8.150074 7.504730 6.357275 25 C 7.961290 9.011252 9.270575 8.557818 7.478918 26 C 9.105025 10.202180 10.552026 9.893640 8.793721 27 C 10.335510 11.375330 11.638152 10.932505 9.884369 28 C 10.555361 11.489867 11.588267 10.798561 9.837848 29 C 9.594213 10.454104 10.440863 9.594713 8.688239 30 C 8.259221 9.169967 9.222441 8.400555 7.431998 31 C 11.918915 12.809692 12.849017 12.036329 11.124438 32 H 4.658826 4.740859 4.937580 4.947436 4.799642 33 H 4.000533 5.100731 6.034126 6.006332 5.071084 34 H 1.083591 2.134745 3.403558 3.887142 3.398367 35 H 3.400362 2.140259 1.090678 2.178287 3.381057 36 H 3.976169 4.902460 4.897260 3.942464 2.709918 37 H 7.398474 8.640186 9.319350 8.910832 7.740596 38 H 9.158796 10.326969 10.808897 10.231131 9.084485 39 H 11.230862 12.300955 12.622020 11.950071 10.884126 40 H 9.998583 10.756270 10.606640 9.704748 8.895980 41 H 7.566817 8.398357 8.340036 7.460515 6.545003 42 H 4.047035 4.994061 5.080968 4.178194 2.941200 43 H 4.386124 5.611765 6.095492 5.467250 4.175583 21 22 23 24 25 21 C 0.000000 22 C 1.380953 0.000000 23 C 3.789721 2.423908 0.000000 24 C 3.523007 2.222015 1.406103 0.000000 25 C 4.800395 3.603059 2.552784 1.469097 0.000000 26 C 6.010789 4.722757 3.019433 2.505249 1.401939 27 C 7.211581 5.982302 4.403415 3.774720 2.421473 28 C 7.409487 6.328082 5.212026 4.260294 2.791412 29 C 6.473734 5.551166 4.966461 3.755045 2.422047 30 C 5.107879 4.166985 3.791097 2.476306 1.402873 31 C 8.789711 7.742400 6.616239 5.690089 4.221229 32 H 6.510604 7.732916 9.800513 9.935513 11.271474 33 H 4.622397 5.257547 6.614301 7.217215 8.665683 34 H 3.903072 4.657224 6.334095 6.673504 8.050588 35 H 6.077882 7.198443 9.344313 9.097541 10.165925 36 H 1.084739 2.090444 4.458123 3.863452 4.920762 37 H 4.838902 3.488663 1.082362 2.238626 2.935589 38 H 6.186483 4.832704 2.717180 2.743812 2.167835 39 H 8.144837 6.870916 5.060772 4.652888 3.406552 40 H 6.962280 6.198049 5.912627 4.625283 3.407786 41 H 4.485624 3.782646 4.064269 2.667257 2.150940 42 H 2.683363 3.843745 6.016487 5.831863 7.024826 43 H 2.807434 3.483931 5.163102 5.365264 6.684978 26 27 28 29 30 26 C 0.000000 27 C 1.386819 0.000000 28 C 2.410234 1.401791 0.000000 29 C 2.795780 2.433059 1.402692 0.000000 30 C 2.421363 2.794563 2.409381 1.385663 0.000000 31 C 3.716293 2.449663 1.429818 2.451321 3.716044 32 H 12.401804 13.649029 13.866900 12.872687 11.547212 33 H 9.503652 10.860889 11.430578 10.752925 9.381751 34 H 9.082430 10.366668 10.723511 9.873701 8.519247 35 H 11.453302 12.499631 12.393951 11.220708 10.050081 36 H 6.238408 7.313081 7.307811 6.226660 4.928239 37 H 2.884342 4.214192 5.254777 5.293457 4.305318 38 H 1.084903 2.131830 3.386983 3.880537 3.411712 39 H 2.150028 1.084828 2.159239 3.414723 3.879361 40 H 3.880758 3.414545 2.159874 1.085006 2.150004 41 H 3.400385 3.879110 3.396945 2.147471 1.084624 42 H 8.182431 9.339909 9.489049 8.516874 7.234665 43 H 7.637705 8.901369 9.309460 8.552607 7.231277 31 32 33 34 35 31 C 0.000000 32 H 15.223602 0.000000 33 H 12.851350 4.165245 0.000000 34 H 12.113478 4.939427 3.520656 0.000000 35 H 13.616306 5.502021 6.988269 4.269224 0.000000 36 H 8.625500 6.675389 5.406132 4.531984 5.891486 37 H 6.585781 10.657509 7.237115 7.091423 10.283568 38 H 4.579411 12.398740 9.216949 9.011319 11.740777 39 H 2.671490 14.532082 11.572405 11.195988 13.490514 40 H 2.673357 13.219806 11.393940 10.376919 11.325375 41 H 4.595726 10.805085 8.963822 7.939600 9.144935 42 H 10.813484 4.593817 3.831032 4.508200 6.114673 43 H 10.686843 5.155878 2.776383 4.419583 7.172541 36 37 38 39 40 36 H 0.000000 37 H 5.538031 0.000000 38 H 6.584481 2.226148 0.000000 39 H 8.310701 4.662357 2.456572 0.000000 40 H 6.560262 6.317532 4.965475 4.308441 0.000000 41 H 4.131963 4.787738 4.305324 4.963925 2.482748 42 H 2.687739 6.988932 8.317077 10.249282 8.891734 43 H 3.386076 5.985499 7.546794 9.694327 9.123676 41 42 43 41 H 0.000000 42 H 6.546800 0.000000 43 H 6.772322 1.784373 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401897 0.0577940 0.0549371 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1908800310 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1461006500 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-92500.chk" B after Tr= 0.000530 -0.000241 -0.000048 Rot= 1.000000 0.000003 -0.000004 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2463. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2540 366. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2463. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3303 2652. Error on total polarization charges = 0.01000 SCF Done: E(RAPFD) = -1753.59117410 A.U. after 8 cycles NFock= 8 Conv=0.90D-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 0.000007604 0.000002252 -0.000016320 2 9 -0.000004878 0.000006362 -0.000000966 3 9 0.000005950 0.000024396 0.000010120 4 8 0.000018440 0.000036606 -0.000030830 5 1 -0.000011212 -0.000001040 0.000012206 6 7 0.000003202 -0.000002347 0.000021707 7 7 0.000000199 0.000014372 0.000013288 8 7 -0.000014815 0.000013069 -0.000006881 9 7 -0.000008857 -0.000013861 0.000002964 10 7 -0.000009017 -0.000004356 -0.000005539 11 6 -0.000004776 -0.000020258 0.000011033 12 6 0.000007483 -0.000006139 -0.000024748 13 6 0.000020671 -0.000003050 -0.000007783 14 6 0.000028783 -0.000054052 0.000005249 15 6 -0.000008378 0.000036834 -0.000014498 16 6 -0.000017732 -0.000020977 -0.000006500 17 6 0.000013616 -0.000000978 0.000018383 18 6 -0.000001504 0.000003340 -0.000005217 19 6 0.000004744 0.000000216 -0.000006452 20 6 -0.000023001 -0.000024569 -0.000005929 21 6 -0.000011223 0.000028649 0.000011876 22 6 -0.000008231 0.000001561 0.000009042 23 6 -0.000003994 -0.000000520 0.000032494 24 6 0.000004145 0.000002545 -0.000024590 25 6 0.000002447 -0.000009230 0.000000514 26 6 -0.000006784 0.000008087 0.000009391 27 6 0.000002816 -0.000007310 -0.000012963 28 6 -0.000012086 0.000005261 0.000007820 29 6 0.000002210 -0.000012019 -0.000006755 30 6 0.000002131 0.000011070 0.000008224 31 6 0.000019344 0.000004748 0.000005853 32 1 -0.000000150 0.000001802 0.000003681 33 1 -0.000003460 -0.000004257 -0.000006065 34 1 0.000006614 0.000003582 0.000000813 35 1 0.000004337 0.000001097 0.000001710 36 1 0.000003020 -0.000005820 -0.000002792 37 1 0.000001748 0.000001556 -0.000001305 38 1 -0.000001570 -0.000001973 -0.000000504 39 1 -0.000001213 0.000000111 0.000002332 40 1 -0.000000488 0.000001439 0.000001869 41 1 0.000001815 -0.000002575 -0.000001381 42 1 -0.000006191 -0.000006955 -0.000000117 43 1 -0.000001762 -0.000006668 -0.000002431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054052 RMS 0.000012584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034633 RMS 0.000007882 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= -1.11D-07 DEPred=-9.46D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.29D-03 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00506 0.00841 0.01068 0.01186 Eigenvalues --- 0.01301 0.01497 0.01565 0.01720 0.01792 Eigenvalues --- 0.01809 0.01838 0.01970 0.02019 0.02061 Eigenvalues --- 0.02064 0.02119 0.02123 0.02131 0.02161 Eigenvalues --- 0.02166 0.02166 0.02188 0.02197 0.02200 Eigenvalues --- 0.02245 0.02285 0.02299 0.02380 0.02404 Eigenvalues --- 0.02462 0.02502 0.02544 0.03255 0.04442 Eigenvalues --- 0.05489 0.05519 0.06132 0.06712 0.07674 Eigenvalues --- 0.07829 0.08454 0.09223 0.11952 0.12800 Eigenvalues --- 0.15720 0.15833 0.15970 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16020 0.16060 0.16088 Eigenvalues --- 0.16169 0.16762 0.21457 0.22038 0.22272 Eigenvalues --- 0.22715 0.23019 0.23310 0.23579 0.23704 Eigenvalues --- 0.24004 0.24035 0.24825 0.24958 0.24994 Eigenvalues --- 0.25064 0.25151 0.25623 0.25895 0.26474 Eigenvalues --- 0.26916 0.28540 0.30660 0.33262 0.34364 Eigenvalues --- 0.34444 0.34898 0.34934 0.35251 0.35298 Eigenvalues --- 0.35308 0.35370 0.35385 0.35549 0.35730 Eigenvalues --- 0.35831 0.35905 0.36224 0.36569 0.39366 Eigenvalues --- 0.40724 0.41231 0.41280 0.41604 0.42330 Eigenvalues --- 0.43190 0.44241 0.44397 0.45362 0.45575 Eigenvalues --- 0.46433 0.46600 0.46710 0.46852 0.48189 Eigenvalues --- 0.48826 0.49848 0.51490 0.52226 0.53591 Eigenvalues --- 0.53816 0.54589 0.55294 0.56760 0.56982 Eigenvalues --- 0.60188 0.70309 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.38255458D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.79674 -0.45279 -0.26713 -0.19290 0.11608 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00141538 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35897 0.00000 -0.00007 0.00001 -0.00006 3.35891 R2 3.18203 0.00002 0.00002 0.00001 0.00004 3.18206 R3 2.55214 0.00000 0.00001 0.00002 0.00003 2.55217 R4 2.60015 0.00002 -0.00008 0.00004 -0.00004 2.60011 R5 1.82755 0.00001 0.00007 -0.00002 0.00005 1.82760 R6 2.66610 -0.00003 -0.00008 -0.00005 -0.00013 2.66596 R7 2.56891 -0.00000 -0.00001 0.00000 -0.00001 2.56890 R8 2.49561 -0.00003 -0.00001 -0.00001 -0.00001 2.49560 R9 2.55404 -0.00001 -0.00001 -0.00000 -0.00001 2.55403 R10 2.49498 0.00000 0.00000 0.00000 0.00000 2.49498 R11 2.54392 0.00002 0.00002 -0.00001 0.00002 2.54394 R12 2.71909 -0.00001 -0.00003 0.00000 -0.00003 2.71906 R13 2.53781 -0.00000 0.00002 -0.00000 0.00001 2.53782 R14 2.52648 -0.00001 -0.00003 0.00001 -0.00002 2.52647 R15 2.19763 -0.00000 -0.00001 0.00000 -0.00001 2.19762 R16 2.04380 -0.00000 0.00000 -0.00000 0.00000 2.04380 R17 2.04017 0.00000 0.00001 -0.00000 0.00001 2.04018 R18 2.92919 -0.00000 0.00015 -0.00003 0.00012 2.92932 R19 2.05536 -0.00001 0.00004 -0.00003 0.00001 2.05537 R20 2.06438 0.00000 0.00000 0.00000 0.00001 2.06438 R21 2.94820 0.00003 -0.00004 0.00010 0.00007 2.94827 R22 2.79015 0.00003 -0.00002 0.00005 0.00003 2.79018 R23 2.64004 0.00001 -0.00000 0.00000 0.00000 2.64004 R24 2.63687 0.00000 -0.00008 0.00003 -0.00005 2.63682 R25 2.62397 -0.00001 0.00002 -0.00002 -0.00000 2.62397 R26 2.04769 -0.00000 -0.00001 -0.00001 -0.00001 2.04768 R27 2.64145 -0.00000 -0.00004 0.00001 -0.00004 2.64141 R28 2.61805 -0.00001 -0.00002 0.00001 -0.00001 2.61804 R29 2.06108 -0.00000 0.00000 -0.00001 -0.00000 2.06108 R30 2.58857 -0.00000 0.00005 -0.00000 0.00004 2.58861 R31 2.60962 0.00001 -0.00003 0.00004 0.00002 2.60964 R32 2.04986 -0.00001 0.00000 -0.00002 -0.00001 2.04985 R33 2.65715 -0.00001 0.00003 -0.00002 0.00001 2.65716 R34 2.04537 -0.00000 -0.00001 -0.00000 -0.00001 2.04536 R35 2.77619 0.00001 0.00000 0.00001 0.00001 2.77620 R36 2.64928 0.00000 0.00001 -0.00000 0.00001 2.64929 R37 2.65105 0.00000 0.00001 -0.00001 0.00001 2.65105 R38 2.62071 -0.00001 -0.00002 0.00001 -0.00002 2.62069 R39 2.05017 0.00000 0.00001 -0.00001 0.00000 2.05017 R40 2.64900 0.00000 -0.00000 0.00000 -0.00000 2.64900 R41 2.05003 0.00000 0.00001 -0.00001 0.00001 2.05004 R42 2.65070 -0.00000 -0.00001 0.00000 -0.00001 2.65069 R43 2.70196 -0.00000 0.00003 -0.00001 0.00001 2.70198 R44 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R45 2.05037 0.00000 0.00001 -0.00000 0.00001 2.05037 R46 2.04964 -0.00000 -0.00000 0.00000 -0.00000 2.04964 A1 1.55083 0.00000 0.00001 0.00002 0.00003 1.55086 A2 1.90285 -0.00000 -0.00009 0.00002 -0.00007 1.90278 A3 1.78723 -0.00000 -0.00001 0.00002 0.00001 1.78724 A4 1.78478 -0.00002 0.00000 -0.00000 -0.00000 1.78478 A5 1.91692 0.00001 -0.00001 0.00001 0.00000 1.91693 A6 2.11052 -0.00001 0.00000 0.00001 0.00002 2.11054 A7 2.24790 0.00000 -0.00001 -0.00001 -0.00002 2.24788 A8 1.95513 0.00001 0.00000 0.00002 0.00003 1.95515 A9 2.01091 0.00001 0.00001 -0.00001 -0.00000 2.01091 A10 2.15095 -0.00000 -0.00002 0.00002 0.00000 2.15095 A11 2.12129 -0.00001 0.00000 -0.00001 -0.00000 2.12128 A12 1.92482 -0.00000 0.00001 -0.00002 -0.00001 1.92481 A13 2.21989 -0.00001 -0.00005 0.00001 -0.00004 2.21985 A14 2.13847 0.00001 0.00004 0.00001 0.00005 2.13852 A15 1.92935 -0.00000 0.00004 0.00000 0.00005 1.92940 A16 1.88098 0.00000 0.00005 -0.00000 0.00004 1.88103 A17 1.91703 -0.00000 -0.00003 -0.00001 -0.00004 1.91699 A18 1.92902 -0.00000 -0.00014 0.00004 -0.00010 1.92892 A19 1.89009 -0.00000 0.00005 -0.00004 0.00001 1.89010 A20 1.91756 0.00000 0.00003 0.00001 0.00004 1.91760 A21 1.82810 -0.00001 0.00015 -0.00014 0.00001 1.82811 A22 1.95620 -0.00001 0.00000 -0.00014 -0.00014 1.95607 A23 1.95924 0.00001 0.00001 0.00007 0.00008 1.95931 A24 1.90616 0.00002 -0.00031 0.00016 -0.00014 1.90602 A25 1.93852 0.00001 -0.00037 0.00015 -0.00022 1.93829 A26 1.87592 -0.00001 0.00048 -0.00009 0.00038 1.87631 A27 2.08521 -0.00003 -0.00003 -0.00014 -0.00017 2.08503 A28 2.12771 0.00003 -0.00009 0.00018 0.00008 2.12779 A29 2.06558 0.00000 0.00010 -0.00001 0.00009 2.06567 A30 2.07215 -0.00001 -0.00008 0.00002 -0.00006 2.07209 A31 2.13398 -0.00000 -0.00004 -0.00004 -0.00008 2.13390 A32 2.07543 0.00001 0.00012 0.00002 0.00014 2.07557 A33 2.06523 0.00000 -0.00001 0.00002 0.00001 2.06524 A34 2.09059 -0.00001 -0.00006 -0.00000 -0.00006 2.09053 A35 2.12658 0.00001 0.00007 -0.00001 0.00005 2.12664 A36 2.07787 -0.00000 -0.00006 0.00003 -0.00003 2.07784 A37 2.06166 0.00000 0.00010 -0.00003 0.00007 2.06173 A38 2.14284 -0.00000 -0.00004 0.00001 -0.00003 2.14281 A39 2.07566 0.00000 0.00007 -0.00002 0.00005 2.07571 A40 2.04772 0.00002 0.00001 0.00008 0.00009 2.04781 A41 2.08956 -0.00002 0.00009 -0.00010 -0.00001 2.08955 A42 2.14481 -0.00000 -0.00009 0.00001 -0.00008 2.14473 A43 2.22106 0.00000 -0.00009 0.00005 -0.00004 2.22102 A44 2.04754 -0.00000 0.00009 -0.00004 0.00005 2.04759 A45 2.01455 0.00000 -0.00001 -0.00000 -0.00001 2.01454 A46 1.96844 -0.00001 0.00001 -0.00003 -0.00002 1.96842 A47 2.19506 0.00000 -0.00002 0.00002 0.00001 2.19507 A48 2.11820 0.00000 0.00001 0.00000 0.00001 2.11821 A49 1.95187 -0.00001 -0.00002 -0.00002 -0.00004 1.95184 A50 2.10181 0.00000 -0.00003 0.00000 -0.00003 2.10179 A51 2.22938 0.00000 0.00005 0.00001 0.00006 2.22945 A52 1.99843 0.00001 -0.00000 0.00000 0.00000 1.99843 A53 2.09956 -0.00000 -0.00002 0.00000 -0.00001 2.09955 A54 2.18511 -0.00000 0.00002 -0.00001 0.00001 2.18513 A55 2.12067 0.00001 0.00001 0.00002 0.00003 2.12070 A56 2.07901 -0.00000 0.00002 -0.00001 0.00000 2.07901 A57 2.08350 -0.00000 -0.00002 -0.00001 -0.00003 2.08347 A58 2.10350 0.00000 0.00001 0.00001 0.00002 2.10352 A59 2.10815 -0.00000 0.00002 -0.00000 0.00001 2.10816 A60 2.07146 -0.00000 -0.00003 -0.00000 -0.00003 2.07143 A61 2.08755 0.00000 0.00001 -0.00000 0.00001 2.08756 A62 2.10133 0.00000 -0.00000 0.00001 0.00000 2.10134 A63 2.09430 -0.00000 -0.00001 -0.00000 -0.00001 2.09428 A64 2.10055 -0.00001 -0.00002 -0.00001 -0.00002 2.10053 A65 2.09070 0.00000 0.00001 0.00000 0.00001 2.09071 A66 2.09194 0.00000 0.00001 0.00000 0.00001 2.09195 A67 2.08665 0.00000 0.00001 0.00000 0.00002 2.08666 A68 2.09377 -0.00000 -0.00001 -0.00000 -0.00001 2.09375 A69 2.10277 -0.00000 -0.00001 -0.00000 -0.00001 2.10277 A70 2.10461 0.00000 0.00000 0.00000 0.00000 2.10461 A71 2.07947 -0.00000 -0.00000 -0.00001 -0.00001 2.07946 A72 2.09910 0.00000 -0.00000 0.00001 0.00001 2.09911 A73 3.14183 -0.00000 0.00003 -0.00003 -0.00001 3.14182 A74 3.14177 -0.00002 0.00048 -0.00060 -0.00011 3.14166 D1 -0.00826 0.00000 -0.00005 0.00000 -0.00005 -0.00830 D2 3.07515 -0.00000 -0.00007 -0.00007 -0.00015 3.07501 D3 0.00128 -0.00000 0.00001 0.00003 0.00004 0.00132 D4 3.12770 0.00000 0.00018 0.00001 0.00019 3.12790 D5 -2.88199 -0.00001 -0.00132 -0.00009 -0.00141 -2.88340 D6 -0.81735 -0.00000 -0.00160 -0.00005 -0.00165 -0.81900 D7 1.29599 -0.00001 -0.00097 -0.00022 -0.00119 1.29480 D8 0.00332 0.00000 0.00009 0.00016 0.00025 0.00357 D9 3.13562 0.00000 -0.00001 -0.00001 -0.00001 3.13561 D10 -0.01074 -0.00000 -0.00004 -0.00012 -0.00016 -0.01090 D11 3.13057 -0.00000 -0.00004 -0.00003 -0.00007 3.13050 D12 -0.01174 -0.00000 0.00006 0.00005 0.00011 -0.01163 D13 -3.03035 -0.00000 0.00025 -0.00012 0.00013 -3.03022 D14 0.00520 -0.00000 -0.00009 -0.00013 -0.00023 0.00497 D15 -3.12728 0.00000 0.00000 0.00003 0.00003 -3.12724 D16 0.01490 0.00000 -0.00001 0.00005 0.00004 0.01494 D17 -3.12643 0.00000 -0.00001 -0.00004 -0.00005 -3.12648 D18 3.02107 0.00000 -0.00021 0.00023 0.00002 3.02109 D19 -0.12026 0.00000 -0.00022 0.00015 -0.00007 -0.12033 D20 1.75529 0.00000 -0.00035 0.00018 -0.00018 1.75511 D21 -0.35454 0.00000 -0.00024 0.00013 -0.00011 -0.35465 D22 -2.44322 -0.00000 -0.00028 0.00013 -0.00016 -2.44338 D23 -1.23770 -0.00000 -0.00013 -0.00003 -0.00016 -1.23786 D24 2.93565 -0.00000 -0.00001 -0.00008 -0.00009 2.93556 D25 0.84697 -0.00000 -0.00006 -0.00008 -0.00014 0.84683 D26 0.01318 -0.00000 0.00007 -0.00004 0.00003 0.01321 D27 -3.07313 0.00000 0.00009 0.00004 0.00013 -3.07300 D28 -0.01241 0.00000 -0.00006 0.00006 -0.00000 -0.01241 D29 -3.14069 -0.00000 -0.00016 0.00003 -0.00013 -3.14082 D30 1.20763 -0.00001 -0.00021 -0.00001 -0.00022 1.20741 D31 -0.89067 0.00000 -0.00014 0.00015 0.00001 -0.89066 D32 -2.95666 0.00000 -0.00031 0.00007 -0.00024 -2.95690 D33 -2.99455 -0.00001 -0.00022 0.00002 -0.00020 -2.99475 D34 1.19033 0.00000 -0.00015 0.00017 0.00003 1.19036 D35 -0.87565 0.00000 -0.00032 0.00010 -0.00022 -0.87587 D36 -0.89323 -0.00000 -0.00023 0.00003 -0.00021 -0.89344 D37 -2.99154 0.00000 -0.00016 0.00018 0.00002 -2.99152 D38 1.22566 0.00001 -0.00033 0.00010 -0.00023 1.22544 D39 -0.08535 0.00000 -0.00041 0.00004 -0.00037 -0.08572 D40 -3.12135 0.00000 -0.00016 -0.00018 -0.00034 -3.12169 D41 1.93240 -0.00001 -0.00041 -0.00011 -0.00052 1.93188 D42 -1.10360 -0.00001 -0.00016 -0.00033 -0.00049 -1.10410 D43 -2.24607 0.00000 -0.00075 0.00011 -0.00065 -2.24672 D44 1.00111 -0.00000 -0.00050 -0.00011 -0.00062 1.00049 D45 0.14547 0.00000 0.00117 -0.00008 0.00108 0.14656 D46 -3.00519 0.00000 0.00074 -0.00001 0.00074 -3.00445 D47 -1.89468 0.00001 0.00122 -0.00005 0.00117 -1.89351 D48 1.23785 0.00001 0.00080 0.00002 0.00082 1.23867 D49 2.30435 -0.00001 0.00151 -0.00028 0.00123 2.30558 D50 -0.84631 -0.00001 0.00109 -0.00020 0.00089 -0.84542 D51 -3.06612 0.00000 0.00020 -0.00008 0.00012 -3.06600 D52 0.01348 -0.00000 0.00017 -0.00007 0.00010 0.01358 D53 -0.02636 0.00000 -0.00006 0.00014 0.00009 -0.02627 D54 3.05324 0.00000 -0.00008 0.00015 0.00007 3.05331 D55 0.01785 -0.00000 -0.00028 0.00003 -0.00025 0.01760 D56 3.10910 -0.00001 -0.00026 0.00001 -0.00025 3.10885 D57 -3.01930 -0.00000 -0.00003 -0.00018 -0.00021 -3.01951 D58 0.07195 -0.00001 -0.00000 -0.00021 -0.00021 0.07175 D59 3.13619 0.00000 0.00010 -0.00008 0.00002 3.13621 D60 -0.04815 0.00000 0.00012 -0.00000 0.00012 -0.04803 D61 0.05448 0.00000 0.00012 -0.00008 0.00004 0.05452 D62 -3.12986 0.00000 0.00015 -0.00001 0.00014 -3.12971 D63 -3.10499 -0.00000 -0.00011 -0.00001 -0.00012 -3.10511 D64 0.07884 -0.00000 -0.00024 0.00003 -0.00021 0.07863 D65 0.07996 -0.00000 -0.00014 -0.00009 -0.00023 0.07973 D66 -3.01940 -0.00000 -0.00027 -0.00004 -0.00031 -3.01971 D67 -0.03500 0.00000 0.00009 0.00003 0.00012 -0.03488 D68 3.06230 0.00000 0.00022 -0.00002 0.00021 3.06251 D69 3.04944 0.00000 0.00001 0.00009 0.00010 3.04954 D70 -0.04066 0.00000 -0.00001 0.00012 0.00010 -0.04056 D71 0.06183 0.00001 -0.00055 0.00026 -0.00028 0.06155 D72 3.14060 0.00000 -0.00057 0.00018 -0.00039 3.14020 D73 -3.07084 0.00001 -0.00013 0.00019 0.00006 -3.07079 D74 0.00792 0.00000 -0.00016 0.00010 -0.00005 0.00787 D75 0.00601 -0.00000 0.00002 -0.00006 -0.00004 0.00598 D76 3.13354 0.00000 0.00013 -0.00003 0.00010 3.13364 D77 -3.11904 -0.00000 -0.00016 -0.00004 -0.00020 -3.11924 D78 0.00849 -0.00000 -0.00006 -0.00000 -0.00006 0.00842 D79 -2.98237 -0.00001 -0.00141 -0.00019 -0.00160 -2.98397 D80 0.15625 -0.00001 -0.00140 -0.00020 -0.00160 0.15465 D81 0.17405 -0.00001 -0.00152 -0.00022 -0.00174 0.17231 D82 -2.97051 -0.00001 -0.00151 -0.00023 -0.00174 -2.97226 D83 -3.14020 0.00000 -0.00005 -0.00000 -0.00005 -3.14025 D84 0.01404 -0.00000 -0.00014 -0.00002 -0.00016 0.01388 D85 0.00437 0.00000 -0.00006 0.00001 -0.00005 0.00432 D86 -3.12457 -0.00000 -0.00015 -0.00001 -0.00016 -3.12473 D87 3.14027 -0.00000 0.00005 0.00000 0.00005 3.14032 D88 0.00104 -0.00000 -0.00000 0.00001 0.00000 0.00104 D89 -0.00423 -0.00000 0.00006 -0.00001 0.00005 -0.00419 D90 3.13972 -0.00000 0.00000 -0.00001 -0.00000 3.13972 D91 -0.00154 -0.00000 0.00002 -0.00001 0.00001 -0.00153 D92 -3.13897 -0.00000 -0.00002 -0.00000 -0.00002 -3.13899 D93 3.12766 0.00000 0.00011 0.00001 0.00012 3.12778 D94 -0.00977 0.00000 0.00007 0.00002 0.00009 -0.00968 D95 -0.00148 0.00000 0.00001 0.00002 0.00003 -0.00145 D96 -3.14125 0.00000 0.00000 0.00003 0.00003 -3.14122 D97 3.13597 0.00000 0.00005 0.00000 0.00006 3.13602 D98 -0.00380 0.00000 0.00004 0.00002 0.00006 -0.00374 D99 0.00162 -0.00000 -0.00001 -0.00002 -0.00003 0.00159 D100 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D101 3.14139 -0.00000 -0.00000 -0.00003 -0.00003 3.14136 D102 -0.00200 -0.00000 0.00001 -0.00001 -0.00000 -0.00200 D103 0.00126 0.00000 -0.00003 0.00001 -0.00001 0.00125 D104 3.14046 0.00000 0.00003 0.00001 0.00004 3.14050 D105 -3.13853 -0.00000 -0.00003 -0.00000 -0.00004 -3.13857 D106 0.00067 0.00000 0.00002 -0.00001 0.00001 0.00068 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005821 0.000006 NO RMS Displacement 0.001415 0.000004 NO Predicted change in Energy=-6.684258D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171678 5.337428 7.759491 2 9 0 -0.061802 7.412431 1.229801 3 9 0 2.950613 10.138347 4.859581 4 8 0 2.656906 5.910057 5.074028 5 1 0 1.708013 5.735378 5.007547 6 7 0 4.860561 6.184148 1.581728 7 7 0 4.828402 8.201960 2.605377 8 7 0 4.671675 7.207315 3.506911 9 7 0 1.850309 7.718795 8.778007 10 7 0 -0.031925 9.143927 16.000645 11 6 0 4.940621 7.536625 1.470523 12 6 0 4.682349 6.016337 2.879458 13 6 0 4.374151 7.497921 4.884360 14 6 0 2.862646 7.302616 5.167383 15 6 0 2.035498 8.090070 4.104449 16 6 0 1.299224 7.386856 3.147823 17 6 0 0.642426 8.100569 2.154200 18 6 0 0.652586 9.497899 2.120490 19 6 0 1.414999 10.187715 3.049055 20 6 0 2.103347 9.479729 3.998466 21 6 0 2.498742 7.833945 6.496032 22 6 0 2.161580 7.109564 7.622375 23 6 0 1.765829 5.494645 9.386144 24 6 0 1.636975 6.842602 9.765025 25 6 0 1.282489 7.313847 11.110585 26 6 0 1.235860 6.438600 12.204761 27 6 0 0.897143 6.905207 13.466027 28 6 0 0.601339 8.263619 13.645561 29 6 0 0.648358 9.148934 12.558575 30 6 0 0.987826 8.671910 11.302682 31 6 0 0.252096 8.748938 14.944365 32 1 0 5.094167 8.045992 0.528884 33 1 0 4.558503 5.081814 3.405670 34 1 0 1.269651 6.303988 3.121861 35 1 0 0.023610 9.999057 1.383739 36 1 0 2.499732 8.911741 6.618507 37 1 0 1.622142 4.616624 10.002528 38 1 0 1.474613 5.387052 12.085329 39 1 0 0.864035 6.226594 14.311751 40 1 0 0.418054 10.199109 12.704657 41 1 0 1.026741 9.346063 10.453912 42 1 0 4.668348 8.527039 5.077628 43 1 0 4.934887 6.822991 5.535080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206311 0.000000 3 F 5.662600 5.447988 0.000000 4 O 2.788380 4.942325 4.243900 0.000000 5 H 2.818962 4.496234 4.577345 0.967125 0.000000 6 N 6.790565 5.085488 5.479773 4.138524 4.677199 7 N 6.467504 5.140980 3.515270 4.007799 4.646642 8 N 5.275500 5.256721 3.658240 2.863220 3.633429 9 N 2.609897 7.792653 4.734866 4.200189 4.262694 10 N 9.341409 14.872014 11.576170 11.708061 11.640180 11 C 7.214889 5.009752 4.713258 4.565777 5.119061 12 C 5.529838 5.213197 4.889864 2.988286 3.668021 13 C 4.217226 5.748112 2.999821 2.346533 3.198442 14 C 3.325421 4.906017 2.853743 1.410767 1.953193 15 C 4.577654 3.622356 2.367087 2.465499 2.543110 16 C 5.121407 2.351989 3.637019 2.781097 2.520528 17 C 6.433728 1.350550 4.098701 4.169157 3.856319 18 C 7.170459 2.377573 3.632316 5.060957 4.858558 19 C 6.803385 3.632194 2.374563 4.892975 4.872869 20 C 5.595412 4.077634 1.375920 3.769061 3.898039 21 C 2.817072 5.870881 2.862242 2.397593 2.691621 22 C 1.777461 6.774965 4.174821 2.859762 2.988551 23 C 1.683874 8.575784 6.592227 4.422774 4.385591 24 C 2.563908 8.721272 6.054004 4.890332 4.885139 25 C 3.990830 9.972298 7.059426 6.348202 6.318205 26 C 4.674266 11.094234 8.401201 7.290136 7.246885 27 C 6.053670 12.284221 9.420236 8.632076 8.577406 28 C 6.758282 12.462559 9.285856 9.123365 9.068187 29 C 6.315005 11.483070 8.096532 8.398990 8.354236 30 C 5.007442 10.205437 6.893222 7.014969 6.983596 31 C 8.182030 13.783108 10.531635 10.548266 10.485304 32 H 8.255843 5.241823 5.265711 5.582186 6.071524 33 H 4.971723 5.613680 5.501609 2.661856 3.334434 34 H 4.822395 2.565406 4.532948 2.427058 2.017743 35 H 8.185059 2.592610 4.546232 6.105113 5.843643 36 H 3.766321 6.152035 2.191273 3.379382 3.648464 37 H 2.419248 9.360178 7.661864 5.199405 5.119454 38 H 4.381921 11.149225 8.772959 7.129494 7.090190 39 H 6.740376 13.168174 10.440265 9.415419 9.355309 40 H 7.153028 11.818128 8.243953 9.035204 8.990795 41 H 4.963863 9.487259 5.968713 6.588378 6.569937 42 H 4.857918 6.198584 2.365264 3.300683 4.069628 43 H 3.845806 6.621916 3.922401 2.497041 3.445854 6 7 8 9 10 6 N 0.000000 7 N 2.262843 0.000000 8 N 2.188350 1.351534 0.000000 9 N 7.950043 6.870505 6.000514 0.000000 10 N 15.511347 14.280871 13.489541 7.598705 0.000000 11 C 1.359401 1.320286 2.080301 7.936153 15.441311 12 C 1.320615 2.207578 1.346195 6.761042 14.288868 13 C 3.587474 2.428122 1.438867 4.645326 12.070404 14 C 4.254357 3.352147 2.457405 3.772881 11.363474 15 C 4.240004 3.171758 2.843543 4.691938 12.120410 16 C 4.072135 3.662478 3.396264 5.666820 13.040487 17 C 4.668303 4.211441 4.343107 6.743853 13.902065 18 C 5.383146 4.399093 4.829287 6.994446 13.901531 19 C 5.482107 3.973839 4.438283 6.253475 13.073896 20 C 4.929879 3.316522 3.464362 5.099895 12.195264 21 C 5.696525 4.549719 3.748220 2.375107 9.922601 22 C 6.680592 5.785805 4.821533 1.342958 8.896376 23 C 8.423876 7.917557 6.778095 2.307339 7.765359 24 C 8.819944 7.955729 6.964655 1.336948 6.853049 25 C 10.240993 9.257473 8.325491 2.434610 5.384196 26 C 11.227290 10.400191 9.383408 3.709325 4.830612 27 C 12.548512 11.622826 10.654687 4.852627 3.507039 28 C 12.961529 11.821908 10.976139 5.054685 2.592757 29 C 12.125337 10.836775 10.094038 4.216952 3.508654 30 C 10.755648 9.519138 8.745846 2.833071 4.830482 31 C 14.365799 13.171651 12.358182 6.452865 1.162932 32 H 2.151631 2.099234 3.122583 8.870045 16.335779 33 H 2.152474 3.232433 2.130918 6.568864 14.007362 34 H 3.909092 4.066173 3.540908 5.859251 13.252261 35 H 6.163507 5.273328 5.822902 7.950574 14.642004 36 H 6.195354 4.693794 4.159860 2.551139 9.720479 37 H 9.157202 8.823410 7.629179 3.342899 7.694792 38 H 11.064612 10.442274 9.334014 4.064056 5.631471 39 H 13.342695 12.516288 11.498022 5.815645 3.487970 40 H 12.632313 11.199787 10.566109 4.860236 3.489904 41 H 10.169146 8.795516 8.131458 2.476878 5.650477 42 H 4.212766 2.498663 2.051544 4.720954 11.907369 43 H 4.005326 3.239761 2.080975 4.564390 11.814568 11 12 13 14 15 11 C 0.000000 12 C 2.088798 0.000000 13 C 3.460732 2.511913 0.000000 14 C 4.247295 3.193812 1.550128 0.000000 15 C 3.960253 3.578658 2.535390 1.560155 0.000000 16 C 4.011925 3.660038 3.533140 2.555388 1.397048 17 C 4.388613 4.603368 4.662910 3.826928 2.396713 18 C 4.759863 5.379247 5.048657 4.357428 2.798307 19 C 4.685088 5.301390 4.399991 3.860931 2.428784 20 C 4.268052 4.460775 3.141484 2.585096 1.395346 21 C 5.595258 4.599070 2.495508 1.476497 2.449462 22 C 6.763929 5.481303 3.541613 2.560420 3.654188 23 C 8.769609 7.149490 5.575170 4.719080 5.891117 24 C 8.955138 7.574170 5.634046 4.780397 5.810087 25 C 10.313212 8.999668 6.954002 6.149689 7.089110 26 C 11.408539 9.950772 8.034881 7.274452 8.305530 27 C 12.674404 11.278001 9.278249 8.537484 9.504677 28 C 12.945633 11.730894 9.569694 8.827034 9.649857 29 C 11.998665 10.944019 8.689129 7.933580 8.632358 30 C 10.657617 9.573519 7.351211 6.559863 7.297308 31 C 14.317695 13.139872 10.943496 10.222339 11.005381 32 H 1.081534 3.132778 4.448480 5.200766 4.705536 33 H 3.149112 1.079616 2.838676 3.303260 3.987913 34 H 4.209790 3.433367 3.764279 2.778317 2.177634 35 H 5.499827 6.308968 6.118598 5.444895 3.885124 36 H 5.860940 5.208422 2.918835 2.196986 2.685357 37 H 9.609048 7.877955 6.486221 5.668512 6.857333 38 H 11.371366 9.769013 8.044691 7.311224 8.444841 39 H 13.536317 12.054918 10.139670 9.421876 10.441929 40 H 12.399523 11.498449 9.170833 8.436599 9.001541 41 H 9.964627 9.045601 6.755790 5.957651 6.550633 42 H 3.750500 3.337030 1.087653 2.183536 2.840760 43 H 4.126733 2.786897 1.092425 2.158570 3.472556 16 17 18 19 20 16 C 0.000000 17 C 1.388545 0.000000 18 C 2.435170 1.397773 0.000000 19 C 2.804990 2.398710 1.385407 0.000000 20 C 2.397984 2.727213 2.373148 1.369835 0.000000 21 C 3.584583 4.729535 5.032136 4.312352 3.017081 22 C 4.565322 5.761151 6.184815 5.563061 4.330565 23 C 6.535659 7.768777 8.369891 7.893459 6.709836 24 C 6.648131 7.777935 8.152210 7.506218 6.358077 25 C 7.963114 9.013626 9.273007 8.559494 7.479779 26 C 9.106664 10.204317 10.554242 9.895196 8.794560 27 C 10.337262 11.377663 11.640578 10.934182 9.885232 28 C 10.557379 11.492591 11.591088 10.800468 9.838770 29 C 9.596396 10.457062 10.443918 9.596759 8.689183 30 C 8.261359 9.172811 9.225361 8.402529 7.432935 31 C 11.920997 12.812536 12.851969 12.038307 11.125372 32 H 4.657778 4.739476 4.936485 4.947173 4.799855 33 H 4.000326 5.100463 6.034043 6.006581 5.071573 34 H 1.083583 2.134827 3.403613 3.887128 3.398355 35 H 3.400408 2.140280 1.090676 2.178264 3.381095 36 H 3.976448 4.902818 4.897722 3.942809 2.710046 37 H 7.400367 8.642567 9.321663 8.912392 7.741454 38 H 9.160185 10.328748 10.810772 10.232505 9.085299 39 H 11.232493 12.303128 12.624302 11.951668 10.884973 40 H 10.000915 10.759478 10.609962 9.706939 8.896937 41 H 7.569126 8.401439 8.343199 7.462642 6.545971 42 H 4.046624 4.993631 5.080706 4.178185 2.941333 43 H 4.385771 5.611397 6.095298 5.467293 4.175770 21 22 23 24 25 21 C 0.000000 22 C 1.380962 0.000000 23 C 3.789754 2.423936 0.000000 24 C 3.523027 2.222032 1.406109 0.000000 25 C 4.800404 3.603074 2.552804 1.469103 0.000000 26 C 6.010944 4.722860 3.019357 2.505279 1.401946 27 C 7.211692 5.982377 4.403378 3.774743 2.421484 28 C 7.409489 6.328109 5.212090 4.260328 2.791439 29 C 6.473604 5.551121 4.966577 3.755057 2.422053 30 C 5.107733 4.166927 3.791229 2.476318 1.402877 31 C 8.789708 7.742430 6.616316 5.690130 4.221264 32 H 6.510611 7.732696 9.799912 9.935121 11.271084 33 H 4.622464 5.257148 6.613284 7.216446 8.664869 34 H 3.903390 4.658230 6.335808 6.675077 8.052309 35 H 6.078612 7.200046 9.346847 9.100116 10.168907 36 H 1.084733 2.090440 4.458136 3.863452 4.920743 37 H 4.838914 3.488677 1.082356 2.238661 2.935671 38 H 6.186789 4.832900 2.716980 2.743865 2.167850 39 H 8.145018 6.871027 5.060690 4.652916 3.406565 40 H 6.962061 6.197964 5.912783 4.625294 3.407793 41 H 4.485321 3.782511 4.064456 2.667258 2.150937 42 H 2.683178 3.843028 6.015259 5.830801 7.023706 43 H 2.807180 3.482837 5.161213 5.363678 6.683353 26 27 28 29 30 26 C 0.000000 27 C 1.386810 0.000000 28 C 2.410231 1.401791 0.000000 29 C 2.795756 2.433038 1.402687 0.000000 30 C 2.421351 2.794553 2.409389 1.385662 0.000000 31 C 3.716300 2.449677 1.429825 2.451329 3.716059 32 H 12.401466 13.648666 13.866509 12.872264 11.546797 33 H 9.502885 10.860069 11.429715 10.752040 9.380901 34 H 9.083960 10.368316 10.725439 9.875793 8.521285 35 H 11.456043 12.502666 12.397492 11.224527 10.053679 36 H 6.238592 7.313207 7.307766 6.226417 4.927968 37 H 2.884206 4.214150 5.254931 5.293720 4.305590 38 H 1.084906 2.131805 3.386970 3.880517 3.411713 39 H 2.150025 1.084832 2.159234 3.414705 3.879355 40 H 3.880738 3.414528 2.159865 1.085011 2.150003 41 H 3.400374 3.879099 3.396951 2.147474 1.084623 42 H 8.181661 9.339035 9.487857 8.515378 7.233155 43 H 7.636439 8.900003 9.307789 8.550662 7.229316 31 32 33 34 35 31 C 0.000000 32 H 15.223203 0.000000 33 H 12.850464 4.165236 0.000000 34 H 12.115478 4.938121 3.520057 0.000000 35 H 13.620044 5.500526 6.988043 4.269336 0.000000 36 H 8.625445 6.675636 5.406403 4.532108 5.892049 37 H 6.585955 10.656709 7.235824 7.093308 10.286370 38 H 4.579401 12.398490 9.216291 9.012576 11.743084 39 H 2.671496 14.531747 11.571613 11.197506 13.493380 40 H 2.673356 13.219357 11.393032 10.379169 11.329554 41 H 4.595738 10.804643 8.962972 7.941800 9.148810 42 H 10.812263 4.593887 3.831068 4.507562 6.114347 43 H 10.685151 5.155880 2.776283 4.418929 7.172285 36 37 38 39 40 36 H 0.000000 37 H 5.538031 0.000000 38 H 6.584864 2.225620 0.000000 39 H 8.310928 4.662203 2.456541 0.000000 40 H 6.559872 6.317869 4.965458 4.308425 0.000000 41 H 4.131425 4.788094 4.305331 4.963918 2.482749 42 H 2.687973 6.987514 8.316690 10.248604 8.890016 43 H 3.386246 5.983345 7.545937 9.693167 9.121556 41 42 43 41 H 0.000000 42 H 6.544962 0.000000 43 H 6.770111 1.784400 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402659 0.0577870 0.0549303 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1649816863 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1202019503 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-92500.chk" B after Tr= 0.001020 -0.000433 0.000082 Rot= 1.000000 0.000006 -0.000003 -0.000038 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2306. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2062 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 80. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2295 378. Error on total polarization charges = 0.01000 SCF Done: E(RAPFD) = -1753.59117417 A.U. after 8 cycles NFock= 8 Conv=0.71D-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 0.000004816 -0.000014762 -0.000012748 2 9 -0.000001547 0.000003871 0.000001884 3 9 0.000020631 0.000021294 0.000015608 4 8 -0.000001818 -0.000009363 -0.000004940 5 1 0.000007801 0.000000061 0.000006589 6 7 -0.000027346 -0.000006560 0.000013264 7 7 -0.000025804 0.000015152 0.000007617 8 7 -0.000014211 0.000005738 -0.000008094 9 7 -0.000006236 -0.000008288 -0.000006812 10 7 -0.000006894 -0.000000248 0.000003050 11 6 0.000034489 -0.000013465 0.000016745 12 6 0.000020750 -0.000004642 -0.000022071 13 6 0.000007146 -0.000003303 -0.000004858 14 6 0.000041954 -0.000005328 -0.000010649 15 6 -0.000006351 0.000016178 0.000010556 16 6 -0.000009829 0.000001466 -0.000008561 17 6 0.000001979 -0.000016255 0.000000930 18 6 0.000000939 0.000016927 0.000001782 19 6 0.000014152 -0.000005368 0.000005589 20 6 -0.000039028 -0.000016147 -0.000028905 21 6 -0.000013954 0.000018915 0.000014130 22 6 -0.000008430 0.000015101 0.000010553 23 6 0.000000332 0.000007642 0.000014682 24 6 0.000002347 -0.000004137 -0.000014914 25 6 0.000001825 -0.000008375 0.000003993 26 6 -0.000003857 0.000002679 0.000001370 27 6 0.000001271 -0.000007758 -0.000003069 28 6 -0.000008975 0.000006054 0.000011781 29 6 0.000000796 -0.000002927 -0.000007359 30 6 0.000002744 0.000007961 0.000006977 31 6 0.000014667 -0.000002919 -0.000008894 32 1 -0.000001515 0.000001470 0.000003899 33 1 -0.000003118 0.000000407 -0.000002615 34 1 0.000003115 0.000004035 -0.000000979 35 1 0.000002297 -0.000003278 0.000000996 36 1 0.000002796 -0.000004395 -0.000004500 37 1 0.000000241 0.000000955 -0.000001088 38 1 -0.000002909 0.000000501 0.000001084 39 1 -0.000000792 0.000000747 -0.000000612 40 1 0.000000482 -0.000000674 0.000000696 41 1 0.000000839 -0.000002126 -0.000000519 42 1 -0.000001339 -0.000004677 -0.000002235 43 1 -0.000004454 -0.000002160 0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041954 RMS 0.000011001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032149 RMS 0.000006261 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= -6.51D-08 DEPred=-6.68D-08 R= 9.74D-01 Trust test= 9.74D-01 RLast= 5.20D-03 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00148 0.00502 0.00751 0.01046 0.01233 Eigenvalues --- 0.01313 0.01516 0.01563 0.01689 0.01793 Eigenvalues --- 0.01813 0.01843 0.01962 0.02021 0.02061 Eigenvalues --- 0.02065 0.02093 0.02123 0.02131 0.02143 Eigenvalues --- 0.02166 0.02166 0.02182 0.02197 0.02200 Eigenvalues --- 0.02225 0.02295 0.02317 0.02376 0.02415 Eigenvalues --- 0.02458 0.02503 0.02547 0.03495 0.05160 Eigenvalues --- 0.05516 0.05541 0.06196 0.06607 0.07716 Eigenvalues --- 0.07875 0.08453 0.09208 0.11963 0.12882 Eigenvalues --- 0.15762 0.15830 0.15914 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16011 0.16061 0.16095 Eigenvalues --- 0.16250 0.17128 0.20340 0.22037 0.22491 Eigenvalues --- 0.22936 0.23096 0.23370 0.23652 0.23730 Eigenvalues --- 0.23977 0.24050 0.24890 0.24934 0.24992 Eigenvalues --- 0.25064 0.25100 0.25616 0.25895 0.26704 Eigenvalues --- 0.27287 0.28884 0.31264 0.33294 0.34259 Eigenvalues --- 0.34400 0.34901 0.34940 0.35239 0.35285 Eigenvalues --- 0.35306 0.35375 0.35390 0.35545 0.35730 Eigenvalues --- 0.35840 0.35905 0.36257 0.36581 0.39073 Eigenvalues --- 0.40597 0.41115 0.41573 0.42214 0.42363 Eigenvalues --- 0.43205 0.44141 0.44469 0.45360 0.45652 Eigenvalues --- 0.46418 0.46585 0.46704 0.47252 0.48227 Eigenvalues --- 0.48875 0.49857 0.51507 0.52228 0.53502 Eigenvalues --- 0.53895 0.54444 0.55672 0.56553 0.57580 Eigenvalues --- 0.59962 0.67445 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.54892683D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35768 -0.28034 -0.07734 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052379 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 3.35891 0.00001 -0.00003 0.00003 -0.00000 3.35891 R2 3.18206 0.00001 0.00001 0.00003 0.00004 3.18210 R3 2.55217 -0.00000 0.00001 -0.00001 0.00001 2.55218 R4 2.60011 0.00003 -0.00002 0.00004 0.00002 2.60014 R5 1.82760 -0.00001 0.00002 -0.00001 0.00001 1.82761 R6 2.66596 0.00001 -0.00005 0.00001 -0.00005 2.66591 R7 2.56890 0.00000 -0.00001 -0.00000 -0.00001 2.56889 R8 2.49560 -0.00003 -0.00000 -0.00003 -0.00003 2.49557 R9 2.55403 -0.00001 -0.00000 -0.00001 -0.00002 2.55401 R10 2.49498 -0.00000 0.00000 0.00000 0.00000 2.49498 R11 2.54394 0.00001 0.00001 0.00001 0.00002 2.54396 R12 2.71906 -0.00001 -0.00001 -0.00002 -0.00003 2.71903 R13 2.53782 -0.00001 0.00001 -0.00002 -0.00002 2.53781 R14 2.52647 -0.00000 -0.00001 -0.00000 -0.00001 2.52645 R15 2.19762 0.00000 -0.00000 0.00000 -0.00000 2.19762 R16 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 0.00000 2.04018 R18 2.92932 -0.00002 0.00006 -0.00007 -0.00001 2.92930 R19 2.05537 -0.00001 0.00000 -0.00001 -0.00000 2.05536 R20 2.06438 -0.00000 0.00000 -0.00000 0.00000 2.06438 R21 2.94827 0.00002 0.00002 0.00006 0.00009 2.94835 R22 2.79018 0.00002 0.00001 0.00002 0.00003 2.79021 R23 2.64004 0.00001 -0.00000 0.00002 0.00002 2.64006 R24 2.63682 0.00000 -0.00002 -0.00001 -0.00004 2.63679 R25 2.62397 -0.00001 0.00000 -0.00001 -0.00001 2.62396 R26 2.04768 -0.00000 -0.00001 -0.00001 -0.00001 2.04766 R27 2.64141 0.00001 -0.00002 0.00002 -0.00000 2.64141 R28 2.61804 -0.00000 -0.00000 -0.00001 -0.00001 2.61803 R29 2.06108 -0.00000 -0.00000 -0.00001 -0.00001 2.06107 R30 2.58861 -0.00001 0.00002 -0.00001 0.00000 2.58862 R31 2.60964 0.00000 0.00000 0.00001 0.00001 2.60965 R32 2.04985 -0.00000 -0.00000 -0.00000 -0.00001 2.04984 R33 2.65716 -0.00001 0.00001 -0.00002 -0.00001 2.65715 R34 2.04536 -0.00000 -0.00000 -0.00000 -0.00001 2.04535 R35 2.77620 0.00001 0.00000 0.00001 0.00002 2.77622 R36 2.64929 0.00000 0.00001 -0.00000 0.00000 2.64930 R37 2.65105 0.00000 0.00000 0.00001 0.00001 2.65106 R38 2.62069 -0.00000 -0.00001 -0.00000 -0.00001 2.62068 R39 2.05017 -0.00000 0.00000 -0.00000 0.00000 2.05018 R40 2.64900 0.00000 -0.00000 0.00001 0.00001 2.64901 R41 2.05004 -0.00000 0.00000 -0.00000 0.00000 2.05004 R42 2.65069 0.00000 -0.00000 0.00000 -0.00000 2.65069 R43 2.70198 -0.00001 0.00001 -0.00001 -0.00001 2.70197 R44 2.61852 -0.00000 -0.00000 -0.00001 -0.00001 2.61852 R45 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05038 R46 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 A1 1.55086 -0.00001 0.00001 -0.00002 -0.00000 1.55086 A2 1.90278 0.00000 -0.00003 0.00003 -0.00000 1.90278 A3 1.78724 -0.00001 0.00000 -0.00000 0.00000 1.78724 A4 1.78478 -0.00002 0.00000 -0.00003 -0.00003 1.78475 A5 1.91693 0.00001 -0.00000 0.00002 0.00002 1.91695 A6 2.11054 -0.00001 0.00001 -0.00003 -0.00002 2.11052 A7 2.24788 0.00000 -0.00001 0.00002 0.00001 2.24789 A8 1.95515 0.00000 0.00001 -0.00001 0.00000 1.95515 A9 2.01091 0.00001 -0.00000 0.00002 0.00002 2.01093 A10 2.15095 -0.00000 0.00000 0.00001 0.00001 2.15096 A11 2.12128 -0.00001 -0.00000 -0.00002 -0.00002 2.12126 A12 1.92481 0.00000 -0.00000 -0.00001 -0.00001 1.92480 A13 2.21985 -0.00000 -0.00002 -0.00000 -0.00002 2.21983 A14 2.13852 0.00000 0.00002 0.00001 0.00003 2.13856 A15 1.92940 -0.00001 0.00002 -0.00004 -0.00002 1.92938 A16 1.88103 0.00000 0.00002 0.00000 0.00002 1.88104 A17 1.91699 0.00001 -0.00002 0.00002 -0.00000 1.91699 A18 1.92892 0.00000 -0.00005 0.00002 -0.00003 1.92889 A19 1.89010 -0.00000 0.00001 -0.00002 -0.00001 1.89009 A20 1.91760 0.00000 0.00001 0.00003 0.00004 1.91764 A21 1.82811 -0.00001 0.00001 -0.00003 -0.00002 1.82809 A22 1.95607 0.00001 -0.00005 0.00006 0.00001 1.95608 A23 1.95931 -0.00000 0.00003 0.00002 0.00005 1.95936 A24 1.90602 0.00001 -0.00007 0.00004 -0.00003 1.90598 A25 1.93829 0.00002 -0.00011 0.00012 0.00001 1.93830 A26 1.87631 -0.00001 0.00018 -0.00020 -0.00002 1.87629 A27 2.08503 -0.00001 -0.00007 0.00003 -0.00004 2.08500 A28 2.12779 0.00001 0.00003 -0.00003 0.00000 2.12780 A29 2.06567 -0.00001 0.00004 -0.00001 0.00003 2.06570 A30 2.07209 0.00000 -0.00003 0.00000 -0.00003 2.07206 A31 2.13390 -0.00000 -0.00004 0.00001 -0.00003 2.13387 A32 2.07557 -0.00000 0.00006 -0.00001 0.00005 2.07562 A33 2.06524 0.00000 0.00000 0.00001 0.00002 2.06526 A34 2.09053 -0.00000 -0.00003 -0.00001 -0.00004 2.09049 A35 2.12664 -0.00000 0.00002 -0.00000 0.00002 2.12666 A36 2.07784 -0.00000 -0.00002 0.00000 -0.00001 2.07782 A37 2.06173 -0.00000 0.00003 -0.00001 0.00002 2.06174 A38 2.14281 0.00000 -0.00001 0.00001 0.00000 2.14281 A39 2.07571 0.00000 0.00002 -0.00001 0.00002 2.07573 A40 2.04781 0.00001 0.00003 -0.00002 0.00002 2.04783 A41 2.08955 -0.00001 0.00000 -0.00001 -0.00001 2.08954 A42 2.14473 0.00001 -0.00003 0.00002 -0.00001 2.14472 A43 2.22102 -0.00002 -0.00002 -0.00003 -0.00006 2.22096 A44 2.04759 0.00000 0.00003 -0.00002 0.00001 2.04760 A45 2.01454 0.00001 -0.00000 0.00005 0.00005 2.01459 A46 1.96842 0.00000 -0.00001 0.00001 0.00000 1.96842 A47 2.19507 -0.00001 -0.00000 -0.00003 -0.00003 2.19504 A48 2.11821 0.00001 0.00001 0.00002 0.00003 2.11824 A49 1.95184 -0.00000 -0.00001 -0.00000 -0.00002 1.95182 A50 2.10179 -0.00000 -0.00001 0.00000 -0.00001 2.10178 A51 2.22945 0.00000 0.00003 0.00000 0.00003 2.22948 A52 1.99843 0.00000 -0.00000 0.00002 0.00001 1.99844 A53 2.09955 -0.00000 -0.00001 -0.00001 -0.00001 2.09954 A54 2.18513 -0.00000 0.00001 -0.00001 0.00000 2.18513 A55 2.12070 0.00001 0.00001 0.00002 0.00003 2.12073 A56 2.07901 -0.00000 0.00000 -0.00001 -0.00001 2.07900 A57 2.08347 -0.00000 -0.00001 -0.00001 -0.00002 2.08345 A58 2.10352 0.00000 0.00001 0.00000 0.00001 2.10354 A59 2.10816 0.00000 0.00001 0.00000 0.00001 2.10817 A60 2.07143 -0.00000 -0.00001 -0.00001 -0.00002 2.07141 A61 2.08756 0.00000 0.00000 0.00000 0.00001 2.08757 A62 2.10134 0.00000 0.00000 0.00000 0.00001 2.10134 A63 2.09428 -0.00000 -0.00001 -0.00001 -0.00001 2.09427 A64 2.10053 -0.00000 -0.00001 -0.00001 -0.00002 2.10051 A65 2.09071 0.00000 0.00000 0.00000 0.00001 2.09072 A66 2.09195 0.00000 0.00000 0.00001 0.00001 2.09196 A67 2.08666 0.00000 0.00001 0.00001 0.00001 2.08668 A68 2.09375 -0.00000 -0.00000 -0.00001 -0.00001 2.09374 A69 2.10277 -0.00000 -0.00000 0.00000 -0.00000 2.10276 A70 2.10461 0.00000 0.00000 0.00000 0.00001 2.10462 A71 2.07946 -0.00000 -0.00000 -0.00001 -0.00002 2.07944 A72 2.09911 0.00000 0.00000 0.00001 0.00001 2.09912 A73 3.14182 -0.00000 -0.00000 0.00001 0.00000 3.14183 A74 3.14166 -0.00001 -0.00002 -0.00005 -0.00008 3.14158 D1 -0.00830 0.00000 -0.00002 0.00004 0.00002 -0.00828 D2 3.07501 0.00000 -0.00006 0.00001 -0.00005 3.07496 D3 0.00132 -0.00000 0.00002 -0.00003 -0.00002 0.00131 D4 3.12790 0.00000 0.00008 0.00001 0.00009 3.12799 D5 -2.88340 -0.00000 -0.00061 -0.00018 -0.00079 -2.88419 D6 -0.81900 0.00000 -0.00072 -0.00012 -0.00083 -0.81983 D7 1.29480 -0.00001 -0.00050 -0.00032 -0.00082 1.29398 D8 0.00357 -0.00002 0.00007 -0.00030 -0.00022 0.00335 D9 3.13561 0.00000 -0.00000 -0.00000 -0.00000 3.13560 D10 -0.01090 0.00001 -0.00005 0.00021 0.00016 -0.01074 D11 3.13050 0.00000 -0.00002 0.00005 0.00003 3.13053 D12 -0.01163 -0.00001 0.00003 -0.00011 -0.00008 -0.01170 D13 -3.03022 -0.00001 0.00005 -0.00025 -0.00020 -3.03042 D14 0.00497 0.00002 -0.00007 0.00025 0.00019 0.00516 D15 -3.12724 -0.00000 0.00001 -0.00004 -0.00002 -3.12727 D16 0.01494 -0.00000 0.00001 -0.00007 -0.00005 0.01488 D17 -3.12648 0.00000 -0.00001 0.00008 0.00007 -3.12641 D18 3.02109 -0.00000 -0.00001 0.00009 0.00008 3.02116 D19 -0.12033 0.00001 -0.00004 0.00024 0.00020 -0.12013 D20 1.75511 0.00000 -0.00009 0.00008 -0.00001 1.75510 D21 -0.35465 0.00000 -0.00006 0.00008 0.00002 -0.35463 D22 -2.44338 -0.00000 -0.00008 0.00004 -0.00004 -2.44342 D23 -1.23786 -0.00000 -0.00006 -0.00009 -0.00015 -1.23801 D24 2.93556 0.00000 -0.00003 -0.00009 -0.00012 2.93544 D25 0.84683 -0.00000 -0.00005 -0.00014 -0.00018 0.84665 D26 0.01321 0.00000 0.00002 -0.00004 -0.00002 0.01319 D27 -3.07300 0.00000 0.00005 -0.00001 0.00005 -3.07295 D28 -0.01241 -0.00000 -0.00000 0.00001 0.00001 -0.01240 D29 -3.14082 -0.00000 -0.00006 0.00001 -0.00005 -3.14087 D30 1.20741 0.00000 -0.00009 0.00002 -0.00007 1.20734 D31 -0.89066 -0.00000 -0.00000 -0.00005 -0.00005 -0.89072 D32 -2.95690 0.00000 -0.00011 0.00010 -0.00002 -2.95691 D33 -2.99475 0.00000 -0.00009 0.00001 -0.00008 -2.99482 D34 1.19036 -0.00000 0.00000 -0.00006 -0.00006 1.19030 D35 -0.87587 0.00000 -0.00011 0.00009 -0.00002 -0.87589 D36 -0.89344 0.00000 -0.00009 0.00004 -0.00005 -0.89349 D37 -2.99152 -0.00000 -0.00000 -0.00003 -0.00003 -2.99155 D38 1.22544 0.00000 -0.00011 0.00012 0.00001 1.22544 D39 -0.08572 0.00000 -0.00017 0.00021 0.00004 -0.08567 D40 -3.12169 0.00000 -0.00014 0.00029 0.00015 -3.12155 D41 1.93188 -0.00001 -0.00023 0.00023 0.00001 1.93189 D42 -1.10410 -0.00000 -0.00020 0.00031 0.00011 -1.10399 D43 -2.24672 0.00001 -0.00029 0.00028 -0.00001 -2.24673 D44 1.00049 0.00001 -0.00027 0.00036 0.00009 1.00058 D45 0.14656 -0.00000 0.00048 -0.00030 0.00018 0.14674 D46 -3.00445 -0.00000 0.00032 -0.00013 0.00019 -3.00426 D47 -1.89351 0.00000 0.00052 -0.00035 0.00017 -1.89335 D48 1.23867 0.00000 0.00036 -0.00018 0.00018 1.23884 D49 2.30558 -0.00001 0.00056 -0.00035 0.00021 2.30579 D50 -0.84542 -0.00000 0.00040 -0.00018 0.00022 -0.84520 D51 -3.06600 0.00000 0.00005 0.00007 0.00012 -3.06588 D52 0.01358 -0.00000 0.00005 -0.00001 0.00004 0.01362 D53 -0.02627 0.00000 0.00003 -0.00000 0.00003 -0.02624 D54 3.05331 -0.00000 0.00003 -0.00008 -0.00006 3.05325 D55 0.01760 0.00000 -0.00011 0.00000 -0.00011 0.01749 D56 3.10885 -0.00000 -0.00010 -0.00016 -0.00026 3.10859 D57 -3.01951 0.00000 -0.00008 0.00008 -0.00001 -3.01951 D58 0.07175 -0.00000 -0.00008 -0.00008 -0.00016 0.07159 D59 3.13621 0.00000 0.00001 0.00002 0.00003 3.13623 D60 -0.04803 0.00000 0.00005 0.00005 0.00010 -0.04793 D61 0.05452 0.00000 0.00002 0.00009 0.00011 0.05464 D62 -3.12971 0.00000 0.00006 0.00012 0.00018 -3.12953 D63 -3.10511 -0.00000 -0.00005 0.00003 -0.00003 -3.10514 D64 0.07863 -0.00000 -0.00009 0.00000 -0.00009 0.07854 D65 0.07973 -0.00000 -0.00010 -0.00000 -0.00010 0.07963 D66 -3.01971 -0.00000 -0.00013 -0.00003 -0.00016 -3.01987 D67 -0.03488 -0.00000 0.00005 -0.00008 -0.00003 -0.03491 D68 3.06251 -0.00000 0.00009 -0.00006 0.00004 3.06254 D69 3.04954 -0.00000 0.00004 -0.00004 0.00001 3.04955 D70 -0.04056 0.00000 0.00003 0.00013 0.00016 -0.04039 D71 0.06155 0.00000 -0.00015 0.00025 0.00010 0.06165 D72 3.14020 0.00000 -0.00019 0.00022 0.00003 3.14023 D73 -3.07079 0.00000 0.00001 0.00009 0.00009 -3.07069 D74 0.00787 0.00000 -0.00003 0.00006 0.00002 0.00789 D75 0.00598 0.00000 -0.00001 0.00002 0.00001 0.00599 D76 3.13364 0.00000 0.00004 0.00002 0.00007 3.13370 D77 -3.11924 -0.00000 -0.00008 -0.00002 -0.00011 -3.11935 D78 0.00842 -0.00000 -0.00003 -0.00002 -0.00005 0.00837 D79 -2.98397 -0.00001 -0.00069 -0.00032 -0.00101 -2.98497 D80 0.15465 -0.00001 -0.00069 -0.00031 -0.00100 0.15365 D81 0.17231 -0.00001 -0.00075 -0.00032 -0.00107 0.17124 D82 -2.97226 -0.00001 -0.00075 -0.00031 -0.00106 -2.97332 D83 -3.14025 -0.00000 -0.00002 0.00001 -0.00001 -3.14027 D84 0.01388 -0.00000 -0.00007 -0.00002 -0.00009 0.01380 D85 0.00432 -0.00000 -0.00002 -0.00000 -0.00002 0.00430 D86 -3.12473 -0.00000 -0.00007 -0.00003 -0.00010 -3.12482 D87 3.14032 0.00000 0.00002 -0.00001 0.00002 3.14034 D88 0.00104 -0.00000 0.00000 -0.00001 -0.00001 0.00103 D89 -0.00419 0.00000 0.00002 0.00000 0.00003 -0.00416 D90 3.13972 0.00000 -0.00000 -0.00000 -0.00000 3.13972 D91 -0.00153 -0.00000 0.00000 -0.00000 0.00000 -0.00153 D92 -3.13899 -0.00000 -0.00001 -0.00001 -0.00002 -3.13900 D93 3.12778 0.00000 0.00005 0.00002 0.00007 3.12785 D94 -0.00968 0.00000 0.00004 0.00002 0.00006 -0.00962 D95 -0.00145 0.00000 0.00001 0.00001 0.00002 -0.00143 D96 -3.14122 0.00000 0.00001 -0.00000 0.00001 -3.14121 D97 3.13602 0.00000 0.00002 0.00001 0.00003 3.13606 D98 -0.00374 0.00000 0.00003 0.00000 0.00003 -0.00372 D99 0.00159 -0.00000 -0.00001 -0.00000 -0.00002 0.00157 D100 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D101 3.14136 -0.00000 -0.00001 0.00000 -0.00001 3.14135 D102 -0.00200 -0.00000 -0.00000 0.00001 0.00001 -0.00199 D103 0.00125 0.00000 -0.00001 -0.00000 -0.00001 0.00125 D104 3.14050 0.00000 0.00002 0.00000 0.00002 3.14052 D105 -3.13857 -0.00000 -0.00002 -0.00001 -0.00002 -3.13859 D106 0.00068 -0.00000 0.00001 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002821 0.000006 NO RMS Displacement 0.000524 0.000004 NO Predicted change in Energy=-3.262421D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172292 5.337529 7.759578 2 9 0 -0.061776 7.412161 1.229597 3 9 0 2.950283 10.138463 4.859408 4 8 0 2.656891 5.910156 5.074027 5 1 0 1.707969 5.735328 5.008254 6 7 0 4.860687 6.184177 1.581900 7 7 0 4.828113 8.202084 2.605374 8 7 0 4.671503 7.207482 3.506962 9 7 0 1.850102 7.718816 8.778010 10 7 0 -0.031977 9.143821 16.000697 11 6 0 4.940658 7.536649 1.470610 12 6 0 4.682463 6.016437 2.879622 13 6 0 4.373949 7.498160 4.884373 14 6 0 2.862466 7.302713 5.167379 15 6 0 2.035271 8.090099 4.104367 16 6 0 1.299094 7.386755 3.147746 17 6 0 0.642399 8.100369 2.153991 18 6 0 0.652644 9.497691 2.120052 19 6 0 1.414964 10.187596 3.048618 20 6 0 2.103106 9.479732 3.998272 21 6 0 2.498465 7.834083 6.496004 22 6 0 2.161539 7.109656 7.622396 23 6 0 1.766423 5.494666 9.386256 24 6 0 1.637109 6.842592 9.765065 25 6 0 1.282566 7.313791 11.110635 26 6 0 1.235108 6.438388 12.204652 27 6 0 0.896370 6.904977 13.465912 28 6 0 0.601371 8.263544 13.645628 29 6 0 0.649200 9.149009 12.558802 30 6 0 0.988679 8.672002 11.302909 31 6 0 0.252120 8.748852 14.944432 32 1 0 5.094193 8.045971 0.528946 33 1 0 4.558696 5.081926 3.405875 34 1 0 1.269618 6.303889 3.121890 35 1 0 0.023859 9.998777 1.383094 36 1 0 2.499168 8.911886 6.618377 37 1 0 1.623159 4.616614 10.002687 38 1 0 1.473162 5.386695 12.085096 39 1 0 0.862608 6.226234 14.311507 40 1 0 0.419517 10.199304 12.705016 41 1 0 1.028234 9.346276 10.454265 42 1 0 4.668003 8.527331 5.077572 43 1 0 4.934731 6.823318 5.535145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206650 0.000000 3 F 5.662616 5.448003 0.000000 4 O 2.788355 4.942348 4.243904 0.000000 5 H 2.818444 4.496889 4.577455 0.967131 0.000000 6 N 6.790286 5.085539 5.479788 4.138449 4.677713 7 N 6.467216 5.140792 3.515178 4.007666 4.646936 8 N 5.275179 5.256635 3.658190 2.863112 3.633682 9 N 2.609892 7.792807 4.735032 4.200197 4.262099 10 N 9.341451 14.872288 11.576334 11.708063 11.639547 11 C 7.214645 5.009783 4.713277 4.565708 5.119566 12 C 5.529543 5.213293 4.889897 2.988252 3.668475 13 C 4.216921 5.748081 2.999774 2.346490 3.198496 14 C 3.325324 4.906047 2.853776 1.410741 1.953172 15 C 4.577771 3.622362 2.367092 2.465523 2.543440 16 C 5.121601 2.352000 3.637046 2.781100 2.521087 17 C 6.434009 1.350554 4.098711 4.169151 3.856900 18 C 7.170811 2.377550 3.632327 5.060966 4.859094 19 C 6.803664 3.632167 2.374569 4.892970 4.873265 20 C 5.595539 4.077637 1.375932 3.769058 3.898302 21 C 2.817054 5.870936 2.862298 2.397627 2.691293 22 C 1.777461 6.775139 4.174912 2.859783 2.988017 23 C 1.683895 8.576140 6.592323 4.422769 4.385002 24 C 2.563906 8.721515 6.054144 4.890321 4.884497 25 C 3.990840 9.972555 7.059595 6.348197 6.317561 26 C 4.674279 11.094232 8.401487 7.290152 7.246105 27 C 6.053687 12.284245 9.420504 8.632083 8.576641 28 C 6.758324 12.462842 9.286031 9.123374 9.067562 29 C 6.315041 11.483597 8.096584 8.398980 8.353741 30 C 5.007479 10.205992 6.893265 7.014962 6.983131 31 C 8.182072 13.783394 10.531800 10.548271 10.484677 32 H 8.255616 5.241816 5.265717 5.582106 6.072049 33 H 4.971417 5.613817 5.501665 2.661871 3.334846 34 H 4.822533 2.565472 4.532942 2.427012 2.018361 35 H 8.185508 2.592581 4.546232 6.105134 5.844228 36 H 3.766326 6.151955 2.191339 3.379390 3.648152 37 H 2.419257 9.360619 7.661944 5.199380 5.118894 38 H 4.381930 11.149010 8.773355 7.129539 7.089315 39 H 6.740389 13.168040 10.440599 9.415434 9.354472 40 H 7.153071 11.818843 8.243910 9.035189 8.990403 41 H 4.963895 9.488067 5.968606 6.588354 6.569629 42 H 4.857629 6.198493 2.365143 3.300635 4.069630 43 H 3.845353 6.621899 3.922351 2.497008 3.445770 6 7 8 9 10 6 N 0.000000 7 N 2.262855 0.000000 8 N 2.188335 1.351526 0.000000 9 N 7.950015 6.870482 6.000476 0.000000 10 N 15.511266 14.280827 13.489461 7.598689 0.000000 11 C 1.359397 1.320288 2.080271 7.936171 15.441294 12 C 1.320599 2.207596 1.346203 6.761016 14.288775 13 C 3.587449 2.428087 1.438851 4.645310 12.070338 14 C 4.254371 3.352090 2.457370 3.772887 11.363462 15 C 4.240089 3.171669 2.843523 4.692023 12.120501 16 C 4.072225 3.662363 3.396221 5.666899 13.040605 17 C 4.668301 4.211210 4.342978 6.744016 13.902333 18 C 5.382993 4.398712 4.829058 6.994762 13.902023 19 C 5.481937 3.973450 4.438041 6.253810 13.074382 20 C 4.929888 3.316355 3.464270 5.100071 12.195476 21 C 5.696552 4.549691 3.748212 2.375123 9.922588 22 C 6.680532 5.785717 4.821440 1.342949 8.896363 23 C 8.423650 7.917350 6.777856 2.307339 7.765399 24 C 8.819816 7.955621 6.964520 1.336942 6.853073 25 C 10.240888 9.257399 8.325385 2.434601 5.384212 26 C 11.227302 10.400310 9.383503 3.709393 4.830614 27 C 12.548511 11.622925 10.654756 4.852666 3.507048 28 C 12.961446 11.821859 10.976055 5.054678 2.592753 29 C 12.125149 10.836545 10.093773 4.216872 3.508657 30 C 10.755452 9.518886 8.745558 2.832971 4.830483 31 C 14.365713 13.171599 12.358094 6.452851 1.162931 32 H 2.151630 2.099220 3.122549 8.870074 16.335789 33 H 2.152451 3.232457 2.130947 6.568828 14.007242 34 H 3.909179 4.066057 3.540845 5.859238 13.252285 35 H 6.163247 5.272848 5.822606 7.950985 14.642691 36 H 6.195424 4.693825 4.159920 2.551218 9.720516 37 H 9.156883 8.823127 7.628856 3.342902 7.694882 38 H 11.064739 10.442569 9.334294 4.064197 5.631463 39 H 13.342762 12.516500 11.498205 5.815715 3.487974 40 H 12.632061 11.199436 10.565726 4.860120 3.489900 41 H 10.168846 8.795075 8.130982 2.476676 5.650482 42 H 4.212745 2.498636 2.051543 4.720964 11.907331 43 H 4.005263 3.239741 2.080960 4.564321 11.814428 11 12 13 14 15 11 C 0.000000 12 C 2.088785 0.000000 13 C 3.460696 2.511913 0.000000 14 C 4.247319 3.193858 1.550121 0.000000 15 C 3.960335 3.578784 2.535392 1.560200 0.000000 16 C 4.012013 3.660171 3.533131 2.555409 1.397059 17 C 4.388601 4.603415 4.662843 3.826939 2.396699 18 C 4.759677 5.379174 5.048534 4.357459 2.798299 19 C 4.684885 5.301290 4.399847 3.860954 2.428761 20 C 4.268061 4.460815 3.141421 2.585122 1.395327 21 C 5.595298 4.599120 2.495524 1.476514 2.449494 22 C 6.763897 5.481249 3.541534 2.560405 3.654277 23 C 8.769431 7.149253 5.574956 4.719032 5.891257 24 C 8.955062 7.574037 5.633935 4.780369 5.810191 25 C 10.313166 8.999556 6.953919 6.149674 7.089219 26 C 11.408635 9.950803 8.035044 7.274514 8.305603 27 C 12.674485 11.278012 9.278375 8.537527 9.504744 28 C 12.945612 11.730801 9.569627 8.827030 9.649965 29 C 11.998514 10.943800 8.688839 7.933504 8.632495 30 C 10.657451 9.573287 7.350889 6.559783 7.297464 31 C 14.317671 13.139774 10.943423 10.222327 11.005480 32 H 1.081533 3.132763 4.448437 5.200779 4.705590 33 H 3.149097 1.079617 2.838710 3.303330 3.988066 34 H 4.209865 3.433487 3.764240 2.778280 2.177621 35 H 5.499514 6.308821 6.118441 5.444931 3.885120 36 H 5.861029 5.208521 2.918937 2.197002 2.685290 37 H 9.608785 7.877621 6.485931 5.668440 6.857487 38 H 11.371594 9.769184 8.045078 7.311368 8.444905 39 H 13.536481 12.055012 10.139930 9.421959 10.441976 40 H 12.399288 11.498150 9.170397 8.436481 9.001699 41 H 9.964330 9.045244 6.755224 5.957493 6.550826 42 H 3.750462 3.337032 1.087651 2.183511 2.840700 43 H 4.126660 2.786844 1.092425 2.158553 3.472567 16 17 18 19 20 16 C 0.000000 17 C 1.388540 0.000000 18 C 2.435180 1.397772 0.000000 19 C 2.804989 2.398694 1.385400 0.000000 20 C 2.397995 2.727211 2.373156 1.369837 0.000000 21 C 3.584609 4.729584 5.032256 4.312478 3.017140 22 C 4.565423 5.761315 6.185084 5.563320 4.330699 23 C 6.535855 7.769091 8.370330 7.893844 6.710029 24 C 6.648254 7.778168 8.152603 7.506601 6.358267 25 C 7.963241 9.013878 9.273446 8.559930 7.479993 26 C 9.106648 10.204376 10.554514 9.895548 8.794764 27 C 10.337256 11.377743 11.640881 10.934557 9.885433 28 C 10.557514 11.492869 11.591577 10.800951 9.838994 29 C 9.596660 10.457523 10.444572 9.597326 8.689413 30 C 8.261652 9.173297 9.226025 8.403098 7.433175 31 C 11.921126 12.812815 12.852466 12.038795 11.125590 32 H 4.657838 4.739430 4.936240 4.946921 4.799843 33 H 4.000485 5.100549 6.034034 6.006543 5.071643 34 H 1.083576 2.134847 3.403632 3.887117 3.398342 35 H 3.400423 2.140286 1.090672 2.178256 3.381099 36 H 3.976365 4.902744 4.897728 3.942856 2.710030 37 H 7.400603 8.642944 9.322164 8.912814 7.741658 38 H 9.160064 10.328652 10.810904 10.232790 9.085511 39 H 11.232404 12.303092 12.624504 11.951994 10.885169 40 H 10.001275 10.760081 10.610753 9.707578 8.897171 41 H 7.569565 8.402125 8.344046 7.463309 6.546221 42 H 4.046565 4.993507 5.080514 4.177965 2.941199 43 H 4.385771 5.611343 6.095194 5.467169 4.175717 21 22 23 24 25 21 C 0.000000 22 C 1.380968 0.000000 23 C 3.789765 2.423946 0.000000 24 C 3.523031 2.222022 1.406103 0.000000 25 C 4.800410 3.603065 2.552806 1.469111 0.000000 26 C 6.011048 4.722917 3.019315 2.505309 1.401947 27 C 7.211766 5.982410 4.403359 3.774766 2.421489 28 C 7.409489 6.328105 5.212129 4.260355 2.791460 29 C 6.473510 5.551057 4.966635 3.755062 2.422058 30 C 5.107631 4.166857 3.791294 2.476321 1.402881 31 C 8.789699 7.742419 6.616355 5.690155 4.221281 32 H 6.510644 7.732669 9.799753 9.935061 11.271057 33 H 4.622534 5.257100 6.613025 7.216295 8.664732 34 H 3.903358 4.658255 6.335924 6.675105 8.052336 35 H 6.078768 7.200388 9.347414 9.100632 10.169491 36 H 1.084728 2.090474 4.458191 3.863518 4.920814 37 H 4.838915 3.488681 1.082352 2.238669 2.935697 38 H 6.186995 4.833028 2.716873 2.743914 2.167857 39 H 8.145140 6.871089 5.060649 4.652944 3.406571 40 H 6.961905 6.197870 5.912863 4.625295 3.407798 41 H 4.485102 3.782371 4.064538 2.667238 2.150930 42 H 2.683176 3.842953 6.015063 5.830716 7.023653 43 H 2.807185 3.482700 5.160867 5.363479 6.683185 26 27 28 29 30 26 C 0.000000 27 C 1.386804 0.000000 28 C 2.410235 1.401794 0.000000 29 C 2.795742 2.433027 1.402685 0.000000 30 C 2.421343 2.794545 2.409394 1.385659 0.000000 31 C 3.716302 2.449684 1.429822 2.451332 3.716062 32 H 12.401571 13.648761 13.866512 12.872144 11.546663 33 H 9.502879 10.860041 11.429596 10.751809 9.380661 34 H 9.083824 10.368193 10.725478 9.875978 8.521500 35 H 11.456422 12.503094 12.398157 11.225400 10.054548 36 H 6.238791 7.313370 7.307821 6.226336 4.927876 37 H 2.884110 4.214114 5.255014 5.293857 4.305730 38 H 1.084906 2.131789 3.386967 3.880505 3.411713 39 H 2.150024 1.084833 2.159230 3.414694 3.879348 40 H 3.880727 3.414519 2.159858 1.085013 2.150000 41 H 3.400362 3.879091 3.396957 2.147477 1.084622 42 H 8.181914 9.339245 9.487817 8.515049 7.232784 43 H 7.636603 8.900118 9.307642 8.550226 7.228835 31 32 33 34 35 31 C 0.000000 32 H 15.223204 0.000000 33 H 12.850340 4.165218 0.000000 34 H 12.115512 4.938176 3.520210 0.000000 35 H 13.620730 5.500119 6.987977 4.269370 0.000000 36 H 8.625485 6.675712 5.406517 4.531982 5.892086 37 H 6.586044 10.656469 7.235456 7.093466 10.287022 38 H 4.579393 12.398719 9.216414 9.012311 11.743280 39 H 2.671496 14.531922 11.571660 11.197286 13.493682 40 H 2.673353 13.219157 11.392734 10.379462 11.330608 41 H 4.595744 10.804387 8.962625 7.942173 9.149900 42 H 10.812216 4.593838 3.831101 4.507483 6.114114 43 H 10.684999 5.155806 2.776264 4.418898 7.172149 36 37 38 39 40 36 H 0.000000 37 H 5.538078 0.000000 38 H 6.585187 2.225298 0.000000 39 H 8.311156 4.662107 2.456523 0.000000 40 H 6.559693 6.318050 4.965448 4.308414 0.000000 41 H 4.131148 4.788273 4.305329 4.963911 2.482755 42 H 2.688086 6.987241 8.317211 10.248982 8.889490 43 H 3.386366 5.982891 7.546404 9.693463 9.120936 41 42 43 41 H 0.000000 42 H 6.544266 0.000000 43 H 6.769326 1.784426 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402737 0.0577860 0.0549294 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1658217191 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1210417486 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-92500.chk" B after Tr= 0.000794 -0.000379 0.000158 Rot= 1.000000 0.000006 -0.000003 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3292 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3225 373. Error on total polarization charges = 0.01000 SCF Done: E(RAPFD) = -1753.59117421 A.U. after 7 cycles NFock= 7 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 -0.000000648 -0.000017089 0.000002189 2 9 0.000000194 0.000000931 0.000002987 3 9 0.000013268 0.000017151 0.000014140 4 8 -0.000013405 -0.000019422 -0.000002172 5 1 0.000011231 0.000000231 -0.000004006 6 7 0.000001474 -0.000005008 0.000002863 7 7 -0.000000956 0.000000505 0.000002468 8 7 -0.000009755 -0.000001123 -0.000002008 9 7 -0.000004120 -0.000004158 -0.000014353 10 7 -0.000004654 0.000000971 0.000005690 11 6 0.000002838 -0.000000762 0.000001607 12 6 0.000003259 0.000001741 -0.000011048 13 6 -0.000000914 -0.000004745 0.000001614 14 6 0.000033143 0.000024181 -0.000007034 15 6 -0.000003562 -0.000009999 0.000013940 16 6 -0.000002456 0.000012291 -0.000001272 17 6 -0.000000292 -0.000017787 -0.000008809 18 6 0.000003207 0.000017955 0.000004636 19 6 0.000011963 -0.000004924 0.000012790 20 6 -0.000028462 -0.000002036 -0.000032576 21 6 -0.000012008 0.000006342 0.000004820 22 6 -0.000003657 0.000018981 0.000007965 23 6 0.000005654 0.000008673 0.000000689 24 6 -0.000002885 -0.000008827 0.000002215 25 6 0.000001056 -0.000004120 0.000003817 26 6 -0.000001973 -0.000001586 -0.000003449 27 6 -0.000000228 -0.000004181 0.000003565 28 6 -0.000005198 0.000001956 0.000007725 29 6 -0.000000556 0.000003060 -0.000004133 30 6 0.000003980 0.000003354 0.000004091 31 6 0.000009748 -0.000004261 -0.000011133 32 1 -0.000000624 0.000000339 0.000001655 33 1 -0.000002091 0.000003409 0.000000445 34 1 -0.000000731 0.000000106 0.000002639 35 1 -0.000000731 -0.000003313 0.000000967 36 1 0.000002806 -0.000002321 -0.000002714 37 1 0.000000156 0.000000079 -0.000001044 38 1 -0.000003623 0.000001352 0.000002084 39 1 -0.000000503 0.000000284 -0.000001852 40 1 0.000000938 -0.000001611 -0.000000210 41 1 -0.000000038 -0.000001056 0.000000681 42 1 0.000002104 -0.000006163 -0.000001799 43 1 -0.000002950 0.000000600 0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033143 RMS 0.000008313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024699 RMS 0.000004666 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= -4.21D-08 DEPred=-3.26D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.69D-03 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00131 0.00505 0.00601 0.01031 0.01259 Eigenvalues --- 0.01398 0.01484 0.01566 0.01669 0.01793 Eigenvalues --- 0.01814 0.01843 0.01964 0.02021 0.02061 Eigenvalues --- 0.02062 0.02114 0.02123 0.02131 0.02164 Eigenvalues --- 0.02166 0.02178 0.02182 0.02198 0.02200 Eigenvalues --- 0.02242 0.02296 0.02347 0.02396 0.02453 Eigenvalues --- 0.02501 0.02522 0.02555 0.03490 0.05401 Eigenvalues --- 0.05520 0.05796 0.06230 0.06781 0.07518 Eigenvalues --- 0.07889 0.08452 0.09250 0.11982 0.12934 Eigenvalues --- 0.15686 0.15775 0.15944 0.16000 0.16002 Eigenvalues --- 0.16004 0.16008 0.16019 0.16065 0.16107 Eigenvalues --- 0.16287 0.16741 0.20012 0.22048 0.22563 Eigenvalues --- 0.22888 0.23047 0.23671 0.23771 0.23965 Eigenvalues --- 0.24002 0.24298 0.24851 0.24989 0.25054 Eigenvalues --- 0.25094 0.25130 0.25630 0.25895 0.26892 Eigenvalues --- 0.27089 0.28932 0.32412 0.33559 0.34357 Eigenvalues --- 0.34434 0.34906 0.35032 0.35245 0.35283 Eigenvalues --- 0.35306 0.35380 0.35416 0.35575 0.35730 Eigenvalues --- 0.35876 0.36016 0.36209 0.36928 0.38975 Eigenvalues --- 0.40603 0.41098 0.41583 0.42322 0.42613 Eigenvalues --- 0.43293 0.44468 0.45098 0.45403 0.45884 Eigenvalues --- 0.46439 0.46563 0.46971 0.47308 0.48192 Eigenvalues --- 0.48941 0.50040 0.51619 0.52183 0.53273 Eigenvalues --- 0.54016 0.54249 0.55772 0.56158 0.58014 Eigenvalues --- 0.60293 0.67598 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.18672324D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.02495 -0.92541 -0.09954 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077109 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00001 -0.00001 0.00004 0.00003 3.35895 R2 3.18210 0.00000 0.00004 -0.00001 0.00003 3.18213 R3 2.55218 -0.00000 0.00001 -0.00001 -0.00000 2.55218 R4 2.60014 0.00002 0.00002 0.00003 0.00005 2.60018 R5 1.82761 -0.00001 0.00002 -0.00001 0.00001 1.82762 R6 2.66591 0.00002 -0.00006 0.00005 -0.00001 2.66590 R7 2.56889 0.00000 -0.00001 0.00000 -0.00001 2.56888 R8 2.49557 -0.00001 -0.00003 0.00000 -0.00003 2.49554 R9 2.55401 -0.00000 -0.00002 -0.00000 -0.00002 2.55400 R10 2.49498 0.00000 0.00000 0.00000 0.00001 2.49499 R11 2.54396 0.00000 0.00002 -0.00000 0.00002 2.54397 R12 2.71903 0.00000 -0.00003 0.00002 -0.00001 2.71902 R13 2.53781 -0.00001 -0.00002 -0.00001 -0.00003 2.53778 R14 2.52645 0.00001 -0.00001 0.00001 -0.00000 2.52645 R15 2.19762 0.00001 -0.00000 0.00000 0.00000 2.19762 R16 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00001 -0.00000 2.04018 R18 2.92930 -0.00001 -0.00000 -0.00001 -0.00001 2.92929 R19 2.05536 -0.00001 -0.00000 -0.00001 -0.00001 2.05536 R20 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R21 2.94835 0.00000 0.00009 -0.00003 0.00007 2.94842 R22 2.79021 0.00001 0.00004 0.00001 0.00004 2.79025 R23 2.64006 -0.00000 0.00002 -0.00001 0.00001 2.64007 R24 2.63679 0.00001 -0.00004 0.00002 -0.00002 2.63677 R25 2.62396 -0.00000 -0.00001 -0.00000 -0.00001 2.62395 R26 2.04766 0.00000 -0.00002 0.00001 -0.00001 2.04765 R27 2.64141 0.00001 -0.00001 0.00002 0.00002 2.64142 R28 2.61803 -0.00000 -0.00001 -0.00000 -0.00001 2.61801 R29 2.06107 -0.00000 -0.00001 0.00000 -0.00001 2.06107 R30 2.58862 -0.00002 0.00001 -0.00002 -0.00001 2.58860 R31 2.60965 0.00001 0.00001 0.00000 0.00002 2.60967 R32 2.04984 -0.00000 -0.00001 0.00000 -0.00001 2.04983 R33 2.65715 -0.00001 -0.00001 -0.00000 -0.00002 2.65713 R34 2.04535 -0.00000 -0.00001 -0.00000 -0.00001 2.04534 R35 2.77622 0.00001 0.00002 0.00001 0.00003 2.77624 R36 2.64930 0.00000 0.00000 0.00000 0.00001 2.64930 R37 2.65106 0.00000 0.00001 0.00001 0.00002 2.65108 R38 2.62068 0.00000 -0.00001 0.00000 -0.00001 2.62067 R39 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R40 2.64901 0.00000 0.00001 0.00000 0.00001 2.64901 R41 2.05004 -0.00000 0.00000 -0.00000 0.00000 2.05004 R42 2.65069 0.00000 -0.00000 0.00000 0.00000 2.65069 R43 2.70197 -0.00001 -0.00000 -0.00001 -0.00001 2.70196 R44 2.61852 -0.00000 -0.00001 -0.00000 -0.00001 2.61850 R45 2.05038 -0.00000 0.00000 -0.00000 0.00000 2.05038 R46 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 A1 1.55086 -0.00000 -0.00000 -0.00001 -0.00001 1.55085 A2 1.90278 0.00000 -0.00001 0.00003 0.00002 1.90280 A3 1.78724 -0.00000 0.00000 -0.00002 -0.00002 1.78723 A4 1.78475 -0.00000 -0.00003 0.00001 -0.00002 1.78473 A5 1.91695 -0.00000 0.00002 -0.00002 0.00000 1.91695 A6 2.11052 -0.00000 -0.00002 0.00000 -0.00001 2.11050 A7 2.24789 0.00000 0.00001 0.00003 0.00004 2.24792 A8 1.95515 0.00000 0.00001 0.00001 0.00002 1.95517 A9 2.01093 0.00000 0.00002 0.00000 0.00002 2.01096 A10 2.15096 -0.00000 0.00001 -0.00001 0.00000 2.15096 A11 2.12126 -0.00000 -0.00003 0.00000 -0.00003 2.12123 A12 1.92480 0.00000 -0.00001 0.00002 0.00001 1.92481 A13 2.21983 0.00000 -0.00002 0.00001 -0.00002 2.21981 A14 2.13856 -0.00000 0.00004 -0.00003 0.00001 2.13857 A15 1.92938 0.00000 -0.00001 0.00002 0.00001 1.92939 A16 1.88104 -0.00000 0.00002 -0.00001 0.00001 1.88106 A17 1.91699 0.00000 -0.00001 0.00000 -0.00000 1.91699 A18 1.92889 0.00000 -0.00004 0.00003 -0.00000 1.92889 A19 1.89009 -0.00000 -0.00001 -0.00002 -0.00003 1.89005 A20 1.91764 -0.00000 0.00005 -0.00002 0.00002 1.91766 A21 1.82809 -0.00001 -0.00002 -0.00002 -0.00003 1.82806 A22 1.95608 -0.00000 -0.00000 -0.00004 -0.00005 1.95603 A23 1.95936 0.00000 0.00006 0.00001 0.00007 1.95943 A24 1.90598 0.00001 -0.00005 0.00007 0.00003 1.90601 A25 1.93830 0.00001 -0.00001 0.00007 0.00005 1.93836 A26 1.87629 -0.00001 0.00002 -0.00008 -0.00006 1.87623 A27 2.08500 -0.00001 -0.00006 -0.00000 -0.00006 2.08494 A28 2.12780 0.00002 0.00001 0.00003 0.00004 2.12784 A29 2.06570 -0.00001 0.00004 -0.00002 0.00001 2.06571 A30 2.07206 0.00001 -0.00003 0.00002 -0.00001 2.07205 A31 2.13387 -0.00001 -0.00004 -0.00001 -0.00004 2.13383 A32 2.07562 -0.00000 0.00007 -0.00001 0.00005 2.07567 A33 2.06526 0.00000 0.00002 -0.00001 0.00001 2.06527 A34 2.09049 0.00000 -0.00004 0.00002 -0.00003 2.09046 A35 2.12666 -0.00001 0.00003 -0.00002 0.00001 2.12667 A36 2.07782 0.00000 -0.00002 0.00000 -0.00002 2.07781 A37 2.06174 -0.00000 0.00002 -0.00002 0.00000 2.06175 A38 2.14281 0.00000 -0.00000 0.00001 0.00001 2.14282 A39 2.07573 0.00000 0.00002 -0.00000 0.00002 2.07575 A40 2.04783 0.00001 0.00002 0.00000 0.00003 2.04786 A41 2.08954 -0.00001 -0.00001 -0.00001 -0.00002 2.08952 A42 2.14472 0.00000 -0.00002 0.00002 -0.00001 2.14472 A43 2.22096 0.00000 -0.00006 0.00004 -0.00002 2.22094 A44 2.04760 -0.00001 0.00001 -0.00003 -0.00002 2.04758 A45 2.01459 0.00000 0.00005 -0.00001 0.00004 2.01463 A46 1.96842 -0.00000 0.00000 -0.00001 -0.00001 1.96841 A47 2.19504 0.00000 -0.00003 0.00001 -0.00002 2.19502 A48 2.11824 0.00000 0.00003 -0.00001 0.00002 2.11826 A49 1.95182 0.00000 -0.00002 0.00002 -0.00000 1.95182 A50 2.10178 -0.00000 -0.00001 -0.00001 -0.00002 2.10175 A51 2.22948 -0.00000 0.00004 -0.00001 0.00003 2.22950 A52 1.99844 -0.00000 0.00002 -0.00001 0.00000 1.99844 A53 2.09954 0.00000 -0.00002 0.00000 -0.00001 2.09953 A54 2.18513 0.00000 0.00000 0.00001 0.00001 2.18514 A55 2.12073 0.00000 0.00003 0.00001 0.00004 2.12077 A56 2.07900 -0.00000 -0.00001 -0.00000 -0.00002 2.07899 A57 2.08345 -0.00000 -0.00002 -0.00000 -0.00002 2.08343 A58 2.10354 0.00000 0.00001 -0.00000 0.00001 2.10355 A59 2.10817 0.00000 0.00001 0.00001 0.00002 2.10819 A60 2.07141 -0.00000 -0.00002 -0.00001 -0.00003 2.07138 A61 2.08757 -0.00000 0.00001 0.00000 0.00001 2.08758 A62 2.10134 -0.00000 0.00001 -0.00001 0.00000 2.10134 A63 2.09427 0.00000 -0.00001 0.00000 -0.00001 2.09426 A64 2.10051 -0.00000 -0.00002 0.00000 -0.00002 2.10049 A65 2.09072 -0.00000 0.00001 -0.00000 0.00001 2.09072 A66 2.09196 0.00000 0.00001 -0.00000 0.00001 2.09197 A67 2.08668 -0.00000 0.00002 -0.00001 0.00001 2.08669 A68 2.09374 0.00000 -0.00001 0.00001 -0.00001 2.09373 A69 2.10276 -0.00000 -0.00000 0.00000 -0.00000 2.10276 A70 2.10462 0.00000 0.00001 0.00001 0.00001 2.10463 A71 2.07944 -0.00000 -0.00002 0.00000 -0.00002 2.07943 A72 2.09912 -0.00000 0.00001 -0.00001 0.00001 2.09913 A73 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A74 3.14158 -0.00001 -0.00009 -0.00005 -0.00014 3.14144 D1 -0.00828 -0.00000 0.00002 -0.00001 0.00000 -0.00828 D2 3.07496 -0.00000 -0.00006 0.00001 -0.00005 3.07491 D3 0.00131 0.00000 -0.00001 0.00001 -0.00000 0.00130 D4 3.12799 0.00000 0.00011 0.00002 0.00013 3.12812 D5 -2.88419 0.00000 -0.00095 0.00036 -0.00059 -2.88478 D6 -0.81983 0.00001 -0.00102 0.00041 -0.00061 -0.82044 D7 1.29398 -0.00001 -0.00096 0.00028 -0.00067 1.29331 D8 0.00335 -0.00000 -0.00020 0.00018 -0.00002 0.00333 D9 3.13560 0.00000 -0.00001 0.00003 0.00003 3.13563 D10 -0.01074 -0.00000 0.00014 -0.00014 0.00001 -0.01074 D11 3.13053 0.00000 0.00002 -0.00004 -0.00002 3.13051 D12 -0.01170 -0.00000 -0.00007 0.00005 -0.00002 -0.01172 D13 -3.03042 -0.00000 -0.00019 -0.00003 -0.00022 -3.03064 D14 0.00516 0.00000 0.00017 -0.00015 0.00002 0.00518 D15 -3.12727 -0.00000 -0.00002 -0.00000 -0.00002 -3.12729 D16 0.01488 0.00000 -0.00005 0.00006 0.00001 0.01489 D17 -3.12641 0.00000 0.00006 -0.00003 0.00003 -3.12638 D18 3.02116 0.00000 0.00008 0.00015 0.00023 3.02139 D19 -0.12013 0.00000 0.00019 0.00005 0.00025 -0.11988 D20 1.75510 0.00000 -0.00003 0.00010 0.00007 1.75518 D21 -0.35463 0.00000 0.00001 0.00006 0.00007 -0.35456 D22 -2.44342 0.00000 -0.00006 0.00009 0.00003 -2.44338 D23 -1.23801 0.00000 -0.00017 0.00000 -0.00017 -1.23818 D24 2.93544 -0.00000 -0.00014 -0.00004 -0.00017 2.93526 D25 0.84665 -0.00000 -0.00020 -0.00001 -0.00021 0.84644 D26 0.01319 0.00000 -0.00002 0.00001 -0.00000 0.01319 D27 -3.07295 0.00000 0.00006 -0.00001 0.00005 -3.07290 D28 -0.01240 -0.00000 0.00001 -0.00001 -0.00000 -0.01240 D29 -3.14087 -0.00000 -0.00006 -0.00002 -0.00008 -3.14094 D30 1.20734 -0.00000 -0.00009 0.00004 -0.00005 1.20729 D31 -0.89072 0.00000 -0.00006 0.00007 0.00001 -0.89071 D32 -2.95691 0.00000 -0.00004 0.00008 0.00004 -2.95687 D33 -2.99482 -0.00000 -0.00010 0.00006 -0.00003 -2.99486 D34 1.19030 -0.00000 -0.00006 0.00009 0.00003 1.19033 D35 -0.87589 0.00000 -0.00004 0.00010 0.00005 -0.87584 D36 -0.89349 -0.00000 -0.00007 0.00004 -0.00003 -0.89352 D37 -2.99155 -0.00000 -0.00003 0.00007 0.00004 -2.99151 D38 1.22544 0.00000 -0.00002 0.00008 0.00006 1.22550 D39 -0.08567 0.00000 0.00001 0.00009 0.00010 -0.08557 D40 -3.12155 0.00000 0.00012 0.00000 0.00012 -3.12143 D41 1.93189 -0.00001 -0.00004 0.00009 0.00004 1.93193 D42 -1.10399 -0.00001 0.00006 0.00000 0.00006 -1.10393 D43 -2.24673 0.00001 -0.00008 0.00017 0.00009 -2.24664 D44 1.00058 0.00001 0.00003 0.00008 0.00011 1.00069 D45 0.14674 -0.00000 0.00030 -0.00008 0.00022 0.14696 D46 -3.00426 0.00000 0.00027 -0.00005 0.00023 -3.00403 D47 -1.89335 0.00000 0.00029 -0.00010 0.00019 -1.89316 D48 1.23884 0.00001 0.00026 -0.00007 0.00019 1.23903 D49 2.30579 -0.00001 0.00034 -0.00018 0.00016 2.30595 D50 -0.84520 -0.00001 0.00032 -0.00015 0.00016 -0.84504 D51 -3.06588 -0.00000 0.00014 -0.00004 0.00010 -3.06578 D52 0.01362 0.00000 0.00005 -0.00000 0.00005 0.01367 D53 -0.02624 0.00000 0.00004 0.00005 0.00008 -0.02616 D54 3.05325 0.00000 -0.00005 0.00009 0.00003 3.05329 D55 0.01749 -0.00000 -0.00014 -0.00003 -0.00016 0.01732 D56 3.10859 0.00000 -0.00030 0.00012 -0.00017 3.10842 D57 -3.01951 -0.00000 -0.00003 -0.00011 -0.00014 -3.01966 D58 0.07159 -0.00000 -0.00018 0.00004 -0.00015 0.07144 D59 3.13623 0.00000 0.00003 0.00006 0.00009 3.13632 D60 -0.04793 -0.00000 0.00011 -0.00010 0.00002 -0.04792 D61 0.05464 0.00000 0.00012 0.00002 0.00014 0.05478 D62 -3.12953 -0.00000 0.00020 -0.00014 0.00007 -3.12947 D63 -3.10514 -0.00000 -0.00004 -0.00009 -0.00013 -3.10526 D64 0.07854 -0.00000 -0.00011 -0.00000 -0.00012 0.07842 D65 0.07963 0.00000 -0.00012 0.00007 -0.00006 0.07958 D66 -3.01987 0.00000 -0.00020 0.00015 -0.00004 -3.01992 D67 -0.03491 -0.00000 -0.00002 0.00001 -0.00001 -0.03492 D68 3.06254 -0.00000 0.00006 -0.00008 -0.00002 3.06252 D69 3.04955 0.00000 0.00002 0.00009 0.00010 3.04965 D70 -0.04039 -0.00000 0.00018 -0.00007 0.00011 -0.04028 D71 0.06165 0.00000 0.00008 0.00006 0.00014 0.06179 D72 3.14023 0.00000 -0.00001 0.00008 0.00008 3.14031 D73 -3.07069 0.00000 0.00010 0.00003 0.00013 -3.07056 D74 0.00789 0.00000 0.00002 0.00005 0.00007 0.00796 D75 0.00599 -0.00000 0.00000 -0.00000 0.00000 0.00599 D76 3.13370 0.00000 0.00008 0.00001 0.00008 3.13379 D77 -3.11935 -0.00000 -0.00013 -0.00001 -0.00014 -3.11949 D78 0.00837 0.00000 -0.00006 -0.00000 -0.00006 0.00831 D79 -2.98497 -0.00001 -0.00119 -0.00028 -0.00147 -2.98645 D80 0.15365 -0.00001 -0.00118 -0.00027 -0.00146 0.15219 D81 0.17124 -0.00001 -0.00127 -0.00029 -0.00156 0.16968 D82 -2.97332 -0.00001 -0.00126 -0.00028 -0.00154 -2.97486 D83 -3.14027 -0.00000 -0.00002 -0.00000 -0.00002 -3.14029 D84 0.01380 -0.00000 -0.00010 -0.00003 -0.00013 0.01366 D85 0.00430 -0.00000 -0.00003 -0.00001 -0.00004 0.00426 D86 -3.12482 -0.00000 -0.00011 -0.00004 -0.00015 -3.12497 D87 3.14034 0.00000 0.00002 0.00001 0.00003 3.14036 D88 0.00103 0.00000 -0.00001 0.00000 -0.00001 0.00103 D89 -0.00416 0.00000 0.00003 0.00001 0.00004 -0.00412 D90 3.13972 0.00000 -0.00000 0.00001 0.00001 3.13973 D91 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00152 D92 -3.13900 -0.00000 -0.00002 -0.00001 -0.00002 -3.13903 D93 3.12785 0.00000 0.00009 0.00003 0.00011 3.12797 D94 -0.00962 0.00000 0.00007 0.00002 0.00008 -0.00954 D95 -0.00143 0.00000 0.00002 0.00001 0.00003 -0.00141 D96 -3.14121 0.00000 0.00001 0.00001 0.00002 -3.14119 D97 3.13606 0.00000 0.00004 0.00001 0.00006 3.13611 D98 -0.00372 0.00000 0.00003 0.00001 0.00005 -0.00367 D99 0.00157 -0.00000 -0.00002 -0.00001 -0.00002 0.00155 D100 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D101 3.14135 -0.00000 -0.00001 -0.00000 -0.00002 3.14133 D102 -0.00199 -0.00000 0.00001 -0.00000 0.00001 -0.00199 D103 0.00125 -0.00000 -0.00001 -0.00001 -0.00001 0.00123 D104 3.14052 0.00000 0.00002 -0.00000 0.00002 3.14054 D105 -3.13859 -0.00000 -0.00003 -0.00001 -0.00003 -3.13862 D106 0.00069 -0.00000 0.00001 -0.00001 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004555 0.000006 NO RMS Displacement 0.000771 0.000004 NO Predicted change in Energy=-2.582815D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173074 5.337550 7.759726 2 9 0 -0.062046 7.411657 1.229713 3 9 0 2.949760 10.138640 4.859278 4 8 0 2.656997 5.910205 5.073935 5 1 0 1.708065 5.735212 5.008705 6 7 0 4.861095 6.184429 1.581909 7 7 0 4.828006 8.202350 2.605375 8 7 0 4.671425 7.207725 3.506930 9 7 0 1.849899 7.718778 8.777980 10 7 0 -0.032136 9.143867 16.000653 11 6 0 4.940863 7.536910 1.470641 12 6 0 4.682688 6.016674 2.879589 13 6 0 4.373850 7.498377 4.884333 14 6 0 2.862397 7.302777 5.167355 15 6 0 2.035058 8.090066 4.104331 16 6 0 1.298915 7.386545 3.147804 17 6 0 0.642186 8.099996 2.153965 18 6 0 0.652368 9.497322 2.119826 19 6 0 1.414616 10.187374 3.048331 20 6 0 2.102739 9.479687 3.998119 21 6 0 2.498263 7.834149 6.495969 22 6 0 2.161581 7.109679 7.622416 23 6 0 1.767137 5.494650 9.386409 24 6 0 1.637271 6.842547 9.765107 25 6 0 1.282633 7.313733 11.110671 26 6 0 1.233828 6.438116 12.204462 27 6 0 0.895052 6.904734 13.465695 28 6 0 0.601360 8.263558 13.645642 29 6 0 0.650503 9.149228 12.559043 30 6 0 0.990003 8.672191 11.303173 31 6 0 0.252100 8.748897 14.944424 32 1 0 5.094444 8.046265 0.529005 33 1 0 4.558972 5.082139 3.405811 34 1 0 1.269565 6.303675 3.122107 35 1 0 0.023586 9.998275 1.382779 36 1 0 2.498649 8.911959 6.618238 37 1 0 1.624360 4.616579 10.002916 38 1 0 1.470751 5.386186 12.084757 39 1 0 0.860230 6.225810 14.311102 40 1 0 0.421829 10.199722 12.705424 41 1 0 1.030585 9.346630 10.454711 42 1 0 4.667799 8.527572 5.077541 43 1 0 4.934675 6.823567 5.535099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206854 0.000000 3 F 5.662712 5.448041 0.000000 4 O 2.788475 4.942226 4.243990 0.000000 5 H 2.818241 4.497171 4.577588 0.967135 0.000000 6 N 6.790294 5.086005 5.479976 4.138537 4.678282 7 N 6.467076 5.141035 3.515268 4.007616 4.647235 8 N 5.274997 5.256715 3.658311 2.863037 3.633886 9 N 2.609891 7.792701 4.735151 4.200273 4.261700 10 N 9.341514 14.872193 11.576334 11.708167 11.639164 11 C 7.214599 5.010272 4.713423 4.565735 5.120058 12 C 5.529477 5.213499 4.890074 2.988296 3.668888 13 C 4.216690 5.748125 2.999942 2.346449 3.198535 14 C 3.325308 4.906042 2.853886 1.410735 1.953180 15 C 4.577915 3.622362 2.367125 2.465509 2.543650 16 C 5.121753 2.352003 3.637095 2.780997 2.521360 17 C 6.434227 1.350554 4.098741 4.169037 3.857181 18 C 7.171103 2.377538 3.632340 5.060900 4.859382 19 C 6.803918 3.632148 2.374568 4.892929 4.873492 20 C 5.595707 4.077635 1.375957 3.769056 3.898480 21 C 2.817062 5.870871 2.862392 2.397694 2.691078 22 C 1.777478 6.775128 4.175017 2.859883 2.987694 23 C 1.683913 8.576276 6.592432 4.422892 4.384706 24 C 2.563914 8.721497 6.054256 4.890419 4.884113 25 C 3.990867 9.972516 7.059698 6.348303 6.317176 26 C 4.674303 11.093790 8.401787 7.290303 7.245543 27 C 6.053717 12.283821 9.420743 8.632218 8.576098 28 C 6.758389 12.462790 9.286071 9.123491 9.067194 29 C 6.315105 11.483928 8.096413 8.399055 8.353535 30 C 5.007545 10.206387 6.893105 7.015044 6.982964 31 C 8.182134 13.783331 10.531806 10.548377 10.484305 32 H 8.255596 5.242433 5.265830 5.582140 6.072581 33 H 4.971350 5.613900 5.501849 2.661924 3.335183 34 H 4.822576 2.565534 4.532965 2.426813 2.018585 35 H 8.185848 2.592557 4.546234 6.105063 5.844529 36 H 3.766350 6.151769 2.191390 3.379419 3.647922 37 H 2.419254 9.360850 7.662040 5.199487 5.118641 38 H 4.381953 11.148272 8.773872 7.129755 7.088628 39 H 6.740408 13.167368 10.440947 9.415585 9.353828 40 H 7.153146 11.819449 8.243553 9.035239 8.990313 41 H 4.963964 9.488864 5.968198 6.588397 6.569649 42 H 4.857367 6.198587 2.365342 3.300597 4.069648 43 H 3.844951 6.621890 3.922542 2.496941 3.445666 6 7 8 9 10 6 N 0.000000 7 N 2.262871 0.000000 8 N 2.188337 1.351516 0.000000 9 N 7.950156 6.870518 6.000513 0.000000 10 N 15.511356 14.280788 13.489450 7.598680 0.000000 11 C 1.359393 1.320291 2.080248 7.936268 15.441318 12 C 1.320585 2.207598 1.346212 6.761130 14.288850 13 C 3.587461 2.428062 1.438843 4.645363 12.070332 14 C 4.254518 3.352102 2.457363 3.772906 11.363462 15 C 4.240348 3.171756 2.843562 4.692030 12.120490 16 C 4.072620 3.662547 3.396288 5.666819 13.040537 17 C 4.668601 4.211334 4.342974 6.743995 13.902343 18 C 5.383122 4.398712 4.828989 6.994878 13.902188 19 C 5.481987 3.973382 4.437953 6.253984 13.074580 20 C 4.930043 3.316384 3.464278 5.100177 12.195544 21 C 5.696713 4.549724 3.748252 2.375134 9.922565 22 C 6.680658 5.785711 4.821427 1.342936 8.896357 23 C 8.423692 7.917258 6.777742 2.307331 7.765461 24 C 8.819915 7.955602 6.964498 1.336941 6.853104 25 C 10.240998 9.257395 8.325385 2.434604 5.384230 26 C 11.227647 10.400630 9.383839 3.709503 4.830613 27 C 12.548813 11.623187 10.655037 4.852738 3.507051 28 C 12.961551 11.821835 10.976052 5.054678 2.592747 29 C 12.125040 10.836217 10.093463 4.216773 3.508661 30 C 10.755338 9.518545 8.745223 2.832846 4.830483 31 C 14.365798 13.171551 12.358071 6.452840 1.162932 32 H 2.151626 2.099206 3.122520 8.870170 16.335803 33 H 2.152427 3.232459 2.130960 6.568953 14.007354 34 H 3.909670 4.066261 3.540911 5.859028 13.252097 35 H 6.163324 5.272812 5.822508 7.951134 14.642929 36 H 6.195578 4.693881 4.160001 2.551282 9.720512 37 H 9.156854 8.822965 7.628662 3.342898 7.695009 38 H 11.065326 10.443209 9.334958 4.064420 5.631437 39 H 13.343201 12.516949 11.498674 5.815826 3.487973 40 H 12.631795 11.198878 10.565197 4.859967 3.489907 41 H 10.168527 8.794422 8.130331 2.476409 5.650484 42 H 4.212734 2.498608 2.051543 4.721013 11.907291 43 H 4.005200 3.239708 2.080949 4.564375 11.814432 11 12 13 14 15 11 C 0.000000 12 C 2.088758 0.000000 13 C 3.460677 2.511936 0.000000 14 C 4.247416 3.193963 1.550114 0.000000 15 C 3.960556 3.578952 2.535439 1.560235 0.000000 16 C 4.012390 3.660383 3.533166 2.555402 1.397065 17 C 4.388920 4.603523 4.662850 3.826933 2.396688 18 C 4.759816 5.379186 5.048536 4.357487 2.798296 19 C 4.684921 5.301275 4.399850 3.860989 2.428741 20 C 4.268193 4.460909 3.141482 2.585175 1.395317 21 C 5.595406 4.599254 2.495584 1.476538 2.449487 22 C 6.763969 5.481337 3.541514 2.560420 3.654325 23 C 8.769421 7.149242 5.574815 4.719039 5.891376 24 C 8.955112 7.574100 5.633909 4.780383 5.810243 25 C 10.313227 8.999636 6.953920 6.149697 7.089263 26 C 11.408960 9.951156 8.035433 7.274665 8.305603 27 C 12.674761 11.278319 9.278697 8.537642 9.504724 28 C 12.945655 11.730884 9.569625 8.827046 9.649986 29 C 11.998309 10.943640 8.688486 7.933404 8.632553 30 C 10.657244 9.573112 7.350494 6.559681 7.297557 31 C 14.317691 13.139841 10.943403 10.222328 11.005482 32 H 1.081530 3.132735 4.448406 5.200875 4.705817 33 H 3.149068 1.079616 2.838750 3.303429 3.988195 34 H 4.210302 3.433744 3.764219 2.778194 2.177598 35 H 5.499605 6.308789 6.118429 5.444959 3.885116 36 H 5.861138 5.208666 2.919079 2.197007 2.685174 37 H 9.608707 7.877527 6.485703 5.668425 6.857630 38 H 11.372192 9.769809 8.045834 7.311665 8.444916 39 H 13.536913 12.055473 10.140460 9.422136 10.441928 40 H 12.398894 11.497819 9.169798 8.436298 9.001775 41 H 9.963879 9.044829 6.754448 5.957264 6.550973 42 H 3.750427 3.337038 1.087648 2.183498 2.840753 43 H 4.126587 2.786810 1.092424 2.158521 3.472593 16 17 18 19 20 16 C 0.000000 17 C 1.388533 0.000000 18 C 2.435189 1.397780 0.000000 19 C 2.804982 2.398683 1.385393 0.000000 20 C 2.398002 2.727208 2.373157 1.369829 0.000000 21 C 3.584549 4.729555 5.032306 4.312559 3.017199 22 C 4.565413 5.761358 6.185229 5.563490 4.330812 23 C 6.535953 7.769272 8.370622 7.894122 6.710203 24 C 6.648241 7.778229 8.152802 7.506832 6.358406 25 C 7.963216 9.013932 9.273650 8.560173 7.480129 26 C 9.106415 10.204135 10.554464 9.895673 8.794898 27 C 10.337027 11.377514 11.640840 10.934677 9.885540 28 C 10.557478 11.492914 11.591774 10.801179 9.839097 29 C 9.596817 10.457849 10.445019 9.597669 8.689512 30 C 8.261861 9.173679 9.226521 8.403481 7.433307 31 C 11.921077 12.812849 12.852652 12.039007 11.125670 32 H 4.658259 4.739829 4.936428 4.946968 4.799974 33 H 4.000603 5.100568 6.034001 6.006513 5.071720 34 H 1.083572 2.134870 3.403657 3.887107 3.398327 35 H 3.400428 2.140293 1.090669 2.178253 3.381097 36 H 3.976199 4.902598 4.897664 3.942848 2.709998 37 H 7.400755 8.643199 9.322528 8.913137 7.741851 38 H 9.159699 10.328210 10.810691 10.232866 9.085696 39 H 11.232051 12.302687 12.624311 11.952044 10.885273 40 H 10.001566 10.760608 10.611380 9.707998 8.897251 41 H 7.569994 8.402816 8.344822 7.463832 6.546358 42 H 4.046629 4.993564 5.080569 4.178019 2.941294 43 H 4.385758 5.611310 6.095180 5.467178 4.175781 21 22 23 24 25 21 C 0.000000 22 C 1.380976 0.000000 23 C 3.789782 2.423958 0.000000 24 C 3.523045 2.222023 1.406095 0.000000 25 C 4.800424 3.603070 2.552819 1.469125 0.000000 26 C 6.011206 4.723015 3.019266 2.505351 1.401950 27 C 7.211878 5.982475 4.403345 3.774799 2.421495 28 C 7.409485 6.328111 5.212193 4.260392 2.791483 29 C 6.473370 5.550982 4.966731 3.755072 2.422068 30 C 5.107482 4.166775 3.791396 2.476328 1.402889 31 C 8.789677 7.742413 6.616419 5.690185 4.221298 32 H 6.510746 7.732746 9.799761 9.935118 11.271121 33 H 4.622679 5.257201 6.613022 7.216372 8.664830 34 H 3.903203 4.658124 6.335896 6.674956 8.052176 35 H 6.078830 7.200561 9.347764 9.100880 10.169752 36 H 1.084723 2.090502 4.458237 3.863576 4.920871 37 H 4.838920 3.488686 1.082347 2.238672 2.935735 38 H 6.187314 4.833235 2.716743 2.743992 2.167872 39 H 8.145319 6.871191 5.060601 4.652981 3.406576 40 H 6.961669 6.197747 5.912986 4.625298 3.407807 41 H 4.484787 3.782194 4.064668 2.667218 2.150926 42 H 2.683218 3.842908 6.014881 5.830667 7.023632 43 H 2.807250 3.482643 5.160610 5.363413 6.683163 26 27 28 29 30 26 C 0.000000 27 C 1.386799 0.000000 28 C 2.410239 1.401798 0.000000 29 C 2.795733 2.433018 1.402685 0.000000 30 C 2.421335 2.794535 2.409396 1.385653 0.000000 31 C 3.716301 2.449687 1.429815 2.451333 3.716059 32 H 12.401887 13.649027 13.866550 12.871944 11.546468 33 H 9.503237 10.860361 11.429710 10.751698 9.380530 34 H 9.083420 10.367804 10.725318 9.876040 8.521611 35 H 11.456362 12.503052 12.398423 11.225987 10.055182 36 H 6.239035 7.313558 7.307841 6.226162 4.927688 37 H 2.883976 4.214069 5.255134 5.294062 4.305934 38 H 1.084905 2.131762 3.386957 3.880495 3.411718 39 H 2.150019 1.084834 2.159229 3.414685 3.879338 40 H 3.880719 3.414513 2.159855 1.085014 2.149995 41 H 3.400351 3.879079 3.396958 2.147474 1.084621 42 H 8.182358 9.339612 9.487781 8.514575 7.232260 43 H 7.637096 8.900533 9.307637 8.549773 7.228314 31 32 33 34 35 31 C 0.000000 32 H 15.223216 0.000000 33 H 12.850442 4.165188 0.000000 34 H 12.115343 4.938674 3.520347 0.000000 35 H 13.620991 5.500262 6.987903 4.269402 0.000000 36 H 8.625482 6.675803 5.406676 4.531746 5.892033 37 H 6.586171 10.656417 7.235364 7.093498 10.287463 38 H 4.579371 12.399297 9.217031 9.011734 11.742997 39 H 2.671496 14.532338 11.572124 11.196751 13.493443 40 H 2.673354 13.218770 11.392471 10.379682 11.331437 41 H 4.595743 10.803959 8.962276 7.942529 9.150881 42 H 10.812159 4.593785 3.831127 4.507487 6.114160 43 H 10.684980 5.155725 2.776255 4.418807 7.172122 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.585626 2.224848 0.000000 39 H 8.311436 4.661972 2.456485 0.000000 40 H 6.559370 6.318315 4.965440 4.308408 0.000000 41 H 4.130698 4.788535 4.305335 4.963899 2.482752 42 H 2.688255 6.986967 8.318082 10.249602 8.888697 43 H 3.386561 5.982505 7.547373 9.694155 9.120184 41 42 43 41 H 0.000000 42 H 6.543251 0.000000 43 H 6.768334 1.784437 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402554 0.0577851 0.0549292 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1477464064 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1029678363 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-92500.chk" B after Tr= 0.001313 -0.000667 0.000329 Rot= 1.000000 0.000011 -0.000004 -0.000049 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3292 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3251 2752. Error on total polarization charges = 0.01000 SCF Done: E(RAPFD) = -1753.59117425 A.U. after 7 cycles NFock= 7 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 -0.000005893 -0.000011810 0.000010053 2 9 0.000003909 -0.000001433 0.000000597 3 9 0.000007687 0.000002409 0.000005110 4 8 -0.000013846 -0.000025665 0.000009745 5 1 0.000013750 0.000002343 -0.000008217 6 7 0.000002028 0.000001870 -0.000004375 7 7 0.000005335 -0.000007849 -0.000006276 8 7 -0.000006390 -0.000008574 -0.000000338 9 7 -0.000000581 0.000000769 -0.000015824 10 7 0.000000610 0.000002093 0.000006650 11 6 -0.000000844 0.000013224 -0.000009762 12 6 0.000000279 0.000000567 0.000009450 13 6 -0.000012762 -0.000006506 0.000005918 14 6 0.000016075 0.000038116 -0.000007558 15 6 0.000001977 -0.000024145 0.000017589 16 6 0.000006362 0.000018585 0.000000770 17 6 -0.000010645 -0.000011792 -0.000011263 18 6 0.000004496 0.000010616 0.000005725 19 6 0.000008336 -0.000001081 0.000011015 20 6 -0.000014192 0.000010031 -0.000018837 21 6 -0.000004456 -0.000006211 -0.000005339 22 6 -0.000001081 0.000015013 0.000003567 23 6 0.000010515 0.000006821 -0.000012222 24 6 -0.000008771 -0.000009640 0.000016358 25 6 0.000000157 0.000001044 0.000001136 26 6 -0.000000498 -0.000004397 -0.000008127 27 6 -0.000001672 0.000000922 0.000008816 28 6 0.000001296 -0.000002101 0.000002597 29 6 -0.000001618 0.000006544 0.000000727 30 6 0.000005689 -0.000003150 -0.000000293 31 6 -0.000001091 -0.000005211 -0.000010010 32 1 0.000000322 0.000000090 -0.000000977 33 1 -0.000000984 0.000003652 0.000003462 34 1 -0.000003968 -0.000000408 0.000000675 35 1 -0.000002104 -0.000002623 0.000000410 36 1 0.000002279 0.000000782 -0.000000809 37 1 0.000000494 -0.000001238 -0.000000903 38 1 -0.000003874 0.000001369 0.000002209 39 1 -0.000000271 -0.000000066 -0.000002419 40 1 0.000001299 -0.000002242 -0.000000768 41 1 -0.000000561 0.000000066 0.000001115 42 1 0.000003936 -0.000003375 -0.000001941 43 1 -0.000000727 0.000002591 0.000002568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038116 RMS 0.000008270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023231 RMS 0.000004164 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= -3.55D-08 DEPred=-2.58D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.36D-03 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00458 0.00516 0.01022 0.01236 Eigenvalues --- 0.01320 0.01529 0.01568 0.01698 0.01793 Eigenvalues --- 0.01813 0.01845 0.01952 0.02021 0.02060 Eigenvalues --- 0.02062 0.02123 0.02127 0.02134 0.02165 Eigenvalues --- 0.02166 0.02180 0.02195 0.02200 0.02219 Eigenvalues --- 0.02294 0.02309 0.02372 0.02423 0.02463 Eigenvalues --- 0.02506 0.02527 0.02554 0.03532 0.05453 Eigenvalues --- 0.05525 0.05981 0.06267 0.07117 0.07392 Eigenvalues --- 0.07901 0.08453 0.09323 0.11984 0.12883 Eigenvalues --- 0.15590 0.15793 0.15947 0.16000 0.16002 Eigenvalues --- 0.16004 0.16010 0.16038 0.16087 0.16141 Eigenvalues --- 0.16230 0.16559 0.19969 0.22051 0.22601 Eigenvalues --- 0.22769 0.23016 0.23678 0.23733 0.23983 Eigenvalues --- 0.24170 0.24248 0.24811 0.24995 0.25056 Eigenvalues --- 0.25105 0.25200 0.25676 0.25895 0.26474 Eigenvalues --- 0.27175 0.29049 0.32553 0.33524 0.34386 Eigenvalues --- 0.34740 0.34906 0.35083 0.35268 0.35306 Eigenvalues --- 0.35331 0.35381 0.35422 0.35620 0.35734 Eigenvalues --- 0.35854 0.35981 0.36454 0.36762 0.39848 Eigenvalues --- 0.40630 0.41133 0.41586 0.42320 0.42402 Eigenvalues --- 0.43290 0.44454 0.45212 0.45576 0.45802 Eigenvalues --- 0.46394 0.46511 0.47017 0.47353 0.48358 Eigenvalues --- 0.49015 0.49934 0.51612 0.52270 0.53553 Eigenvalues --- 0.54005 0.54449 0.55298 0.56217 0.57486 Eigenvalues --- 0.60672 0.74514 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.56699495D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.42265 -1.42265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00130710 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35895 0.00001 0.00005 0.00001 0.00005 3.35900 R2 3.18213 -0.00001 0.00005 -0.00003 0.00002 3.18216 R3 2.55218 -0.00000 -0.00000 -0.00000 -0.00000 2.55217 R4 2.60018 0.00001 0.00007 -0.00000 0.00007 2.60025 R5 1.82762 -0.00001 0.00001 -0.00002 -0.00001 1.82761 R6 2.66590 0.00002 -0.00002 0.00004 0.00002 2.66592 R7 2.56888 0.00000 -0.00001 0.00001 -0.00000 2.56888 R8 2.49554 0.00001 -0.00004 0.00002 -0.00002 2.49552 R9 2.55400 0.00001 -0.00003 0.00002 -0.00001 2.55398 R10 2.49499 -0.00000 0.00001 -0.00001 0.00000 2.49499 R11 2.54397 -0.00001 0.00002 -0.00002 0.00001 2.54398 R12 2.71902 0.00001 -0.00002 0.00001 -0.00001 2.71901 R13 2.53778 -0.00000 -0.00004 0.00000 -0.00003 2.53775 R14 2.52645 0.00001 -0.00000 0.00002 0.00001 2.52646 R15 2.19762 0.00001 0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 -0.00001 0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92929 -0.00001 -0.00002 -0.00003 -0.00005 2.92924 R19 2.05536 -0.00000 -0.00001 -0.00000 -0.00001 2.05535 R20 2.06438 -0.00000 -0.00000 0.00000 -0.00000 2.06438 R21 2.94842 -0.00001 0.00009 -0.00005 0.00005 2.94846 R22 2.79025 -0.00000 0.00006 -0.00002 0.00005 2.79030 R23 2.64007 -0.00000 0.00002 -0.00000 0.00001 2.64008 R24 2.63677 0.00001 -0.00003 0.00002 -0.00001 2.63676 R25 2.62395 -0.00000 -0.00002 0.00001 -0.00001 2.62393 R26 2.04765 0.00000 -0.00001 0.00000 -0.00001 2.04765 R27 2.64142 0.00001 0.00002 0.00000 0.00002 2.64144 R28 2.61801 0.00000 -0.00002 0.00001 -0.00001 2.61800 R29 2.06107 -0.00000 -0.00001 0.00000 -0.00001 2.06106 R30 2.58860 -0.00001 -0.00002 -0.00001 -0.00003 2.58857 R31 2.60967 0.00000 0.00002 -0.00001 0.00002 2.60968 R32 2.04983 0.00000 -0.00001 0.00001 -0.00001 2.04982 R33 2.65713 -0.00000 -0.00002 0.00001 -0.00001 2.65712 R34 2.04534 0.00000 -0.00001 0.00000 -0.00001 2.04533 R35 2.77624 0.00000 0.00004 -0.00001 0.00003 2.77627 R36 2.64930 0.00000 0.00001 0.00000 0.00001 2.64931 R37 2.65108 -0.00000 0.00002 -0.00000 0.00002 2.65109 R38 2.62067 0.00001 -0.00002 0.00001 -0.00001 2.62066 R39 2.05017 -0.00000 -0.00000 -0.00000 -0.00001 2.05017 R40 2.64901 -0.00000 0.00001 -0.00001 0.00001 2.64902 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R43 2.70196 -0.00000 -0.00002 0.00000 -0.00002 2.70194 R44 2.61850 0.00000 -0.00002 0.00000 -0.00001 2.61849 R45 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R46 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 A1 1.55085 0.00000 -0.00001 0.00000 -0.00001 1.55084 A2 1.90280 0.00000 0.00003 -0.00002 0.00001 1.90280 A3 1.78723 0.00000 -0.00002 0.00002 0.00000 1.78723 A4 1.78473 0.00001 -0.00003 0.00002 -0.00001 1.78472 A5 1.91695 -0.00000 0.00001 0.00000 0.00001 1.91696 A6 2.11050 0.00000 -0.00002 0.00001 -0.00001 2.11049 A7 2.24792 0.00000 0.00005 -0.00001 0.00004 2.24796 A8 1.95517 0.00000 0.00003 0.00001 0.00003 1.95521 A9 2.01096 -0.00001 0.00003 -0.00003 0.00001 2.01096 A10 2.15096 0.00000 0.00000 0.00001 0.00001 2.15097 A11 2.12123 0.00001 -0.00004 0.00002 -0.00002 2.12122 A12 1.92481 -0.00000 0.00001 -0.00002 -0.00000 1.92480 A13 2.21981 0.00001 -0.00003 0.00003 0.00000 2.21982 A14 2.13857 -0.00001 0.00001 -0.00001 0.00000 2.13857 A15 1.92939 -0.00000 0.00001 -0.00002 -0.00001 1.92938 A16 1.88106 -0.00000 0.00002 -0.00002 -0.00000 1.88105 A17 1.91699 0.00000 -0.00001 0.00002 0.00002 1.91700 A18 1.92889 0.00000 -0.00001 0.00002 0.00001 1.92890 A19 1.89005 -0.00000 -0.00005 0.00002 -0.00003 1.89002 A20 1.91766 -0.00000 0.00003 -0.00002 0.00002 1.91768 A21 1.82806 -0.00001 -0.00005 -0.00002 -0.00007 1.82799 A22 1.95603 0.00000 -0.00007 0.00006 -0.00001 1.95602 A23 1.95943 0.00000 0.00009 -0.00005 0.00005 1.95948 A24 1.90601 0.00000 0.00004 0.00001 0.00005 1.90606 A25 1.93836 0.00001 0.00008 0.00001 0.00009 1.93845 A26 1.87623 -0.00001 -0.00009 -0.00001 -0.00010 1.87613 A27 2.08494 0.00001 -0.00008 0.00007 -0.00002 2.08492 A28 2.12784 -0.00000 0.00006 -0.00004 0.00003 2.12786 A29 2.06571 -0.00001 0.00002 -0.00003 -0.00001 2.06570 A30 2.07205 0.00001 -0.00002 0.00002 0.00001 2.07205 A31 2.13383 -0.00000 -0.00006 0.00002 -0.00004 2.13379 A32 2.07567 -0.00001 0.00008 -0.00005 0.00003 2.07570 A33 2.06527 -0.00000 0.00002 -0.00000 0.00001 2.06528 A34 2.09046 0.00001 -0.00004 0.00003 -0.00001 2.09045 A35 2.12667 -0.00001 0.00002 -0.00002 -0.00000 2.12667 A36 2.07781 0.00000 -0.00002 0.00001 -0.00001 2.07780 A37 2.06175 -0.00001 0.00001 -0.00002 -0.00001 2.06173 A38 2.14282 0.00000 0.00002 0.00001 0.00002 2.14284 A39 2.07575 -0.00000 0.00003 -0.00001 0.00001 2.07576 A40 2.04786 -0.00000 0.00004 -0.00004 0.00001 2.04786 A41 2.08952 0.00000 -0.00003 0.00001 -0.00002 2.08949 A42 2.14472 0.00000 -0.00001 0.00002 0.00001 2.14473 A43 2.22094 0.00001 -0.00003 0.00001 -0.00002 2.22092 A44 2.04758 -0.00000 -0.00003 -0.00000 -0.00003 2.04755 A45 2.01463 -0.00000 0.00006 -0.00001 0.00005 2.01468 A46 1.96841 -0.00000 -0.00001 -0.00001 -0.00002 1.96839 A47 2.19502 0.00000 -0.00003 0.00000 -0.00003 2.19499 A48 2.11826 0.00000 0.00003 0.00001 0.00004 2.11831 A49 1.95182 0.00001 -0.00000 0.00002 0.00001 1.95183 A50 2.10175 -0.00000 -0.00003 -0.00001 -0.00004 2.10171 A51 2.22950 -0.00000 0.00004 -0.00001 0.00003 2.22953 A52 1.99844 -0.00001 0.00000 -0.00002 -0.00002 1.99842 A53 2.09953 0.00000 -0.00002 0.00000 -0.00001 2.09951 A54 2.18514 0.00000 0.00002 0.00002 0.00003 2.18517 A55 2.12077 0.00000 0.00006 0.00000 0.00006 2.12082 A56 2.07899 -0.00000 -0.00002 -0.00000 -0.00002 2.07896 A57 2.08343 -0.00000 -0.00003 0.00000 -0.00003 2.08339 A58 2.10355 -0.00000 0.00002 -0.00000 0.00002 2.10356 A59 2.10819 0.00000 0.00003 0.00001 0.00004 2.10823 A60 2.07138 -0.00000 -0.00005 -0.00001 -0.00006 2.07133 A61 2.08758 -0.00000 0.00001 -0.00000 0.00001 2.08759 A62 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A63 2.09426 0.00000 -0.00001 0.00000 -0.00001 2.09425 A64 2.10049 0.00000 -0.00002 0.00000 -0.00002 2.10047 A65 2.09072 -0.00000 0.00001 -0.00000 0.00001 2.09073 A66 2.09197 0.00000 0.00001 -0.00000 0.00001 2.09198 A67 2.08669 -0.00000 0.00001 -0.00000 0.00001 2.08670 A68 2.09373 0.00000 -0.00001 0.00001 -0.00000 2.09373 A69 2.10276 -0.00000 -0.00000 -0.00000 -0.00000 2.10276 A70 2.10463 0.00000 0.00002 0.00000 0.00002 2.10465 A71 2.07943 -0.00000 -0.00002 0.00000 -0.00002 2.07941 A72 2.09913 -0.00000 0.00001 -0.00001 0.00000 2.09913 A73 3.14182 0.00000 -0.00000 0.00000 -0.00000 3.14182 A74 3.14144 0.00000 -0.00021 0.00010 -0.00011 3.14133 D1 -0.00828 -0.00000 0.00001 -0.00005 -0.00005 -0.00833 D2 3.07491 0.00000 -0.00007 0.00001 -0.00006 3.07485 D3 0.00130 0.00000 -0.00001 0.00007 0.00007 0.00137 D4 3.12812 0.00000 0.00018 0.00003 0.00021 3.12833 D5 -2.88478 0.00001 -0.00084 0.00037 -0.00048 -2.88526 D6 -0.82044 0.00001 -0.00086 0.00040 -0.00047 -0.82091 D7 1.29331 0.00000 -0.00096 0.00039 -0.00057 1.29273 D8 0.00333 0.00000 -0.00003 -0.00004 -0.00006 0.00327 D9 3.13563 -0.00000 0.00004 -0.00004 -0.00000 3.13563 D10 -0.01074 -0.00000 0.00001 0.00008 0.00008 -0.01065 D11 3.13051 -0.00000 -0.00003 -0.00000 -0.00003 3.13049 D12 -0.01172 0.00000 -0.00002 0.00006 0.00004 -0.01168 D13 -3.03064 0.00000 -0.00031 0.00007 -0.00024 -3.03088 D14 0.00518 -0.00000 0.00003 -0.00002 0.00001 0.00519 D15 -3.12729 -0.00000 -0.00003 -0.00001 -0.00005 -3.12734 D16 0.01489 -0.00000 0.00001 -0.00009 -0.00008 0.01481 D17 -3.12638 -0.00000 0.00004 -0.00002 0.00002 -3.12636 D18 3.02139 0.00000 0.00032 -0.00010 0.00022 3.02161 D19 -0.11988 0.00000 0.00035 -0.00002 0.00033 -0.11955 D20 1.75518 0.00000 0.00010 0.00002 0.00012 1.75530 D21 -0.35456 -0.00000 0.00010 0.00002 0.00012 -0.35444 D22 -2.44338 0.00000 0.00005 0.00004 0.00009 -2.44330 D23 -1.23818 0.00000 -0.00024 0.00002 -0.00022 -1.23840 D24 2.93526 -0.00000 -0.00025 0.00003 -0.00022 2.93504 D25 0.84644 0.00000 -0.00030 0.00005 -0.00025 0.84619 D26 0.01319 0.00000 -0.00000 0.00002 0.00002 0.01321 D27 -3.07290 -0.00000 0.00007 -0.00005 0.00003 -3.07288 D28 -0.01240 0.00000 -0.00000 0.00004 0.00004 -0.01237 D29 -3.14094 -0.00000 -0.00011 -0.00001 -0.00012 -3.14106 D30 1.20729 0.00000 -0.00007 0.00006 -0.00001 1.20728 D31 -0.89071 -0.00000 0.00002 0.00000 0.00002 -0.89069 D32 -2.95687 0.00000 0.00005 0.00001 0.00006 -2.95682 D33 -2.99486 0.00000 -0.00005 0.00004 -0.00001 -2.99487 D34 1.19033 -0.00000 0.00004 -0.00003 0.00002 1.19034 D35 -0.87584 0.00000 0.00008 -0.00002 0.00005 -0.87578 D36 -0.89352 -0.00000 -0.00004 0.00004 -0.00000 -0.89352 D37 -2.99151 -0.00000 0.00005 -0.00002 0.00002 -2.99149 D38 1.22550 0.00000 0.00009 -0.00002 0.00006 1.22557 D39 -0.08557 0.00000 0.00014 -0.00000 0.00013 -0.08544 D40 -3.12143 0.00000 0.00017 -0.00001 0.00016 -3.12127 D41 1.93193 -0.00000 0.00006 0.00001 0.00008 1.93201 D42 -1.10393 -0.00000 0.00009 0.00001 0.00010 -1.10383 D43 -2.24664 0.00000 0.00013 0.00003 0.00015 -2.24649 D44 1.00069 0.00000 0.00015 0.00002 0.00018 1.00086 D45 0.14696 -0.00000 0.00031 -0.00026 0.00005 0.14701 D46 -3.00403 -0.00000 0.00032 -0.00022 0.00010 -3.00393 D47 -1.89316 0.00000 0.00026 -0.00022 0.00004 -1.89312 D48 1.23903 0.00000 0.00027 -0.00018 0.00009 1.23913 D49 2.30595 -0.00000 0.00023 -0.00023 -0.00001 2.30594 D50 -0.84504 -0.00000 0.00023 -0.00019 0.00004 -0.84499 D51 -3.06578 -0.00000 0.00014 -0.00006 0.00008 -3.06570 D52 0.01367 0.00000 0.00007 -0.00002 0.00005 0.01372 D53 -0.02616 -0.00000 0.00012 -0.00006 0.00006 -0.02610 D54 3.05329 0.00000 0.00005 -0.00002 0.00003 3.05332 D55 0.01732 0.00000 -0.00023 0.00017 -0.00007 0.01726 D56 3.10842 0.00000 -0.00024 0.00007 -0.00018 3.10824 D57 -3.01966 0.00000 -0.00020 0.00016 -0.00004 -3.01970 D58 0.07144 0.00000 -0.00021 0.00006 -0.00016 0.07128 D59 3.13632 -0.00000 0.00013 -0.00008 0.00005 3.13637 D60 -0.04792 -0.00000 0.00002 0.00002 0.00004 -0.04787 D61 0.05478 -0.00000 0.00020 -0.00012 0.00008 0.05485 D62 -3.12947 -0.00000 0.00009 -0.00002 0.00007 -3.12939 D63 -3.10526 0.00000 -0.00018 0.00013 -0.00006 -3.10532 D64 0.07842 0.00000 -0.00017 0.00011 -0.00006 0.07837 D65 0.07958 0.00000 -0.00008 0.00003 -0.00005 0.07953 D66 -3.01992 0.00000 -0.00006 0.00001 -0.00005 -3.01997 D67 -0.03492 -0.00000 -0.00001 -0.00003 -0.00004 -0.03496 D68 3.06252 -0.00000 -0.00003 -0.00001 -0.00004 3.06248 D69 3.04965 -0.00000 0.00015 -0.00011 0.00004 3.04969 D70 -0.04028 -0.00000 0.00016 -0.00001 0.00015 -0.04013 D71 0.06179 -0.00000 0.00019 -0.00009 0.00011 0.06190 D72 3.14031 0.00000 0.00011 -0.00001 0.00010 3.14041 D73 -3.07056 -0.00000 0.00019 -0.00013 0.00006 -3.07050 D74 0.00796 -0.00000 0.00010 -0.00006 0.00005 0.00801 D75 0.00599 -0.00000 0.00001 -0.00008 -0.00007 0.00592 D76 3.13379 -0.00000 0.00012 -0.00003 0.00009 3.13388 D77 -3.11949 -0.00000 -0.00020 -0.00003 -0.00023 -3.11972 D78 0.00831 0.00000 -0.00008 0.00002 -0.00007 0.00825 D79 -2.98645 -0.00001 -0.00210 -0.00017 -0.00227 -2.98872 D80 0.15219 -0.00001 -0.00207 -0.00019 -0.00226 0.14993 D81 0.16968 -0.00001 -0.00222 -0.00022 -0.00244 0.16724 D82 -2.97486 -0.00001 -0.00219 -0.00024 -0.00243 -2.97729 D83 -3.14029 -0.00000 -0.00003 -0.00002 -0.00005 -3.14034 D84 0.01366 -0.00000 -0.00019 -0.00003 -0.00022 0.01344 D85 0.00426 -0.00000 -0.00006 -0.00000 -0.00006 0.00420 D86 -3.12497 -0.00000 -0.00021 -0.00002 -0.00023 -3.12521 D87 3.14036 0.00000 0.00004 0.00002 0.00006 3.14042 D88 0.00103 0.00000 -0.00001 0.00002 0.00001 0.00104 D89 -0.00412 0.00000 0.00006 0.00000 0.00007 -0.00405 D90 3.13973 0.00000 0.00002 0.00000 0.00002 3.13975 D91 -0.00152 0.00000 0.00001 -0.00000 0.00001 -0.00152 D92 -3.13903 -0.00000 -0.00003 -0.00001 -0.00004 -3.13907 D93 3.12797 0.00000 0.00016 0.00002 0.00018 3.12814 D94 -0.00954 0.00000 0.00012 0.00001 0.00013 -0.00941 D95 -0.00141 0.00000 0.00004 0.00000 0.00004 -0.00136 D96 -3.14119 0.00000 0.00003 0.00001 0.00004 -3.14115 D97 3.13611 0.00000 0.00008 0.00001 0.00009 3.13620 D98 -0.00367 0.00000 0.00007 0.00001 0.00008 -0.00359 D99 0.00155 -0.00000 -0.00003 -0.00000 -0.00004 0.00151 D100 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14141 D101 3.14133 -0.00000 -0.00002 -0.00001 -0.00003 3.14130 D102 -0.00199 0.00000 0.00001 -0.00000 0.00001 -0.00198 D103 0.00123 -0.00000 -0.00002 -0.00000 -0.00002 0.00121 D104 3.14054 -0.00000 0.00003 -0.00000 0.00003 3.14057 D105 -3.13862 -0.00000 -0.00005 -0.00000 -0.00005 -3.13868 D106 0.00069 -0.00000 -0.00000 -0.00000 -0.00001 0.00068 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.008023 0.000006 NO RMS Displacement 0.001307 0.000004 NO Predicted change in Energy=-2.783510D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173969 5.337586 7.759857 2 9 0 -0.062498 7.410682 1.230070 3 9 0 2.949129 10.138796 4.858982 4 8 0 2.657524 5.910233 5.073956 5 1 0 1.708623 5.734911 5.009218 6 7 0 4.861605 6.184914 1.581866 7 7 0 4.827814 8.202861 2.605268 8 7 0 4.671407 7.208216 3.506821 9 7 0 1.849708 7.718736 8.777937 10 7 0 -0.032228 9.143994 16.000588 11 6 0 4.941011 7.537414 1.470570 12 6 0 4.683150 6.017140 2.879525 13 6 0 4.373862 7.498839 4.884230 14 6 0 2.862499 7.302880 5.167349 15 6 0 2.034821 8.089895 4.104351 16 6 0 1.298709 7.386096 3.147996 17 6 0 0.641749 8.099271 2.154122 18 6 0 0.651706 9.496605 2.119744 19 6 0 1.413913 10.186919 3.048078 20 6 0 2.102169 9.479514 3.997960 21 6 0 2.498170 7.834249 6.495937 22 6 0 2.161717 7.109730 7.622433 23 6 0 1.767948 5.494634 9.386537 24 6 0 1.637417 6.842488 9.765129 25 6 0 1.282645 7.313656 11.110683 26 6 0 1.231536 6.437667 12.204075 27 6 0 0.892732 6.904337 13.465278 28 6 0 0.601321 8.263601 13.645632 29 6 0 0.652721 9.149634 12.559431 30 6 0 0.992219 8.672539 11.303589 31 6 0 0.252087 8.748996 14.944390 32 1 0 5.094523 8.046798 0.528941 33 1 0 4.559627 5.082587 3.405757 34 1 0 1.269600 6.303220 3.122475 35 1 0 0.022791 9.997319 1.382653 36 1 0 2.498158 8.912068 6.618074 37 1 0 1.625740 4.616528 10.003115 38 1 0 1.466506 5.385333 12.084102 39 1 0 0.856096 6.225100 14.310356 40 1 0 0.425808 10.200468 12.706106 41 1 0 1.034557 9.347267 10.455445 42 1 0 4.667575 8.528106 5.077379 43 1 0 4.934864 6.824174 5.534991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206777 0.000000 3 F 5.662823 5.448073 0.000000 4 O 2.788515 4.942199 4.244053 0.000000 5 H 2.817877 4.497448 4.577731 0.967131 0.000000 6 N 6.790356 5.086557 5.479985 4.138613 4.678734 7 N 6.467030 5.141387 3.515186 4.007583 4.647484 8 N 5.274919 5.256847 3.658262 2.862935 3.633994 9 N 2.609886 7.792415 4.735359 4.200324 4.261303 10 N 9.341611 14.871903 11.576420 11.708256 11.638841 11 C 7.214631 5.010888 4.713398 4.565788 5.120486 12 C 5.529505 5.213812 4.890105 2.988331 3.669204 13 C 4.216607 5.748212 2.999978 2.346376 3.198525 14 C 3.325290 4.906057 2.853947 1.410745 1.953192 15 C 4.577914 3.622370 2.367155 2.465526 2.543843 16 C 5.121693 2.352005 3.637130 2.780984 2.521624 17 C 6.434196 1.350552 4.098772 4.169014 3.857460 18 C 7.171165 2.377537 3.632353 5.060903 4.859679 19 C 6.804012 3.632139 2.374569 4.892933 4.873735 20 C 5.595766 4.077629 1.375992 3.769079 3.898663 21 C 2.817077 5.870757 2.862503 2.397762 2.690898 22 C 1.777507 6.774954 4.175155 2.859956 2.987358 23 C 1.683925 8.576113 6.592584 4.422942 4.384309 24 C 2.563930 8.721226 6.054462 4.890483 4.883696 25 C 3.990908 9.972228 7.059910 6.348382 6.316784 26 C 4.674338 11.092793 8.402313 7.290420 7.244822 27 C 6.053768 12.282881 9.421190 8.632324 8.575441 28 C 6.758485 12.462515 9.286213 9.123592 9.066864 29 C 6.315205 11.484333 8.096223 8.399124 8.353500 30 C 5.007642 10.206884 6.892920 7.015119 6.982978 31 C 8.182228 13.783055 10.531905 10.548467 10.483980 32 H 8.255642 5.243195 5.265779 5.582207 6.073057 33 H 4.971375 5.614061 5.501892 2.661932 3.335392 34 H 4.822411 2.565571 4.532981 2.426737 2.018791 35 H 8.185928 2.592536 4.546244 6.105064 5.844837 36 H 3.766390 6.151561 2.191492 3.379455 3.647754 37 H 2.419232 9.360756 7.662173 5.199505 5.118266 38 H 4.381994 11.146743 8.774732 7.129950 7.087651 39 H 6.740438 13.165990 10.441565 9.415698 9.352981 40 H 7.153256 11.820353 8.243076 9.035286 8.990489 41 H 4.964070 9.490070 5.967621 6.588448 6.569997 42 H 4.857281 6.198711 2.365392 3.300542 4.069642 43 H 3.844803 6.621931 3.922608 2.496821 3.445513 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 2.188327 1.351510 0.000000 9 N 7.950319 6.870614 6.000606 0.000000 10 N 15.511458 14.280768 13.489463 7.598667 0.000000 11 C 1.359393 1.320292 2.080235 7.936412 15.441361 12 C 1.320573 2.207605 1.346217 6.761293 14.288958 13 C 3.587465 2.428042 1.438836 4.645499 12.070359 14 C 4.254641 3.352117 2.457328 3.772933 11.363459 15 C 4.240589 3.171880 2.843587 4.691954 12.120407 16 C 4.073062 3.662818 3.396393 5.666612 13.040350 17 C 4.668986 4.211580 4.343031 6.743805 13.902170 18 C 5.383295 4.398793 4.828944 6.994824 13.902156 19 C 5.482007 3.973322 4.437836 6.254049 13.074652 20 C 4.930151 3.316410 3.464245 5.100221 12.195545 21 C 5.696862 4.549772 3.748292 2.375156 9.922536 22 C 6.680803 5.785754 4.821462 1.342918 8.896354 23 C 8.423781 7.917251 6.777720 2.307316 7.765574 24 C 8.820068 7.955681 6.964572 1.336947 6.853145 25 C 10.241160 9.257482 8.325475 2.434615 5.384255 26 C 11.228207 10.401261 9.384492 3.709676 4.830612 27 C 12.549304 11.623719 10.655590 4.852857 3.507052 28 C 12.961690 11.821868 10.976106 5.054681 2.592739 29 C 12.124818 10.835734 10.093001 4.216627 3.508668 30 C 10.755107 9.518044 8.744726 2.832657 4.830483 31 C 14.365905 13.171540 12.358089 6.452826 1.162933 32 H 2.151630 2.099196 3.122502 8.870309 16.335828 33 H 2.152417 3.232463 2.130964 6.569114 14.007495 34 H 3.910240 4.066574 3.541049 5.858708 13.251813 35 H 6.163460 5.272865 5.822440 7.951087 14.642924 36 H 6.195696 4.693920 4.160050 2.551379 9.720505 37 H 9.156861 8.822879 7.628549 3.342890 7.695225 38 H 11.066300 10.444383 9.336168 4.064768 5.631394 39 H 13.343920 12.517794 11.499543 5.816002 3.487972 40 H 12.631298 11.197992 10.564352 4.859732 3.489920 41 H 10.167949 8.793392 8.129304 2.476008 5.650483 42 H 4.212696 2.498558 2.051530 4.721185 11.907307 43 H 4.005150 3.239679 2.080955 4.564551 11.814495 11 12 13 14 15 11 C 0.000000 12 C 2.088750 0.000000 13 C 3.460668 2.511959 0.000000 14 C 4.247516 3.194063 1.550088 0.000000 15 C 3.960805 3.579128 2.535482 1.560259 0.000000 16 C 4.012856 3.660677 3.533240 2.555416 1.397072 17 C 4.389371 4.603738 4.662904 3.826946 2.396692 18 C 4.760041 5.379264 5.048554 4.357515 2.798304 19 C 4.684957 5.301262 4.399832 3.861009 2.428734 20 C 4.268310 4.460985 3.141518 2.585210 1.395312 21 C 5.595525 4.599398 2.495660 1.476562 2.449435 22 C 6.764082 5.481474 3.541573 2.560437 3.654275 23 C 8.769481 7.149309 5.574799 4.719039 5.891356 24 C 8.955242 7.574249 5.634013 4.780415 5.810195 25 C 10.313364 8.999797 6.954036 6.149737 7.089217 26 C 11.409548 9.951770 8.036195 7.274898 8.305459 27 C 12.675266 11.278855 9.279336 8.537824 9.504571 28 C 12.945747 11.731026 9.569696 8.827071 9.649929 29 C 11.997979 10.943375 8.687964 7.933252 8.632590 30 C 10.656909 9.572824 7.349914 6.559523 7.297637 31 C 14.317743 13.139952 10.943433 10.222330 11.005407 32 H 1.081528 3.132727 4.448388 5.200979 4.706081 33 H 3.149060 1.079616 2.838779 3.303506 3.988306 34 H 4.210853 3.434121 3.764269 2.778157 2.177579 35 H 5.499795 6.308834 6.118436 5.444985 3.885121 36 H 5.861229 5.208795 2.919194 2.197006 2.685043 37 H 9.608689 7.877500 6.485589 5.668393 6.857626 38 H 11.373244 9.770886 8.047222 7.312130 8.444765 39 H 13.537681 12.056264 10.141447 9.422412 10.441714 40 H 12.398233 11.497256 9.168842 8.436014 9.001868 41 H 9.963128 9.044144 6.753227 5.956916 6.551176 42 H 3.750374 3.337028 1.087642 2.183478 2.840811 43 H 4.126532 2.786784 1.092423 2.158476 3.472612 16 17 18 19 20 16 C 0.000000 17 C 1.388525 0.000000 18 C 2.435193 1.397792 0.000000 19 C 2.804972 2.398681 1.385387 0.000000 20 C 2.397996 2.727203 2.373147 1.369815 0.000000 21 C 3.584447 4.729471 5.032289 4.312587 3.017219 22 C 4.565276 5.761243 6.185216 5.563544 4.330846 23 C 6.535840 7.769188 8.370666 7.894234 6.710270 24 C 6.648059 7.778065 8.152784 7.506927 6.358470 25 C 7.963032 9.013763 9.273636 8.560284 7.480199 26 C 9.105855 10.203448 10.554006 9.895576 8.794951 27 C 10.336500 11.376868 11.640408 10.934580 9.885565 28 C 10.557307 11.492756 11.591761 10.801277 9.839134 29 C 9.597003 10.458195 10.445451 9.597979 8.689563 30 C 8.262116 9.174105 9.227028 8.403846 7.433398 31 C 11.920899 12.812686 12.852632 12.039090 11.125682 32 H 4.658774 4.740376 4.936721 4.947025 4.800099 33 H 4.000772 5.100662 6.034006 6.006468 5.071762 34 H 1.083568 2.134879 3.403670 3.887091 3.398306 35 H 3.400424 2.140293 1.090665 2.178258 3.381089 36 H 3.976017 4.902425 4.897555 3.942804 2.709945 37 H 7.400683 8.643173 9.322630 8.913286 7.741931 38 H 9.158886 10.327158 10.809944 10.232679 9.085817 39 H 11.231300 12.301728 12.623611 11.951823 10.885285 40 H 10.002006 10.761321 10.612140 9.708452 8.897291 41 H 7.570653 8.403794 8.345825 7.464450 6.546480 42 H 4.046723 4.993657 5.080630 4.178043 2.941366 43 H 4.385787 5.611327 6.095182 5.467165 4.175819 21 22 23 24 25 21 C 0.000000 22 C 1.380985 0.000000 23 C 3.789800 2.423974 0.000000 24 C 3.523081 2.222039 1.406087 0.000000 25 C 4.800457 3.603088 2.552849 1.469141 0.000000 26 C 6.011459 4.723172 3.019201 2.505409 1.401955 27 C 7.212065 5.982587 4.403339 3.774849 2.421507 28 C 7.409487 6.328126 5.212301 4.260441 2.791516 29 C 6.473165 5.550876 4.966891 3.755085 2.422084 30 C 5.107262 4.166654 3.791559 2.476333 1.402898 31 C 8.789653 7.742411 6.616528 5.690224 4.221322 32 H 6.510858 7.732857 9.799828 9.935246 11.271254 33 H 4.622820 5.257341 6.613091 7.216521 8.664996 34 H 3.903035 4.657891 6.335663 6.674650 8.051870 35 H 6.078820 7.200557 9.347828 9.100873 10.169751 36 H 1.084718 2.090539 4.458301 3.863676 4.920968 37 H 4.838920 3.488692 1.082341 2.238676 2.935800 38 H 6.187818 4.833565 2.716555 2.744111 2.167898 39 H 8.145607 6.871356 5.060539 4.653033 3.406584 40 H 6.961313 6.197562 5.913185 4.625297 3.407818 41 H 4.484316 3.781934 4.064875 2.667188 2.150920 42 H 2.683294 3.842970 6.014867 5.830795 7.023773 43 H 2.807338 3.482714 5.160565 5.363540 6.683310 26 27 28 29 30 26 C 0.000000 27 C 1.386795 0.000000 28 C 2.410247 1.401801 0.000000 29 C 2.795723 2.433007 1.402686 0.000000 30 C 2.421322 2.794520 2.409398 1.385647 0.000000 31 C 3.716300 2.449687 1.429806 2.451336 3.716057 32 H 12.402449 13.649509 13.866630 12.871617 11.546145 33 H 9.503833 10.860886 11.429876 10.751489 9.380293 34 H 9.082675 10.367109 10.725042 9.876171 8.521809 35 H 11.455800 12.502526 12.398432 11.226564 10.055834 36 H 6.239423 7.313862 7.307877 6.225897 4.927400 37 H 2.883777 4.214018 5.255331 5.294390 4.306252 38 H 1.084902 2.131722 3.386938 3.880483 3.411726 39 H 2.150014 1.084833 2.159226 3.414674 3.879322 40 H 3.880709 3.414504 2.159853 1.085014 2.149987 41 H 3.400335 3.879061 3.396957 2.147466 1.084618 42 H 8.183282 9.340392 9.487852 8.513897 7.231513 43 H 7.638109 8.901388 9.307740 8.549109 7.227559 31 32 33 34 35 31 C 0.000000 32 H 15.223253 0.000000 33 H 12.850584 4.165181 0.000000 34 H 12.115066 4.939283 3.520578 0.000000 35 H 13.620998 5.500529 6.987877 4.269412 0.000000 36 H 8.625483 6.675878 5.406807 4.531518 5.891930 37 H 6.586381 10.656415 7.235332 7.093304 10.287600 38 H 4.579333 12.400308 9.218065 9.010663 11.742049 39 H 2.671493 14.533075 11.572889 11.195793 13.492573 40 H 2.673362 13.218115 11.392000 10.380102 11.332444 41 H 4.595738 10.803242 8.961680 7.943168 9.152147 42 H 10.812180 4.593716 3.831133 4.507550 6.114213 43 H 10.685042 5.155661 2.776250 4.418799 7.172114 36 37 38 39 40 36 H 0.000000 37 H 5.538166 0.000000 38 H 6.586321 2.224168 0.000000 39 H 8.311881 4.661779 2.456424 0.000000 40 H 6.558868 6.318733 4.965427 4.308400 0.000000 41 H 4.130005 4.788945 4.305348 4.963881 2.482741 42 H 2.688408 6.986850 8.319738 10.250809 8.887456 43 H 3.386725 5.982318 7.549213 9.695477 9.118982 41 42 43 41 H 0.000000 42 H 6.541670 0.000000 43 H 6.766776 1.784443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402313 0.0577841 0.0549300 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1321734811 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0873966179 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-92500.chk" B after Tr= 0.001984 -0.001075 0.000557 Rot= 1.000000 0.000018 -0.000007 -0.000075 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3177 1115. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2794 91. Error on total polarization charges = 0.01000 SCF Done: E(RAPFD) = -1753.59117429 A.U. after 8 cycles NFock= 8 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 -0.000003567 -0.000002830 0.000019755 2 9 0.000005525 -0.000002680 -0.000000057 3 9 -0.000004717 -0.000012300 -0.000004465 4 8 -0.000014555 -0.000020577 0.000016361 5 1 0.000009367 0.000001870 -0.000014914 6 7 0.000011988 0.000004352 -0.000014895 7 7 0.000006837 -0.000013648 -0.000010216 8 7 0.000008752 -0.000012271 0.000002592 9 7 0.000001416 0.000005388 -0.000013740 10 7 0.000005319 0.000002043 0.000005000 11 6 -0.000008763 0.000017848 -0.000014207 12 6 -0.000014062 0.000005452 0.000021806 13 6 -0.000018571 -0.000002903 0.000008828 14 6 -0.000001829 0.000038866 -0.000002052 15 6 0.000002375 -0.000032885 0.000015197 16 6 0.000012007 0.000018990 0.000007331 17 6 -0.000012106 -0.000002205 -0.000014212 18 6 0.000004410 -0.000000008 0.000005986 19 6 -0.000000685 0.000003702 0.000007413 20 6 0.000012829 0.000020776 -0.000002458 21 6 0.000002111 -0.000017789 -0.000015286 22 6 -0.000001414 0.000005619 0.000000501 23 6 0.000007473 0.000003470 -0.000023922 24 6 -0.000008508 -0.000007463 0.000025234 25 6 0.000000988 0.000006213 -0.000002545 26 6 -0.000000074 -0.000005912 -0.000010377 27 6 -0.000002360 0.000005265 0.000010447 28 6 0.000007075 -0.000005687 -0.000004155 29 6 -0.000002359 0.000007843 0.000005589 30 6 0.000006361 -0.000008402 -0.000004140 31 6 -0.000010785 -0.000003870 -0.000004530 32 1 0.000001177 -0.000000834 -0.000002982 33 1 0.000000682 0.000003174 0.000004702 34 1 -0.000006358 -0.000002645 -0.000000204 35 1 -0.000003656 -0.000000132 0.000000208 36 1 0.000002598 0.000003824 0.000002316 37 1 0.000000985 -0.000002381 -0.000001228 38 1 -0.000003842 0.000000317 0.000001749 39 1 -0.000000127 -0.000000822 -0.000002352 40 1 0.000001403 -0.000002068 -0.000001057 41 1 -0.000000878 0.000001295 0.000001394 42 1 0.000005793 0.000000248 -0.000000684 43 1 0.000001748 0.000003757 0.000002271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038866 RMS 0.000009777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026018 RMS 0.000005340 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= -4.27D-08 DEPred=-2.78D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 4.91D-03 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00377 0.00514 0.00987 0.01164 Eigenvalues --- 0.01305 0.01529 0.01558 0.01749 0.01793 Eigenvalues --- 0.01820 0.01862 0.02012 0.02033 0.02062 Eigenvalues --- 0.02067 0.02123 0.02127 0.02134 0.02165 Eigenvalues --- 0.02166 0.02176 0.02195 0.02200 0.02213 Eigenvalues --- 0.02285 0.02338 0.02368 0.02436 0.02459 Eigenvalues --- 0.02501 0.02549 0.02625 0.03488 0.05457 Eigenvalues --- 0.05528 0.06006 0.06397 0.07184 0.07637 Eigenvalues --- 0.07911 0.08453 0.09379 0.11990 0.12826 Eigenvalues --- 0.15676 0.15780 0.15953 0.15998 0.16001 Eigenvalues --- 0.16003 0.16008 0.16038 0.16081 0.16098 Eigenvalues --- 0.16318 0.16735 0.20406 0.22051 0.22570 Eigenvalues --- 0.22739 0.22997 0.23584 0.23682 0.23843 Eigenvalues --- 0.24024 0.24224 0.24824 0.24989 0.25056 Eigenvalues --- 0.25124 0.25170 0.25689 0.25897 0.26507 Eigenvalues --- 0.27361 0.29002 0.32748 0.33657 0.34377 Eigenvalues --- 0.34691 0.34906 0.35030 0.35262 0.35306 Eigenvalues --- 0.35332 0.35380 0.35394 0.35641 0.35733 Eigenvalues --- 0.35857 0.35961 0.36512 0.37227 0.40285 Eigenvalues --- 0.40926 0.41334 0.41595 0.42147 0.42335 Eigenvalues --- 0.43232 0.44457 0.44763 0.45401 0.45696 Eigenvalues --- 0.46405 0.46544 0.46854 0.47683 0.48556 Eigenvalues --- 0.49189 0.50031 0.51500 0.52255 0.53909 Eigenvalues --- 0.53969 0.54653 0.55861 0.56956 0.58039 Eigenvalues --- 0.60824 0.78661 1.26325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.90200334D-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)= 0.00289281 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35900 0.00000 0.00011 -0.00000 0.00011 3.35911 R2 3.18216 -0.00002 0.00004 -0.00004 0.00000 3.18216 R3 2.55217 -0.00000 -0.00001 0.00000 -0.00001 2.55217 R4 2.60025 -0.00001 0.00013 -0.00002 0.00011 2.60036 R5 1.82761 -0.00001 -0.00001 -0.00000 -0.00002 1.82760 R6 2.66592 0.00002 0.00004 0.00003 0.00007 2.66599 R7 2.56888 0.00000 -0.00000 0.00000 0.00000 2.56888 R8 2.49552 0.00003 -0.00005 0.00002 -0.00003 2.49549 R9 2.55398 0.00001 -0.00002 0.00001 -0.00002 2.55397 R10 2.49499 -0.00000 0.00000 -0.00000 0.00000 2.49499 R11 2.54398 -0.00001 0.00002 -0.00001 0.00001 2.54399 R12 2.71901 0.00001 -0.00002 0.00001 -0.00001 2.71899 R13 2.53775 -0.00000 -0.00007 0.00001 -0.00006 2.53769 R14 2.52646 0.00001 0.00002 -0.00000 0.00002 2.52649 R15 2.19763 0.00000 0.00001 0.00000 0.00001 2.19763 R16 2.04379 0.00000 -0.00001 0.00000 -0.00001 2.04379 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04017 R18 2.92924 -0.00000 -0.00010 0.00003 -0.00007 2.92917 R19 2.05535 0.00000 -0.00002 0.00001 -0.00001 2.05533 R20 2.06438 -0.00000 -0.00000 -0.00000 -0.00001 2.06437 R21 2.94846 -0.00002 0.00009 -0.00008 0.00001 2.94847 R22 2.79030 -0.00001 0.00009 -0.00002 0.00007 2.79037 R23 2.64008 -0.00001 0.00003 -0.00002 0.00001 2.64009 R24 2.63676 0.00001 -0.00002 0.00001 -0.00001 2.63675 R25 2.62393 0.00000 -0.00003 0.00001 -0.00002 2.62392 R26 2.04765 0.00000 -0.00002 0.00001 -0.00001 2.04764 R27 2.64144 0.00000 0.00005 -0.00000 0.00004 2.64149 R28 2.61800 0.00001 -0.00002 0.00001 -0.00001 2.61799 R29 2.06106 0.00000 -0.00001 0.00000 -0.00001 2.06105 R30 2.58857 -0.00000 -0.00005 0.00000 -0.00005 2.58852 R31 2.60968 -0.00000 0.00003 -0.00001 0.00002 2.60970 R32 2.04982 0.00000 -0.00002 0.00001 -0.00001 2.04981 R33 2.65712 0.00000 -0.00003 0.00001 -0.00001 2.65711 R34 2.04533 0.00000 -0.00002 0.00000 -0.00002 2.04531 R35 2.77627 -0.00000 0.00006 -0.00001 0.00005 2.77632 R36 2.64931 -0.00000 0.00002 0.00000 0.00002 2.64933 R37 2.65109 -0.00000 0.00003 -0.00000 0.00003 2.65112 R38 2.62066 0.00001 -0.00001 0.00000 -0.00001 2.62066 R39 2.05017 -0.00000 -0.00001 -0.00000 -0.00002 2.05015 R40 2.64902 -0.00000 0.00001 -0.00000 0.00001 2.64903 R41 2.05004 -0.00000 -0.00000 -0.00000 -0.00001 2.05003 R42 2.65069 0.00000 0.00000 0.00000 0.00000 2.65070 R43 2.70194 0.00000 -0.00003 0.00000 -0.00003 2.70191 R44 2.61849 0.00000 -0.00002 0.00000 -0.00002 2.61847 R45 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R46 2.04963 -0.00000 -0.00001 -0.00000 -0.00001 2.04962 A1 1.55084 0.00000 -0.00002 -0.00000 -0.00002 1.55081 A2 1.90280 0.00000 0.00002 -0.00000 0.00002 1.90282 A3 1.78723 0.00000 0.00001 -0.00001 -0.00000 1.78722 A4 1.78472 0.00002 -0.00002 0.00001 -0.00001 1.78471 A5 1.91696 -0.00001 0.00002 -0.00002 0.00000 1.91696 A6 2.11049 0.00001 -0.00003 0.00001 -0.00002 2.11047 A7 2.24796 -0.00000 0.00008 -0.00002 0.00006 2.24802 A8 1.95521 0.00000 0.00007 -0.00000 0.00007 1.95527 A9 2.01096 -0.00001 0.00001 -0.00000 0.00001 2.01097 A10 2.15097 0.00000 0.00002 -0.00001 0.00001 2.15098 A11 2.12122 0.00001 -0.00003 0.00001 -0.00002 2.12120 A12 1.92480 0.00000 -0.00001 0.00001 0.00000 1.92481 A13 2.21982 0.00001 0.00001 0.00001 0.00001 2.21983 A14 2.13857 -0.00001 0.00000 -0.00002 -0.00002 2.13855 A15 1.92938 0.00000 -0.00002 -0.00001 -0.00003 1.92935 A16 1.88105 -0.00000 -0.00001 -0.00000 -0.00001 1.88104 A17 1.91700 0.00000 0.00003 0.00001 0.00004 1.91704 A18 1.92890 0.00000 0.00002 0.00001 0.00003 1.92893 A19 1.89002 -0.00000 -0.00006 0.00002 -0.00004 1.88998 A20 1.91768 -0.00000 0.00004 -0.00002 0.00002 1.91770 A21 1.82799 0.00000 -0.00013 0.00004 -0.00009 1.82790 A22 1.95602 0.00000 -0.00003 -0.00002 -0.00005 1.95597 A23 1.95948 0.00000 0.00010 -0.00000 0.00009 1.95957 A24 1.90606 0.00000 0.00010 -0.00004 0.00006 1.90612 A25 1.93845 0.00000 0.00018 -0.00007 0.00011 1.93856 A26 1.87613 -0.00000 -0.00020 0.00008 -0.00012 1.87601 A27 2.08492 0.00001 -0.00003 0.00003 -0.00001 2.08492 A28 2.12786 -0.00001 0.00005 -0.00002 0.00003 2.12789 A29 2.06570 -0.00000 -0.00002 -0.00000 -0.00002 2.06568 A30 2.07205 0.00001 0.00001 0.00001 0.00002 2.07207 A31 2.13379 0.00000 -0.00007 0.00001 -0.00007 2.13373 A32 2.07570 -0.00001 0.00006 -0.00001 0.00005 2.07575 A33 2.06528 -0.00000 0.00003 -0.00001 0.00001 2.06530 A34 2.09045 0.00001 -0.00003 0.00002 -0.00000 2.09044 A35 2.12667 -0.00001 -0.00000 -0.00001 -0.00001 2.12666 A36 2.07780 0.00000 -0.00002 0.00001 -0.00001 2.07778 A37 2.06173 -0.00000 -0.00002 -0.00000 -0.00003 2.06171 A38 2.14284 0.00000 0.00005 -0.00000 0.00004 2.14288 A39 2.07576 -0.00000 0.00002 -0.00001 0.00001 2.07577 A40 2.04786 -0.00001 0.00001 -0.00002 -0.00001 2.04785 A41 2.08949 0.00001 -0.00005 0.00003 -0.00002 2.08947 A42 2.14473 0.00000 0.00003 -0.00000 0.00003 2.14476 A43 2.22092 0.00002 -0.00004 0.00004 0.00000 2.22092 A44 2.04755 -0.00001 -0.00006 -0.00000 -0.00006 2.04749 A45 2.01468 -0.00001 0.00010 -0.00004 0.00006 2.01474 A46 1.96839 -0.00000 -0.00004 0.00000 -0.00003 1.96836 A47 2.19499 0.00001 -0.00005 0.00003 -0.00002 2.19496 A48 2.11831 -0.00000 0.00009 -0.00003 0.00006 2.11836 A49 1.95183 0.00001 0.00003 0.00002 0.00005 1.95188 A50 2.10171 -0.00001 -0.00009 -0.00002 -0.00010 2.10161 A51 2.22953 -0.00000 0.00006 0.00000 0.00006 2.22960 A52 1.99842 -0.00001 -0.00004 -0.00001 -0.00005 1.99837 A53 2.09951 -0.00000 -0.00002 -0.00001 -0.00003 2.09948 A54 2.18517 0.00001 0.00007 0.00002 0.00009 2.18526 A55 2.12082 -0.00000 0.00012 -0.00001 0.00011 2.12093 A56 2.07896 -0.00000 -0.00005 0.00000 -0.00005 2.07892 A57 2.08339 0.00000 -0.00007 0.00000 -0.00006 2.08333 A58 2.10356 -0.00000 0.00003 -0.00000 0.00003 2.10359 A59 2.10823 0.00000 0.00008 0.00001 0.00010 2.10833 A60 2.07133 -0.00000 -0.00011 -0.00001 -0.00012 2.07121 A61 2.08759 -0.00000 0.00002 -0.00000 0.00002 2.08761 A62 2.10134 -0.00000 -0.00001 -0.00001 -0.00001 2.10133 A63 2.09425 0.00000 -0.00002 0.00001 -0.00001 2.09425 A64 2.10047 0.00000 -0.00004 0.00001 -0.00003 2.10044 A65 2.09073 -0.00000 0.00001 -0.00000 0.00001 2.09074 A66 2.09198 -0.00000 0.00003 -0.00000 0.00002 2.09200 A67 2.08670 -0.00000 0.00002 -0.00001 0.00001 2.08670 A68 2.09373 0.00000 -0.00001 0.00001 0.00000 2.09373 A69 2.10276 0.00000 -0.00001 -0.00000 -0.00001 2.10275 A70 2.10465 0.00000 0.00004 0.00000 0.00004 2.10469 A71 2.07941 0.00000 -0.00004 0.00001 -0.00003 2.07938 A72 2.09913 -0.00000 0.00000 -0.00001 -0.00001 2.09911 A73 3.14182 0.00000 -0.00000 0.00001 0.00001 3.14183 A74 3.14133 0.00001 -0.00022 0.00011 -0.00011 3.14122 D1 -0.00833 0.00000 -0.00010 0.00022 0.00012 -0.00820 D2 3.07485 0.00000 -0.00012 0.00020 0.00009 3.07494 D3 0.00137 -0.00000 0.00013 -0.00022 -0.00009 0.00128 D4 3.12833 0.00000 0.00042 -0.00003 0.00039 3.12872 D5 -2.88526 0.00001 -0.00095 0.00048 -0.00048 -2.88574 D6 -0.82091 0.00001 -0.00093 0.00045 -0.00048 -0.82139 D7 1.29273 0.00001 -0.00114 0.00054 -0.00061 1.29213 D8 0.00327 0.00001 -0.00012 0.00003 -0.00009 0.00318 D9 3.13563 0.00000 -0.00000 0.00006 0.00006 3.13568 D10 -0.01065 -0.00000 0.00017 -0.00016 0.00001 -0.01064 D11 3.13049 -0.00000 -0.00006 0.00004 -0.00001 3.13047 D12 -0.01168 0.00000 0.00008 -0.00020 -0.00011 -0.01179 D13 -3.03088 0.00000 -0.00048 0.00001 -0.00047 -3.03135 D14 0.00519 -0.00000 0.00003 0.00010 0.00013 0.00532 D15 -3.12734 0.00000 -0.00009 0.00008 -0.00002 -3.12735 D16 0.01481 0.00000 -0.00017 0.00024 0.00007 0.01487 D17 -3.12636 -0.00000 0.00005 0.00005 0.00009 -3.12627 D18 3.02161 0.00000 0.00045 0.00001 0.00045 3.02206 D19 -0.11955 -0.00000 0.00066 -0.00018 0.00048 -0.11908 D20 1.75530 0.00000 0.00024 -0.00012 0.00013 1.75542 D21 -0.35444 -0.00000 0.00024 -0.00012 0.00011 -0.35433 D22 -2.44330 0.00000 0.00018 -0.00010 0.00008 -2.44322 D23 -1.23840 0.00000 -0.00043 0.00013 -0.00030 -1.23870 D24 2.93504 -0.00000 -0.00044 0.00013 -0.00031 2.93473 D25 0.84619 0.00000 -0.00050 0.00015 -0.00035 0.84584 D26 0.01321 -0.00000 0.00003 -0.00015 -0.00012 0.01309 D27 -3.07288 -0.00000 0.00005 -0.00014 -0.00008 -3.07296 D28 -0.01237 0.00000 0.00007 -0.00002 0.00005 -0.01232 D29 -3.14106 0.00000 -0.00024 0.00001 -0.00022 -3.14129 D30 1.20728 0.00000 -0.00002 -0.00009 -0.00010 1.20718 D31 -0.89069 -0.00000 0.00004 -0.00007 -0.00003 -0.89071 D32 -2.95682 0.00000 0.00012 -0.00011 0.00001 -2.95680 D33 -2.99487 -0.00000 -0.00002 -0.00009 -0.00011 -2.99498 D34 1.19034 -0.00000 0.00003 -0.00007 -0.00004 1.19031 D35 -0.87578 0.00000 0.00011 -0.00011 0.00000 -0.87578 D36 -0.89352 -0.00000 -0.00000 -0.00010 -0.00010 -0.89362 D37 -2.99149 -0.00000 0.00005 -0.00008 -0.00003 -2.99152 D38 1.22557 0.00000 0.00013 -0.00012 0.00001 1.22558 D39 -0.08544 -0.00000 0.00027 -0.00001 0.00026 -0.08518 D40 -3.12127 -0.00000 0.00031 -0.00002 0.00030 -3.12098 D41 1.93201 0.00000 0.00015 0.00001 0.00016 1.93217 D42 -1.10383 0.00000 0.00020 -0.00000 0.00020 -1.10363 D43 -2.24649 0.00000 0.00031 -0.00005 0.00026 -2.24623 D44 1.00086 -0.00000 0.00035 -0.00006 0.00030 1.00116 D45 0.14701 -0.00000 0.00010 0.00017 0.00027 0.14727 D46 -3.00393 -0.00000 0.00020 0.00007 0.00027 -3.00366 D47 -1.89312 -0.00000 0.00008 0.00017 0.00025 -1.89287 D48 1.23913 -0.00000 0.00018 0.00007 0.00025 1.23938 D49 2.30594 -0.00000 -0.00002 0.00020 0.00018 2.30613 D50 -0.84499 -0.00000 0.00009 0.00010 0.00019 -0.84481 D51 -3.06570 -0.00000 0.00015 -0.00006 0.00009 -3.06561 D52 0.01372 0.00000 0.00010 0.00001 0.00011 0.01383 D53 -0.02610 -0.00000 0.00011 -0.00005 0.00006 -0.02604 D54 3.05332 0.00000 0.00006 0.00002 0.00008 3.05339 D55 0.01726 0.00000 -0.00013 -0.00004 -0.00018 0.01708 D56 3.10824 0.00001 -0.00036 0.00017 -0.00019 3.10805 D57 -3.01970 -0.00000 -0.00009 -0.00006 -0.00014 -3.01984 D58 0.07128 0.00000 -0.00031 0.00016 -0.00016 0.07113 D59 3.13637 -0.00000 0.00010 -0.00002 0.00008 3.13645 D60 -0.04787 -0.00000 0.00009 -0.00006 0.00003 -0.04785 D61 0.05485 -0.00000 0.00015 -0.00009 0.00007 0.05492 D62 -3.12939 -0.00000 0.00014 -0.00012 0.00002 -3.12937 D63 -3.10532 0.00000 -0.00011 0.00003 -0.00008 -3.10540 D64 0.07837 0.00000 -0.00012 0.00002 -0.00010 0.07827 D65 0.07953 0.00000 -0.00010 0.00007 -0.00004 0.07949 D66 -3.01997 0.00000 -0.00011 0.00006 -0.00005 -3.02002 D67 -0.03496 -0.00000 -0.00009 0.00004 -0.00005 -0.03501 D68 3.06248 -0.00000 -0.00009 0.00005 -0.00004 3.06244 D69 3.04969 0.00000 0.00007 0.00007 0.00014 3.04983 D70 -0.04013 -0.00000 0.00030 -0.00015 0.00015 -0.03998 D71 0.06190 -0.00000 0.00022 -0.00008 0.00014 0.06203 D72 3.14041 0.00000 0.00019 -0.00010 0.00009 3.14050 D73 -3.07050 -0.00000 0.00012 0.00001 0.00013 -3.07037 D74 0.00801 0.00000 0.00009 -0.00000 0.00009 0.00810 D75 0.00592 0.00000 -0.00015 0.00019 0.00004 0.00596 D76 3.13388 0.00000 0.00018 0.00016 0.00033 3.13421 D77 -3.11972 -0.00000 -0.00046 -0.00002 -0.00048 -3.12019 D78 0.00825 -0.00000 -0.00013 -0.00005 -0.00019 0.00806 D79 -2.98872 -0.00001 -0.00455 -0.00046 -0.00501 -2.99373 D80 0.14993 -0.00001 -0.00452 -0.00045 -0.00497 0.14497 D81 0.16724 -0.00001 -0.00489 -0.00042 -0.00531 0.16192 D82 -2.97729 -0.00001 -0.00486 -0.00041 -0.00528 -2.98257 D83 -3.14034 -0.00000 -0.00010 -0.00001 -0.00011 -3.14045 D84 0.01344 -0.00000 -0.00044 -0.00005 -0.00049 0.01295 D85 0.00420 -0.00000 -0.00012 -0.00002 -0.00015 0.00405 D86 -3.12521 -0.00000 -0.00047 -0.00006 -0.00053 -3.12574 D87 3.14042 0.00000 0.00011 0.00001 0.00013 3.14054 D88 0.00104 0.00000 0.00002 0.00000 0.00002 0.00106 D89 -0.00405 0.00000 0.00014 0.00003 0.00016 -0.00388 D90 3.13975 0.00000 0.00004 0.00002 0.00006 3.13981 D91 -0.00152 0.00000 0.00001 0.00000 0.00001 -0.00150 D92 -3.13907 -0.00000 -0.00008 -0.00001 -0.00009 -3.13915 D93 3.12814 0.00000 0.00035 0.00004 0.00039 3.12853 D94 -0.00941 0.00000 0.00026 0.00003 0.00029 -0.00912 D95 -0.00136 0.00000 0.00009 0.00002 0.00011 -0.00126 D96 -3.14115 -0.00000 0.00007 0.00001 0.00008 -3.14107 D97 3.13620 0.00000 0.00018 0.00003 0.00021 3.13641 D98 -0.00359 0.00000 0.00016 0.00002 0.00018 -0.00341 D99 0.00151 -0.00000 -0.00008 -0.00001 -0.00009 0.00142 D100 3.14141 -0.00000 -0.00000 -0.00001 -0.00001 3.14140 D101 3.14130 0.00000 -0.00006 -0.00001 -0.00007 3.14124 D102 -0.00198 0.00000 0.00001 -0.00000 0.00001 -0.00197 D103 0.00121 -0.00000 -0.00004 -0.00001 -0.00005 0.00117 D104 3.14057 -0.00000 0.00006 0.00000 0.00006 3.14063 D105 -3.13868 -0.00000 -0.00011 -0.00001 -0.00012 -3.13880 D106 0.00068 -0.00000 -0.00001 -0.00000 -0.00002 0.00066 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.017735 0.000006 NO RMS Displacement 0.002893 0.000004 NO Predicted change in Energy=-4.951080D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176009 5.337582 7.760229 2 9 0 -0.063135 7.408548 1.230466 3 9 0 2.947472 10.139059 4.858512 4 8 0 2.658530 5.910270 5.073915 5 1 0 1.709736 5.734248 5.009643 6 7 0 4.862882 6.185943 1.581985 7 7 0 4.827272 8.204004 2.605115 8 7 0 4.671392 7.209358 3.506747 9 7 0 1.849320 7.718589 8.777858 10 7 0 -0.032105 9.144358 16.000494 11 6 0 4.941374 7.538486 1.470548 12 6 0 4.684167 6.018211 2.879599 13 6 0 4.373741 7.499965 4.884129 14 6 0 2.862545 7.303096 5.167305 15 6 0 2.034259 8.089472 4.104299 16 6 0 1.298379 7.385092 3.148188 17 6 0 0.640952 8.097691 2.154222 18 6 0 0.650248 9.495043 2.119495 19 6 0 1.412220 10.185928 3.047589 20 6 0 2.100834 9.479099 3.997599 21 6 0 2.497751 7.834377 6.495843 22 6 0 2.161965 7.109745 7.622478 23 6 0 1.769598 5.494550 9.386819 24 6 0 1.637743 6.842325 9.765205 25 6 0 1.282716 7.313483 11.110723 26 6 0 1.226508 6.436685 12.203227 27 6 0 0.887684 6.903487 13.464371 28 6 0 0.601366 8.263718 13.645622 29 6 0 0.657748 9.150537 12.560308 30 6 0 0.997199 8.673295 11.304520 31 6 0 0.252230 8.749252 14.944337 32 1 0 5.094754 8.047876 0.528904 33 1 0 4.561130 5.083648 3.405924 34 1 0 1.269830 6.302197 3.122986 35 1 0 0.021029 9.995245 1.382324 36 1 0 2.496787 8.912219 6.617731 37 1 0 1.628571 4.616374 10.003551 38 1 0 1.457121 5.383464 12.082651 39 1 0 0.847033 6.223572 14.308715 40 1 0 0.434757 10.202117 12.707635 41 1 0 1.043408 9.348651 10.457086 42 1 0 4.666838 8.529427 5.077129 43 1 0 4.935139 6.825714 5.534973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206974 0.000000 3 F 5.662976 5.448133 0.000000 4 O 2.788742 4.942104 4.244118 0.000000 5 H 2.817886 4.497613 4.577902 0.967122 0.000000 6 N 6.790413 5.087629 5.480105 4.138688 4.679230 7 N 6.466898 5.141836 3.515094 4.007446 4.647631 8 N 5.274713 5.257078 3.658185 2.862736 3.634013 9 N 2.609883 7.792093 4.735597 4.200480 4.261049 10 N 9.341803 14.871709 11.576315 11.708500 11.638801 11 C 7.214660 5.011948 4.713484 4.565820 5.120932 12 C 5.529436 5.214360 4.890153 2.988290 3.669463 13 C 4.216382 5.748345 2.999953 2.346294 3.198504 14 C 3.325332 4.906059 2.853989 1.410783 1.953230 15 C 4.578080 3.622380 2.367193 2.465520 2.544021 16 C 5.121860 2.352005 3.637176 2.780923 2.521807 17 C 6.434432 1.350548 4.098829 4.168937 3.857666 18 C 7.171493 2.377550 3.632384 5.060869 4.859943 19 C 6.804323 3.632140 2.374581 4.892907 4.873974 20 C 5.595999 4.077617 1.376050 3.769087 3.898858 21 C 2.817122 5.870575 2.862632 2.397898 2.690780 22 C 1.777564 6.774818 4.175317 2.860155 2.987207 23 C 1.683925 8.576036 6.592755 4.423140 4.384144 24 C 2.563963 8.720972 6.054707 4.890698 4.883481 25 C 3.990985 9.971951 7.060129 6.348615 6.316605 26 C 4.674378 11.090950 8.403222 7.290740 7.243935 27 C 6.053848 12.281188 9.421914 8.632620 8.574691 28 C 6.758670 12.462302 9.286249 9.123859 9.066799 29 C 6.315417 11.485622 8.095534 8.399317 8.354056 30 C 5.007851 10.208352 6.892245 7.015323 6.983637 31 C 8.182410 13.782859 10.531845 10.548713 10.483928 32 H 8.255715 5.244496 5.265868 5.582264 6.073568 33 H 4.971243 5.614411 5.501917 2.661839 3.335512 34 H 4.822413 2.565626 4.532995 2.426566 2.018801 35 H 8.186296 2.592517 4.546277 6.105021 5.845106 36 H 3.766462 6.151166 2.191598 3.379530 3.647588 37 H 2.419157 9.360829 7.662309 5.199643 5.118139 38 H 4.382036 11.143700 8.776390 7.130448 7.086206 39 H 6.740462 13.163327 10.442664 9.416008 9.351815 40 H 7.153495 11.822746 8.241750 9.035419 8.991469 41 H 4.964322 9.493100 5.966090 6.588597 6.571342 42 H 4.857071 6.198857 2.365360 3.300499 4.069648 43 H 3.844360 6.622025 3.922585 2.496710 3.445358 6 7 8 9 10 6 N 0.000000 7 N 2.262881 0.000000 8 N 2.188322 1.351502 0.000000 9 N 7.950544 6.870704 6.000668 0.000000 10 N 15.511496 14.280546 13.489286 7.598622 0.000000 11 C 1.359393 1.320294 2.080221 7.936625 15.441297 12 C 1.320559 2.207603 1.346220 6.761442 14.288943 13 C 3.587488 2.428017 1.438830 4.645602 12.070173 14 C 4.254868 3.352104 2.457269 3.772976 11.363416 15 C 4.241061 3.172001 2.843614 4.691898 12.120317 16 C 4.073896 3.663144 3.396566 5.666386 13.040206 17 C 4.669789 4.211873 4.343144 6.743621 13.902078 18 C 5.383804 4.398879 4.828915 6.994809 13.902184 19 C 5.482239 3.973208 4.437679 6.254182 13.074735 20 C 4.930413 3.316374 3.464163 5.100346 12.195531 21 C 5.697120 4.549841 3.748341 2.375176 9.922430 22 C 6.681012 5.785775 4.821451 1.342885 8.896334 23 C 8.423887 7.917198 6.777627 2.307280 7.765818 24 C 8.820286 7.955762 6.964628 1.336959 6.853217 25 C 10.241375 9.257551 8.325528 2.434627 5.384304 26 C 11.229287 10.402532 9.385788 3.710031 4.830615 27 C 12.550226 11.624764 10.656654 4.853096 3.507055 28 C 12.961829 11.821787 10.976046 5.054670 2.592727 29 C 12.124172 10.834515 10.091803 4.216307 3.508677 30 C 10.754446 9.516792 8.743459 2.832242 4.830480 31 C 14.365971 13.171360 12.357943 6.452785 1.162937 32 H 2.151636 2.099184 3.122482 8.870541 16.335760 33 H 2.152409 3.232453 2.130955 6.569209 14.007511 34 H 3.911294 4.066995 3.541304 5.858289 13.251533 35 H 6.163943 5.272924 5.822389 7.951083 14.643009 36 H 6.195944 4.694019 4.160152 2.551493 9.720362 37 H 9.156805 8.822677 7.628289 3.342872 7.695701 38 H 11.068296 10.446868 9.338713 4.065500 5.631306 39 H 13.345341 12.519532 11.501305 5.816360 3.487978 40 H 12.630045 11.195872 10.562293 4.859223 3.489948 41 H 10.166539 8.790977 8.126872 2.475157 5.650473 42 H 4.212645 2.498498 2.051513 4.721362 11.907062 43 H 4.005077 3.239658 2.080973 4.564626 11.814261 11 12 13 14 15 11 C 0.000000 12 C 2.088736 0.000000 13 C 3.460669 2.511992 0.000000 14 C 4.247700 3.194188 1.550051 0.000000 15 C 3.961256 3.579389 2.535513 1.560264 0.000000 16 C 4.013654 3.661156 3.533346 2.555420 1.397076 17 C 4.390187 4.604128 4.662980 3.826947 2.396701 18 C 4.760568 5.379463 5.048558 4.357526 2.798315 19 C 4.685182 5.301294 4.399759 3.861004 2.428723 20 C 4.268563 4.461085 3.141498 2.585228 1.395306 21 C 5.595752 4.599576 2.495755 1.476600 2.449363 22 C 6.764257 5.481592 3.541578 2.560483 3.654279 23 C 8.769561 7.149325 5.574717 4.719076 5.891408 24 C 8.955443 7.574393 5.634099 4.780495 5.810202 25 C 10.313553 8.999944 6.954112 6.149811 7.089213 26 C 11.410723 9.952918 8.037713 7.275403 8.305227 27 C 12.676254 11.279822 9.280567 8.538212 9.504322 28 C 12.945813 11.731105 9.569634 8.827094 9.649890 29 C 11.997122 10.942561 8.686582 7.932884 8.632770 30 C 10.656046 9.571964 7.348411 6.559144 7.297912 31 C 14.317718 13.139961 10.943279 10.222303 11.005333 32 H 1.081525 3.132713 4.448376 5.201175 4.706571 33 H 3.149047 1.079613 2.838802 3.303575 3.988457 34 H 4.211792 3.434761 3.764377 2.778089 2.177540 35 H 5.500294 6.309001 6.118428 5.444994 3.885127 36 H 5.861454 5.208987 2.919382 2.196996 2.684805 37 H 9.608618 7.877341 6.485332 5.668372 6.857708 38 H 11.375450 9.773070 8.050153 7.313154 8.444505 39 H 13.539246 12.057797 10.143454 9.423006 10.441321 40 H 12.396639 11.495775 9.166486 8.435346 9.002170 41 H 9.961360 9.042415 6.750303 5.956117 6.551733 42 H 3.750302 3.337012 1.087634 2.183460 2.840850 43 H 4.126456 2.786765 1.092419 2.158407 3.472610 16 17 18 19 20 16 C 0.000000 17 C 1.388516 0.000000 18 C 2.435196 1.397814 0.000000 19 C 2.804954 2.398685 1.385382 0.000000 20 C 2.397978 2.727193 2.373127 1.369787 0.000000 21 C 3.584291 4.729345 5.032246 4.312612 3.017263 22 C 4.565179 5.761192 6.185286 5.563688 4.330973 23 C 6.535803 7.769212 8.370836 7.894466 6.710443 24 C 6.647907 7.777956 8.152849 7.507124 6.358641 25 C 7.962872 9.013642 9.273694 8.560481 7.480357 26 C 9.104854 10.202173 10.553070 9.895303 8.795059 27 C 10.335581 11.375697 11.639534 10.934300 9.885610 28 C 10.557174 11.492668 11.591815 10.801421 9.839203 29 C 9.597666 10.459225 10.446498 9.598598 8.689674 30 C 8.262925 9.175303 9.228236 8.404594 7.433601 31 C 11.920759 12.812599 12.852673 12.039196 11.125696 32 H 4.659656 4.741359 4.937398 4.947332 4.800395 33 H 4.001077 5.100884 6.034096 6.006439 5.071798 34 H 1.083564 2.134898 3.403695 3.887071 3.398267 35 H 3.400412 2.140290 1.090660 2.178274 3.381073 36 H 3.975679 4.902090 4.897297 3.942655 2.709838 37 H 7.400731 8.643317 9.322922 8.913593 7.742131 38 H 9.157311 10.325060 10.808358 10.232205 9.086070 39 H 11.229880 12.299858 12.622137 11.951262 10.885293 40 H 10.003225 10.763162 10.613911 9.709387 8.897376 41 H 7.572355 8.406213 8.348139 7.465768 6.546765 42 H 4.046830 4.993750 5.080651 4.177986 2.941367 43 H 4.385849 5.611367 6.095170 5.467090 4.175794 21 22 23 24 25 21 C 0.000000 22 C 1.380996 0.000000 23 C 3.789821 2.423986 0.000000 24 C 3.523139 2.222071 1.406079 0.000000 25 C 4.800495 3.603115 2.552922 1.469167 0.000000 26 C 6.011975 4.723490 3.019059 2.505516 1.401963 27 C 7.212438 5.982813 4.403329 3.774938 2.421530 28 C 7.409450 6.328143 5.212529 4.260525 2.791577 29 C 6.472683 5.550646 4.967241 3.755108 2.422117 30 C 5.106742 4.166390 3.791912 2.476336 1.402914 31 C 8.789563 7.742396 6.616759 5.690293 4.221367 32 H 6.511096 7.733054 9.799939 9.935468 11.271461 33 H 4.622948 5.257413 6.613063 7.216619 8.665107 34 H 3.902759 4.657624 6.335430 6.674292 8.051509 35 H 6.078781 7.200641 9.348032 9.100954 10.169830 36 H 1.084713 2.090583 4.458377 3.863808 4.921067 37 H 4.838908 3.488684 1.082330 2.238694 2.935957 38 H 6.188886 4.834252 2.716154 2.744350 2.167956 39 H 8.146198 6.871690 5.060401 4.653124 3.406594 40 H 6.960496 6.197164 5.913612 4.625287 3.407840 41 H 4.483256 3.781385 4.065332 2.667134 2.150911 42 H 2.683428 3.843006 6.014808 5.830934 7.023892 43 H 2.807407 3.482649 5.160366 5.363577 6.683344 26 27 28 29 30 26 C 0.000000 27 C 1.386791 0.000000 28 C 2.410261 1.401805 0.000000 29 C 2.795709 2.432989 1.402689 0.000000 30 C 2.421298 2.794490 2.409398 1.385637 0.000000 31 C 3.716298 2.449684 1.429790 2.451341 3.716049 32 H 12.403592 13.650471 13.866702 12.870802 11.545345 33 H 9.504891 10.861785 11.429961 10.750755 9.379498 34 H 9.081341 10.365898 10.724751 9.876777 8.522554 35 H 11.454627 12.501437 12.398527 11.227923 10.057357 36 H 6.240165 7.314418 7.307834 6.225197 4.926646 37 H 2.883360 4.213915 5.255754 5.295106 4.306943 38 H 1.084894 2.131637 3.386895 3.880463 3.411745 39 H 2.150000 1.084829 2.159222 3.414657 3.879289 40 H 3.880693 3.414492 2.159855 1.085012 2.149970 41 H 3.400307 3.879026 3.396947 2.147446 1.084613 42 H 8.185153 9.341923 9.487768 8.512141 7.229616 43 H 7.640085 8.902993 9.307635 8.547292 7.225552 31 32 33 34 35 31 C 0.000000 32 H 15.223228 0.000000 33 H 12.850613 4.165171 0.000000 34 H 12.114782 4.940313 3.521019 0.000000 35 H 13.621092 5.501204 6.987937 4.269427 0.000000 36 H 8.625368 6.676101 5.406956 4.531101 5.891672 37 H 6.586833 10.656386 7.235118 7.093157 10.287954 38 H 4.579251 12.402441 9.220106 9.008593 11.740012 39 H 2.671492 14.534594 11.574317 11.193993 13.490715 40 H 2.673382 13.216573 11.390677 10.381340 11.334753 41 H 4.595723 10.801583 8.960106 7.944883 9.155034 42 H 10.811979 4.593621 3.831122 4.507648 6.114225 43 H 10.684839 5.155568 2.776244 4.418851 7.172092 36 37 38 39 40 36 H 0.000000 37 H 5.538219 0.000000 38 H 6.587744 2.222719 0.000000 39 H 8.312747 4.661366 2.456288 0.000000 40 H 6.557648 6.319636 4.965406 4.308394 0.000000 41 H 4.128369 4.789839 4.305384 4.963843 2.482707 42 H 2.688700 6.986608 8.323263 10.253296 8.884426 43 H 3.386950 5.981870 7.553065 9.698131 9.115954 41 42 43 41 H 0.000000 42 H 6.537913 0.000000 43 H 6.762986 1.784445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401848 0.0577820 0.0549317 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1039212313 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0591471725 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.004444 -0.002427 0.001275 Rot= 1.000000 0.000040 -0.000016 -0.000167 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2527. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2642 621. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2527. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2873 225. Error on total polarization charges = 0.01000 SCF Done: E(RAPFD) = -1753.59117435 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 -0.000017942 0.000018362 0.000015219 2 9 0.000007635 -0.000002815 -0.000001599 3 9 -0.000022489 -0.000032060 -0.000024578 4 8 -0.000004289 -0.000005719 0.000035664 5 1 0.000002301 0.000001948 -0.000015812 6 7 0.000016586 0.000009892 -0.000025844 7 7 0.000032057 -0.000018563 -0.000013608 8 7 0.000011576 -0.000015413 0.000001587 9 7 -0.000000164 0.000009677 -0.000007764 10 7 0.000011292 0.000000560 -0.000000068 11 6 -0.000030163 0.000023831 -0.000019820 12 6 -0.000012449 0.000005686 0.000041718 13 6 -0.000029416 0.000000850 0.000009567 14 6 -0.000033292 0.000025347 0.000002668 15 6 0.000002472 -0.000036712 0.000008593 16 6 0.000018873 0.000016341 0.000015175 17 6 -0.000015352 0.000015789 -0.000013306 18 6 0.000006180 -0.000021370 0.000003651 19 6 -0.000013994 0.000013912 -0.000003820 20 6 0.000045080 0.000033864 0.000033823 21 6 0.000015505 -0.000032509 -0.000027258 22 6 0.000008853 -0.000014348 -0.000005180 23 6 0.000018405 -0.000003174 -0.000031499 24 6 -0.000017705 -0.000002062 0.000033578 25 6 0.000000929 0.000012955 -0.000007971 26 6 -0.000000455 -0.000006051 -0.000010979 27 6 -0.000002968 0.000012270 0.000009680 28 6 0.000013900 -0.000011240 -0.000014420 29 6 -0.000002654 0.000006382 0.000012891 30 6 0.000007356 -0.000014948 -0.000008997 31 6 -0.000023024 0.000000655 0.000007569 32 1 0.000002083 -0.000001540 -0.000005792 33 1 0.000003385 0.000000785 0.000005256 34 1 -0.000009465 -0.000004258 -0.000005936 35 1 -0.000005659 0.000004593 0.000000012 36 1 0.000002732 0.000007150 0.000006930 37 1 0.000002747 -0.000003570 -0.000000657 38 1 -0.000002586 -0.000002049 0.000000045 39 1 -0.000000121 -0.000001958 -0.000000943 40 1 0.000001276 -0.000001234 -0.000000941 41 1 -0.000001031 0.000002779 0.000001397 42 1 0.000007091 0.000004641 0.000001521 43 1 0.000006898 0.000003325 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045080 RMS 0.000015417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045201 RMS 0.000008564 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= -6.50D-08 DEPred=-4.95D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.05D-02 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00030 0.00335 0.00512 0.00966 0.01101 Eigenvalues --- 0.01296 0.01540 0.01573 0.01772 0.01794 Eigenvalues --- 0.01821 0.01862 0.02008 0.02025 0.02062 Eigenvalues --- 0.02063 0.02123 0.02127 0.02161 0.02165 Eigenvalues --- 0.02166 0.02178 0.02195 0.02200 0.02218 Eigenvalues --- 0.02262 0.02306 0.02392 0.02461 0.02496 Eigenvalues --- 0.02533 0.02553 0.03039 0.03635 0.05477 Eigenvalues --- 0.05537 0.06060 0.06292 0.07108 0.07708 Eigenvalues --- 0.08067 0.08454 0.09401 0.11982 0.12883 Eigenvalues --- 0.15729 0.15786 0.15933 0.15982 0.16000 Eigenvalues --- 0.16003 0.16006 0.16018 0.16069 0.16095 Eigenvalues --- 0.16392 0.17016 0.20626 0.22040 0.22598 Eigenvalues --- 0.22835 0.22980 0.23329 0.23687 0.23807 Eigenvalues --- 0.24019 0.24256 0.24872 0.25005 0.25045 Eigenvalues --- 0.25144 0.25189 0.25670 0.25899 0.26694 Eigenvalues --- 0.27761 0.29226 0.32611 0.33348 0.34333 Eigenvalues --- 0.34465 0.34911 0.34952 0.35254 0.35296 Eigenvalues --- 0.35309 0.35382 0.35405 0.35624 0.35732 Eigenvalues --- 0.35890 0.35933 0.36467 0.37139 0.40330 Eigenvalues --- 0.40960 0.41306 0.41612 0.42326 0.42641 Eigenvalues --- 0.43231 0.44229 0.44562 0.45373 0.45770 Eigenvalues --- 0.46416 0.46575 0.46792 0.47676 0.48650 Eigenvalues --- 0.49269 0.50430 0.51497 0.52257 0.53881 Eigenvalues --- 0.54107 0.54658 0.55969 0.57021 0.59555 Eigenvalues --- 0.62088 0.78761 1.26550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.25650569D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 2.37375 -1.37375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00415133 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35911 -0.00002 0.00015 -0.00004 0.00011 3.35921 R2 3.18216 -0.00002 0.00000 -0.00004 -0.00004 3.18212 R3 2.55217 -0.00000 -0.00001 0.00001 -0.00000 2.55217 R4 2.60036 -0.00005 0.00015 -0.00004 0.00011 2.60047 R5 1.82760 -0.00000 -0.00002 -0.00001 -0.00003 1.82756 R6 2.66599 0.00000 0.00010 0.00002 0.00011 2.66610 R7 2.56888 0.00000 0.00000 0.00001 0.00001 2.56889 R8 2.49549 0.00004 -0.00004 0.00003 -0.00001 2.49548 R9 2.55397 0.00002 -0.00002 0.00002 -0.00001 2.55396 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54399 -0.00002 0.00001 -0.00001 -0.00000 2.54399 R12 2.71899 0.00002 -0.00002 0.00002 0.00000 2.71900 R13 2.53769 0.00000 -0.00008 0.00002 -0.00006 2.53762 R14 2.52649 0.00001 0.00003 0.00000 0.00004 2.52652 R15 2.19763 -0.00000 0.00001 0.00000 0.00001 2.19764 R16 2.04379 0.00000 -0.00001 0.00000 -0.00000 2.04378 R17 2.04017 0.00000 -0.00001 -0.00000 -0.00001 2.04017 R18 2.92917 0.00001 -0.00010 0.00006 -0.00003 2.92914 R19 2.05533 0.00001 -0.00002 0.00001 -0.00001 2.05532 R20 2.06437 0.00000 -0.00001 0.00000 -0.00001 2.06436 R21 2.94847 -0.00002 0.00001 -0.00005 -0.00004 2.94843 R22 2.79037 -0.00004 0.00010 -0.00005 0.00005 2.79042 R23 2.64009 -0.00001 0.00001 -0.00002 -0.00001 2.64009 R24 2.63675 0.00001 -0.00001 0.00002 0.00001 2.63675 R25 2.62392 0.00001 -0.00002 0.00001 -0.00001 2.62390 R26 2.04764 0.00001 -0.00001 0.00001 -0.00001 2.04763 R27 2.64149 -0.00001 0.00006 -0.00002 0.00004 2.64152 R28 2.61799 0.00001 -0.00001 0.00002 0.00000 2.61800 R29 2.06105 0.00001 -0.00001 0.00001 -0.00001 2.06104 R30 2.58852 0.00002 -0.00007 0.00001 -0.00006 2.58846 R31 2.60970 -0.00001 0.00003 -0.00003 0.00000 2.60971 R32 2.04981 0.00001 -0.00001 0.00001 -0.00001 2.04980 R33 2.65711 0.00001 -0.00002 0.00003 0.00001 2.65711 R34 2.04531 0.00000 -0.00003 0.00000 -0.00002 2.04528 R35 2.77632 -0.00001 0.00007 -0.00001 0.00006 2.77638 R36 2.64933 -0.00000 0.00002 0.00000 0.00002 2.64935 R37 2.65112 -0.00001 0.00004 -0.00001 0.00003 2.65116 R38 2.62066 0.00001 -0.00001 0.00001 -0.00000 2.62065 R39 2.05015 0.00000 -0.00002 -0.00000 -0.00002 2.05013 R40 2.64903 -0.00001 0.00001 -0.00001 0.00000 2.64903 R41 2.05003 0.00000 -0.00001 -0.00000 -0.00001 2.05002 R42 2.65070 -0.00000 0.00001 -0.00000 0.00000 2.65070 R43 2.70191 0.00001 -0.00004 0.00001 -0.00003 2.70188 R44 2.61847 0.00001 -0.00003 0.00001 -0.00002 2.61846 R45 2.05038 -0.00000 -0.00000 -0.00000 -0.00001 2.05037 R46 2.04962 0.00000 -0.00001 0.00000 -0.00001 2.04961 A1 1.55081 0.00000 -0.00003 -0.00000 -0.00004 1.55078 A2 1.90282 -0.00000 0.00002 -0.00002 0.00001 1.90283 A3 1.78722 0.00001 -0.00001 0.00001 0.00000 1.78723 A4 1.78471 0.00002 -0.00001 0.00002 0.00001 1.78471 A5 1.91696 -0.00001 0.00000 -0.00001 -0.00000 1.91696 A6 2.11047 0.00002 -0.00002 0.00002 0.00000 2.11047 A7 2.24802 -0.00001 0.00008 -0.00002 0.00006 2.24808 A8 1.95527 -0.00000 0.00009 -0.00002 0.00008 1.95535 A9 2.01097 -0.00002 0.00001 -0.00002 -0.00001 2.01096 A10 2.15098 0.00000 0.00002 -0.00001 0.00001 2.15100 A11 2.12120 0.00001 -0.00003 0.00002 -0.00000 2.12119 A12 1.92481 -0.00000 0.00001 0.00000 0.00001 1.92481 A13 2.21983 0.00001 0.00002 0.00001 0.00003 2.21986 A14 2.13855 -0.00000 -0.00003 -0.00001 -0.00004 2.13851 A15 1.92935 0.00001 -0.00004 0.00005 0.00001 1.92936 A16 1.88104 -0.00000 -0.00001 -0.00001 -0.00002 1.88102 A17 1.91704 -0.00001 0.00005 -0.00002 0.00003 1.91707 A18 1.92893 0.00000 0.00004 -0.00000 0.00004 1.92896 A19 1.88998 0.00000 -0.00006 0.00002 -0.00004 1.88993 A20 1.91770 -0.00000 0.00002 -0.00003 -0.00001 1.91769 A21 1.82790 0.00001 -0.00012 0.00001 -0.00011 1.82779 A22 1.95597 0.00001 -0.00007 0.00007 -0.00000 1.95597 A23 1.95957 -0.00001 0.00013 -0.00017 -0.00004 1.95953 A24 1.90612 -0.00001 0.00009 -0.00001 0.00008 1.90620 A25 1.93856 -0.00000 0.00015 -0.00009 0.00006 1.93862 A26 1.87601 0.00000 -0.00016 0.00018 0.00002 1.87602 A27 2.08492 0.00002 -0.00001 0.00002 0.00001 2.08493 A28 2.12789 -0.00002 0.00004 0.00000 0.00004 2.12792 A29 2.06568 -0.00000 -0.00003 -0.00002 -0.00005 2.06563 A30 2.07207 0.00000 0.00002 0.00002 0.00005 2.07212 A31 2.13373 0.00001 -0.00009 0.00002 -0.00008 2.13365 A32 2.07575 -0.00001 0.00007 -0.00003 0.00004 2.07579 A33 2.06530 -0.00001 0.00002 -0.00001 0.00001 2.06531 A34 2.09044 0.00001 -0.00001 0.00002 0.00002 2.09046 A35 2.12666 -0.00000 -0.00002 -0.00001 -0.00003 2.12663 A36 2.07778 0.00001 -0.00002 0.00001 -0.00001 2.07777 A37 2.06171 -0.00000 -0.00004 0.00000 -0.00004 2.06167 A38 2.14288 -0.00000 0.00006 -0.00001 0.00005 2.14294 A39 2.07577 -0.00001 0.00002 -0.00001 0.00001 2.07578 A40 2.04785 -0.00001 -0.00001 -0.00000 -0.00001 2.04784 A41 2.08947 0.00002 -0.00003 -0.00000 -0.00003 2.08945 A42 2.14476 -0.00000 0.00004 0.00000 0.00004 2.14480 A43 2.22092 0.00000 0.00000 -0.00009 -0.00008 2.22084 A44 2.04749 0.00000 -0.00009 0.00008 -0.00001 2.04748 A45 2.01474 -0.00001 0.00008 0.00001 0.00009 2.01483 A46 1.96836 0.00000 -0.00005 0.00002 -0.00003 1.96833 A47 2.19496 -0.00000 -0.00003 -0.00003 -0.00006 2.19490 A48 2.11836 -0.00000 0.00008 0.00003 0.00010 2.11847 A49 1.95188 0.00001 0.00006 0.00002 0.00008 1.95196 A50 2.10161 -0.00001 -0.00014 -0.00001 -0.00015 2.10145 A51 2.22960 -0.00000 0.00009 -0.00001 0.00008 2.22968 A52 1.99837 -0.00001 -0.00007 -0.00002 -0.00009 1.99827 A53 2.09948 -0.00000 -0.00004 0.00001 -0.00003 2.09945 A54 2.18526 0.00001 0.00012 0.00001 0.00013 2.18539 A55 2.12093 -0.00000 0.00015 -0.00002 0.00013 2.12107 A56 2.07892 0.00000 -0.00006 0.00001 -0.00005 2.07887 A57 2.08333 0.00000 -0.00009 0.00001 -0.00008 2.08325 A58 2.10359 -0.00000 0.00004 -0.00000 0.00003 2.10363 A59 2.10833 0.00000 0.00013 0.00000 0.00013 2.10846 A60 2.07121 0.00000 -0.00016 0.00000 -0.00016 2.07104 A61 2.08761 0.00000 0.00003 -0.00000 0.00002 2.08763 A62 2.10133 -0.00000 -0.00002 -0.00000 -0.00002 2.10130 A63 2.09425 0.00000 -0.00001 0.00001 -0.00000 2.09424 A64 2.10044 0.00000 -0.00005 0.00001 -0.00004 2.10040 A65 2.09074 -0.00000 0.00001 -0.00000 0.00001 2.09075 A66 2.09200 -0.00000 0.00003 -0.00001 0.00003 2.09203 A67 2.08670 -0.00000 0.00001 -0.00001 0.00001 2.08671 A68 2.09373 0.00000 0.00000 0.00001 0.00001 2.09374 A69 2.10275 -0.00000 -0.00001 -0.00000 -0.00002 2.10273 A70 2.10469 0.00000 0.00006 0.00000 0.00006 2.10475 A71 2.07938 0.00000 -0.00004 0.00001 -0.00003 2.07935 A72 2.09911 -0.00000 -0.00002 -0.00001 -0.00003 2.09909 A73 3.14183 0.00000 0.00001 -0.00001 -0.00000 3.14183 A74 3.14122 0.00002 -0.00015 0.00013 -0.00001 3.14121 D1 -0.00820 -0.00000 0.00017 -0.00049 -0.00032 -0.00853 D2 3.07494 0.00000 0.00012 -0.00020 -0.00008 3.07486 D3 0.00128 0.00001 -0.00012 0.00049 0.00036 0.00165 D4 3.12872 0.00000 0.00053 0.00016 0.00070 3.12941 D5 -2.88574 0.00001 -0.00066 0.00015 -0.00051 -2.88625 D6 -0.82139 0.00001 -0.00066 0.00018 -0.00048 -0.82187 D7 1.29213 0.00001 -0.00083 0.00034 -0.00049 1.29164 D8 0.00318 0.00001 -0.00013 0.00016 0.00003 0.00321 D9 3.13568 -0.00000 0.00008 -0.00010 -0.00003 3.13566 D10 -0.01064 -0.00000 0.00002 0.00009 0.00011 -0.01053 D11 3.13047 -0.00000 -0.00002 -0.00005 -0.00007 3.13040 D12 -0.01179 0.00001 -0.00016 0.00037 0.00022 -0.01158 D13 -3.03135 0.00001 -0.00065 0.00042 -0.00023 -3.03158 D14 0.00532 -0.00001 0.00018 -0.00033 -0.00016 0.00517 D15 -3.12735 -0.00000 -0.00002 -0.00007 -0.00010 -3.12745 D16 0.01487 -0.00001 0.00009 -0.00031 -0.00021 0.01466 D17 -3.12627 -0.00001 0.00012 -0.00017 -0.00005 -3.12631 D18 3.02206 -0.00001 0.00062 -0.00035 0.00027 3.02233 D19 -0.11908 -0.00001 0.00066 -0.00022 0.00044 -0.11864 D20 1.75542 -0.00000 0.00017 0.00001 0.00018 1.75561 D21 -0.35433 -0.00000 0.00016 -0.00001 0.00015 -0.35418 D22 -2.44322 0.00000 0.00010 0.00005 0.00015 -2.44307 D23 -1.23870 0.00000 -0.00041 0.00006 -0.00035 -1.23906 D24 2.93473 -0.00000 -0.00043 0.00004 -0.00039 2.93434 D25 0.84584 0.00001 -0.00048 0.00010 -0.00038 0.84546 D26 0.01309 0.00000 -0.00016 0.00035 0.00018 0.01327 D27 -3.07296 -0.00000 -0.00012 0.00007 -0.00004 -3.07300 D28 -0.01232 0.00000 0.00007 0.00003 0.00010 -0.01222 D29 -3.14129 -0.00000 -0.00031 -0.00012 -0.00043 3.14147 D30 1.20718 0.00000 -0.00014 0.00011 -0.00004 1.20714 D31 -0.89071 -0.00000 -0.00004 0.00002 -0.00002 -0.89073 D32 -2.95680 -0.00000 0.00002 -0.00014 -0.00012 -2.95693 D33 -2.99498 0.00001 -0.00016 0.00012 -0.00004 -2.99502 D34 1.19031 -0.00000 -0.00005 0.00004 -0.00002 1.19029 D35 -0.87578 -0.00000 0.00000 -0.00012 -0.00012 -0.87591 D36 -0.89362 0.00000 -0.00014 0.00009 -0.00005 -0.89368 D37 -2.99152 -0.00001 -0.00004 0.00001 -0.00003 -2.99155 D38 1.22558 -0.00000 0.00001 -0.00015 -0.00014 1.22544 D39 -0.08518 -0.00001 0.00036 -0.00029 0.00007 -0.08511 D40 -3.12098 -0.00001 0.00041 -0.00033 0.00007 -3.12090 D41 1.93217 0.00001 0.00022 -0.00024 -0.00002 1.93215 D42 -1.10363 0.00000 0.00027 -0.00028 -0.00001 -1.10365 D43 -2.24623 -0.00000 0.00036 -0.00025 0.00011 -2.24612 D44 1.00116 -0.00000 0.00041 -0.00029 0.00011 1.00127 D45 0.14727 -0.00001 0.00037 -0.00026 0.00011 0.14738 D46 -3.00366 -0.00001 0.00037 -0.00028 0.00010 -3.00356 D47 -1.89287 -0.00001 0.00034 -0.00011 0.00023 -1.89264 D48 1.23938 -0.00001 0.00035 -0.00012 0.00023 1.23961 D49 2.30613 -0.00000 0.00025 -0.00016 0.00009 2.30622 D50 -0.84481 -0.00000 0.00026 -0.00017 0.00008 -0.84473 D51 -3.06561 -0.00000 0.00013 -0.00009 0.00004 -3.06557 D52 0.01383 -0.00000 0.00015 -0.00001 0.00014 0.01396 D53 -0.02604 -0.00000 0.00009 -0.00005 0.00004 -0.02600 D54 3.05339 -0.00000 0.00011 0.00003 0.00014 3.05353 D55 0.01708 0.00000 -0.00024 0.00015 -0.00009 0.01699 D56 3.10805 0.00001 -0.00026 0.00014 -0.00012 3.10793 D57 -3.01984 0.00000 -0.00020 0.00011 -0.00009 -3.01993 D58 0.07113 0.00001 -0.00021 0.00010 -0.00012 0.07101 D59 3.13645 -0.00000 0.00010 -0.00004 0.00007 3.13652 D60 -0.04785 -0.00000 0.00004 -0.00000 0.00004 -0.04781 D61 0.05492 -0.00001 0.00009 -0.00011 -0.00002 0.05490 D62 -3.12937 -0.00000 0.00003 -0.00008 -0.00005 -3.12943 D63 -3.10540 0.00000 -0.00011 0.00004 -0.00007 -3.10547 D64 0.07827 0.00000 -0.00013 0.00004 -0.00010 0.07818 D65 0.07949 0.00000 -0.00005 0.00001 -0.00004 0.07945 D66 -3.02002 0.00000 -0.00007 0.00000 -0.00007 -3.02009 D67 -0.03501 0.00000 -0.00007 0.00003 -0.00004 -0.03505 D68 3.06244 -0.00000 -0.00006 0.00004 -0.00001 3.06242 D69 3.04983 -0.00000 0.00019 -0.00010 0.00009 3.04992 D70 -0.03998 -0.00000 0.00021 -0.00009 0.00012 -0.03986 D71 0.06203 -0.00001 0.00019 -0.00048 -0.00030 0.06173 D72 3.14050 -0.00000 0.00013 -0.00017 -0.00004 3.14046 D73 -3.07037 -0.00001 0.00018 -0.00047 -0.00029 -3.07066 D74 0.00810 -0.00000 0.00012 -0.00016 -0.00003 0.00807 D75 0.00596 -0.00001 0.00006 -0.00041 -0.00035 0.00561 D76 3.13421 -0.00000 0.00046 -0.00025 0.00020 3.13442 D77 -3.12019 -0.00000 -0.00066 -0.00006 -0.00072 -3.12091 D78 0.00806 -0.00000 -0.00026 0.00010 -0.00016 0.00790 D79 -2.99373 -0.00000 -0.00688 -0.00002 -0.00690 -3.00063 D80 0.14497 -0.00000 -0.00683 -0.00003 -0.00686 0.13810 D81 0.16192 -0.00001 -0.00730 -0.00018 -0.00748 0.15444 D82 -2.98257 -0.00001 -0.00725 -0.00020 -0.00745 -2.99002 D83 -3.14045 -0.00000 -0.00015 -0.00002 -0.00017 -3.14061 D84 0.01295 -0.00000 -0.00068 -0.00002 -0.00070 0.01225 D85 0.00405 -0.00000 -0.00020 -0.00000 -0.00020 0.00385 D86 -3.12574 -0.00000 -0.00073 -0.00001 -0.00074 -3.12647 D87 3.14054 0.00000 0.00017 0.00002 0.00019 3.14074 D88 0.00106 0.00000 0.00003 0.00002 0.00005 0.00111 D89 -0.00388 0.00000 0.00022 0.00000 0.00023 -0.00366 D90 3.13981 0.00000 0.00008 0.00001 0.00009 3.13990 D91 -0.00150 0.00000 0.00002 0.00000 0.00002 -0.00148 D92 -3.13915 -0.00000 -0.00012 -0.00000 -0.00012 -3.13927 D93 3.12853 0.00000 0.00054 0.00000 0.00054 3.12907 D94 -0.00912 0.00000 0.00040 0.00000 0.00040 -0.00871 D95 -0.00126 -0.00000 0.00014 -0.00000 0.00014 -0.00111 D96 -3.14107 -0.00000 0.00011 0.00000 0.00012 -3.14096 D97 3.13641 0.00000 0.00028 0.00000 0.00028 3.13669 D98 -0.00341 -0.00000 0.00025 0.00001 0.00026 -0.00315 D99 0.00142 0.00000 -0.00012 0.00000 -0.00012 0.00130 D100 3.14140 0.00000 -0.00002 0.00000 -0.00002 3.14139 D101 3.14124 0.00000 -0.00009 -0.00000 -0.00009 3.14115 D102 -0.00197 0.00000 0.00002 -0.00000 0.00001 -0.00196 D103 0.00117 -0.00000 -0.00006 -0.00000 -0.00007 0.00110 D104 3.14063 -0.00000 0.00008 -0.00001 0.00008 3.14071 D105 -3.13880 -0.00000 -0.00017 -0.00000 -0.00017 -3.13897 D106 0.00066 -0.00000 -0.00002 -0.00000 -0.00003 0.00063 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.025349 0.000006 NO RMS Displacement 0.004152 0.000004 NO Predicted change in Energy=-6.282895D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177575 5.337896 7.760267 2 9 0 -0.063203 7.405024 1.230289 3 9 0 2.944510 10.139691 4.857697 4 8 0 2.659793 5.910570 5.074250 5 1 0 1.711178 5.733538 5.010379 6 7 0 4.864741 6.187189 1.582617 7 7 0 4.826792 8.205548 2.605068 8 7 0 4.671508 7.211053 3.506964 9 7 0 1.848492 7.718644 8.777723 10 7 0 -0.030844 9.144425 16.000853 11 6 0 4.941867 7.539780 1.470746 12 6 0 4.685830 6.019707 2.880230 13 6 0 4.373420 7.501840 4.884216 14 6 0 2.862390 7.303686 5.167286 15 6 0 2.033408 8.088922 4.104009 16 6 0 1.298262 7.383549 3.148069 17 6 0 0.640222 8.095160 2.153808 18 6 0 0.648231 9.492526 2.118591 19 6 0 1.409486 10.184428 3.046519 20 6 0 2.098611 9.478582 3.996845 21 6 0 2.496906 7.834910 6.495686 22 6 0 2.161879 7.110094 7.622429 23 6 0 1.771305 5.494626 9.386895 24 6 0 1.637801 6.842269 9.765186 25 6 0 1.282690 7.313290 11.110762 26 6 0 1.219380 6.435241 12.201889 27 6 0 0.880805 6.902101 13.463076 28 6 0 0.601866 8.263665 13.645835 29 6 0 0.665195 9.151706 12.561900 30 6 0 1.004299 8.674383 11.306060 31 6 0 0.253159 8.749263 14.944622 32 1 0 5.095011 8.049023 0.528987 33 1 0 4.563550 5.085217 3.406853 34 1 0 1.270710 6.300621 3.123328 35 1 0 0.018627 9.991849 1.381160 36 1 0 2.494731 8.912778 6.617286 37 1 0 1.631852 4.616296 10.003741 38 1 0 1.443707 5.380796 12.080263 39 1 0 0.834559 6.221146 14.306287 40 1 0 0.447891 10.204317 12.710335 41 1 0 1.055896 9.350716 10.459725 42 1 0 4.665590 8.531618 5.076896 43 1 0 4.935320 6.828317 5.535374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206575 0.000000 3 F 5.663068 5.448194 0.000000 4 O 2.788401 4.942078 4.244222 0.000000 5 H 2.817081 4.497930 4.578057 0.967104 0.000000 6 N 6.790105 5.088407 5.480484 4.138818 4.679778 7 N 6.466673 5.142267 3.515428 4.007452 4.647947 8 N 5.274373 5.257219 3.658405 2.862628 3.634125 9 N 2.609881 7.792092 4.735961 4.200364 4.260561 10 N 9.342057 14.872663 11.576407 11.708458 11.638698 11 C 7.214408 5.012654 4.713853 4.565898 5.121412 12 C 5.529103 5.214856 4.890485 2.988388 3.669876 13 C 4.216167 5.748407 3.000124 2.346225 3.198491 14 C 3.325186 4.906048 2.854034 1.410842 1.953273 15 C 4.577898 3.622397 2.367236 2.465551 2.544243 16 C 5.121549 2.352005 3.637207 2.780937 2.522149 17 C 6.434155 1.350548 4.098886 4.168943 3.858005 18 C 7.171357 2.377579 3.632412 5.060900 4.860277 19 C 6.804282 3.632160 2.374587 4.892935 4.874237 20 C 5.595969 4.077610 1.376109 3.769142 3.899065 21 C 2.817129 5.870550 2.862756 2.397936 2.690589 22 C 1.777620 6.774764 4.175490 2.860069 2.986778 23 C 1.683905 8.575853 6.592926 4.422819 4.383444 24 C 2.564019 8.720927 6.055075 4.890543 4.882915 25 C 3.991092 9.972140 7.060525 6.348505 6.316160 26 C 4.674431 11.088801 8.404534 7.290631 7.242379 27 C 6.053956 12.279461 9.423026 8.632516 8.573398 28 C 6.758912 12.462959 9.286486 9.123825 9.066598 29 C 6.315705 11.488554 8.094822 8.399303 8.354844 30 C 5.008130 10.211366 6.891512 7.015324 6.984543 31 C 8.182650 13.783686 10.531986 10.548664 10.483778 32 H 8.255486 5.245353 5.266239 5.582355 6.074099 33 H 4.970808 5.614782 5.502176 2.661900 3.335812 34 H 4.821872 2.565663 4.533001 2.426477 2.019049 35 H 8.186168 2.592513 4.546312 6.105040 5.845440 36 H 3.766534 6.151104 2.191750 3.379565 3.647420 37 H 2.419027 9.360752 7.662423 5.199201 5.117439 38 H 4.382096 11.139579 8.778665 7.130480 7.083729 39 H 6.740490 13.160140 10.444269 9.415862 9.349873 40 H 7.153813 11.827456 8.240219 9.035407 8.992946 41 H 4.964672 9.498452 5.964232 6.588659 6.573336 42 H 4.857012 6.198958 2.365600 3.300473 4.069672 43 H 3.844042 6.622052 3.922724 2.496581 3.445178 6 7 8 9 10 6 N 0.000000 7 N 2.262879 0.000000 8 N 2.188321 1.351499 0.000000 9 N 7.950640 6.870882 6.000665 0.000000 10 N 15.511207 14.280237 13.488784 7.598576 0.000000 11 C 1.359399 1.320294 2.080225 7.936805 15.441073 12 C 1.320553 2.207597 1.346219 6.761457 14.288514 13 C 3.587515 2.428017 1.438832 4.645607 12.069600 14 C 4.255094 3.352192 2.457266 3.772988 11.363331 15 C 4.241516 3.172290 2.843710 4.692004 12.120648 16 C 4.074518 3.663476 3.396667 5.666397 13.040754 17 C 4.670458 4.212267 4.343264 6.743733 13.902947 18 C 5.384374 4.399244 4.829022 6.995093 13.903219 19 C 5.482674 3.973515 4.437764 6.254559 13.075584 20 C 4.930846 3.316720 3.464314 5.100661 12.196001 21 C 5.697357 4.550016 3.748406 2.375217 9.922326 22 C 6.681059 5.785818 4.821357 1.342852 8.896321 23 C 8.423523 7.916961 6.777233 2.307229 7.766158 24 C 8.820245 7.955846 6.964533 1.336977 6.853309 25 C 10.241325 9.257624 8.325400 2.434648 5.384368 26 C 11.230277 10.404152 9.387268 3.710501 4.830618 27 C 12.551023 11.626097 10.657817 4.853421 3.507055 28 C 12.961677 11.821671 10.975731 5.054664 2.592715 29 C 12.123086 10.832941 10.090022 4.215905 3.508692 30 C 10.753348 9.515173 8.741605 2.831710 4.830480 31 C 14.365727 13.171118 12.357505 6.452744 1.162942 32 H 2.151647 2.099179 3.122482 8.870777 16.335633 33 H 2.152416 3.232432 2.130928 6.569073 14.006943 34 H 3.911996 4.067316 3.541396 5.858055 13.251865 35 H 6.164482 5.273260 5.822471 7.951416 14.644316 36 H 6.196263 4.694313 4.160328 2.551680 9.720263 37 H 9.156124 8.822173 7.627607 3.342846 7.696354 38 H 11.070426 10.450062 9.341841 4.066467 5.631183 39 H 13.346734 12.521753 11.503368 5.816836 3.487984 40 H 12.628222 11.193135 10.559385 4.858568 3.489994 41 H 10.164559 8.787873 8.123528 2.474065 5.650456 42 H 4.212600 2.498447 2.051491 4.721556 11.906505 43 H 4.005037 3.239635 2.080993 4.564430 11.813271 11 12 13 14 15 11 C 0.000000 12 C 2.088736 0.000000 13 C 3.460686 2.512027 0.000000 14 C 4.247866 3.194395 1.550034 0.000000 15 C 3.961662 3.579753 2.535556 1.560244 0.000000 16 C 4.014184 3.661615 3.533384 2.555408 1.397073 17 C 4.390805 4.604578 4.663039 3.826945 2.396726 18 C 4.761116 5.379849 5.048618 4.357529 2.798340 19 C 4.685609 5.301602 4.399808 3.860990 2.428725 20 C 4.268985 4.461429 3.141607 2.585239 1.395310 21 C 5.595976 4.599769 2.495812 1.476626 2.449381 22 C 6.764330 5.481581 3.541495 2.560454 3.654297 23 C 8.769294 7.148906 5.574408 4.718926 5.891345 24 C 8.955507 7.574280 5.634050 4.780504 5.810299 25 C 10.313621 8.999798 6.953994 6.149834 7.089412 26 C 11.412026 9.954008 8.039524 7.275941 8.304996 27 C 12.677336 11.280668 9.281966 8.538624 9.504166 28 C 12.945748 11.730829 9.569271 8.827079 9.650196 29 C 11.995913 10.941191 8.684459 7.932413 8.633506 30 C 10.654818 9.570558 7.346149 6.558648 7.298723 31 C 14.317547 13.139582 10.942778 10.222235 11.005645 32 H 1.081523 3.132714 4.448384 5.201340 4.706994 33 H 3.149049 1.079609 2.838806 3.303736 3.988720 34 H 4.212355 3.435266 3.764368 2.778012 2.177490 35 H 5.500814 6.309351 6.118478 5.444993 3.885149 36 H 5.861780 5.209257 2.919546 2.197009 2.684794 37 H 9.608067 7.876595 6.484759 5.668121 6.857639 38 H 11.378057 9.775489 8.053890 7.314330 8.444070 39 H 13.541045 12.059339 10.145893 9.423659 10.440896 40 H 12.394512 11.493566 9.163040 8.434516 9.003200 41 H 9.959016 9.039955 6.746155 5.955138 6.553074 42 H 3.750251 3.336982 1.087626 2.183464 2.840928 43 H 4.126429 2.786734 1.092415 2.158356 3.472610 16 17 18 19 20 16 C 0.000000 17 C 1.388511 0.000000 18 C 2.435190 1.397833 0.000000 19 C 2.804925 2.398696 1.385383 0.000000 20 C 2.397945 2.727185 2.373106 1.369755 0.000000 21 C 3.584273 4.729367 5.032320 4.312710 3.017367 22 C 4.565141 5.761216 6.185414 5.563863 4.331120 23 C 6.535652 7.769149 8.370946 7.894651 6.710564 24 C 6.647895 7.778045 8.153130 7.507505 6.358951 25 C 7.963018 9.013940 9.274198 8.561046 7.480777 26 C 9.103690 10.200720 10.552066 9.895116 8.795324 27 C 10.334672 11.374569 11.638803 10.934250 9.885891 28 C 10.557588 11.493326 11.592653 10.802179 9.839679 29 C 9.599342 10.461611 10.448883 9.600154 8.690322 30 C 8.264713 9.177787 9.230695 8.406213 7.434304 31 C 11.921245 12.813376 12.853622 12.040001 11.126160 32 H 4.660231 4.742080 4.938056 4.947829 4.800842 33 H 4.001425 5.101213 6.034377 6.006655 5.072047 34 H 1.083561 2.134913 3.403709 3.887044 3.398218 35 H 3.400391 2.140279 1.090655 2.178301 3.381062 36 H 3.975619 4.902075 4.897338 3.942743 2.709937 37 H 7.400622 8.643337 9.323128 8.913836 7.742253 38 H 9.155122 10.322203 10.806202 10.231548 9.086385 39 H 11.228181 12.297660 12.620483 11.950754 10.885464 40 H 10.005838 10.766885 10.617525 9.711560 8.898117 41 H 7.575540 8.410557 8.352294 7.468314 6.547704 42 H 4.046892 4.993849 5.080756 4.178088 2.941536 43 H 4.385852 5.611394 6.095206 5.467118 4.175870 21 22 23 24 25 21 C 0.000000 22 C 1.380997 0.000000 23 C 3.789791 2.423968 0.000000 24 C 3.523213 2.222115 1.406083 0.000000 25 C 4.800556 3.603155 2.553037 1.469197 0.000000 26 C 6.012645 4.723895 3.018869 2.505647 1.401976 27 C 7.212936 5.983107 4.403321 3.775052 2.421564 28 C 7.409429 6.328174 5.212843 4.260629 2.791653 29 C 6.472100 5.550371 4.967733 3.755140 2.422164 30 C 5.106103 4.166069 3.792406 2.476340 1.402931 31 C 8.789481 7.742390 6.617081 5.690380 4.221426 32 H 6.511335 7.733160 9.799719 9.935589 11.271603 33 H 4.623063 5.257302 6.612499 7.216345 8.664788 34 H 3.902614 4.657396 6.335021 6.674011 8.051381 35 H 6.078867 7.200797 9.348191 9.101289 10.170432 36 H 1.084708 2.090640 4.458458 3.864016 4.921253 37 H 4.838827 3.488639 1.082317 2.238727 2.936186 38 H 6.190267 4.835134 2.715605 2.744659 2.168038 39 H 8.146970 6.872115 5.060212 4.653234 3.406609 40 H 6.959484 6.196673 5.914209 4.625274 3.407867 41 H 4.481940 3.780719 4.065981 2.667078 2.150904 42 H 2.683572 3.843051 6.014674 5.831079 7.023950 43 H 2.807363 3.482409 5.159838 5.363314 6.682952 26 27 28 29 30 26 C 0.000000 27 C 1.386790 0.000000 28 C 2.410277 1.401807 0.000000 29 C 2.795695 2.432967 1.402691 0.000000 30 C 2.421266 2.794451 2.409396 1.385628 0.000000 31 C 3.716298 2.449679 1.429773 2.451346 3.716040 32 H 12.404896 13.651580 13.866727 12.869739 11.544275 33 H 9.505719 10.862380 11.429532 10.749344 9.378051 34 H 9.079704 10.364565 10.724926 9.878359 8.524249 35 H 11.453359 12.500504 12.399558 11.230888 10.060363 36 H 6.241194 7.315219 7.307858 6.224366 4.925731 37 H 2.882802 4.213784 5.256331 5.296088 4.307891 38 H 1.084882 2.131525 3.386833 3.880440 3.411771 39 H 2.149981 1.084824 2.159218 3.414638 3.879245 40 H 3.880676 3.414478 2.159860 1.085008 2.149948 41 H 3.400273 3.878981 3.396928 2.147415 1.084606 42 H 8.187594 9.343872 9.487485 8.509581 7.226889 43 H 7.642326 8.904662 9.306912 8.544248 7.222305 31 32 33 34 35 31 C 0.000000 32 H 15.223153 0.000000 33 H 12.850090 4.165178 0.000000 34 H 12.115043 4.940930 3.521418 0.000000 35 H 13.622280 5.501858 6.988189 4.269429 0.000000 36 H 8.625307 6.676444 5.407135 4.530931 5.891731 37 H 6.587452 10.655892 7.234201 7.092775 10.288244 38 H 4.579140 12.404976 9.222192 9.005704 11.737268 39 H 2.671492 14.536388 11.575551 11.191744 13.488619 40 H 2.673413 13.214623 11.388530 10.383958 11.339295 41 H 4.595697 10.799464 8.957741 7.948078 9.160094 42 H 10.811519 4.593558 3.831075 4.507658 6.114327 43 H 10.683942 5.155534 2.776186 4.418800 7.172119 36 37 38 39 40 36 H 0.000000 37 H 5.538267 0.000000 38 H 6.589664 2.220766 0.000000 39 H 8.313952 4.660808 2.456101 0.000000 40 H 6.556133 6.320870 4.965379 4.308389 0.000000 41 H 4.126303 4.791073 4.305439 4.963792 2.482650 42 H 2.688998 6.986209 8.327987 10.256547 8.880107 43 H 3.387031 5.980990 7.557926 9.701228 9.111227 41 42 43 41 H 0.000000 42 H 6.532662 0.000000 43 H 6.757341 1.784430 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401627 0.0577766 0.0549339 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0763066659 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0315371234 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.005711 -0.003203 0.001641 Rot= 1.000000 0.000053 -0.000023 -0.000221 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2009 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3177 1131. Error on total polarization charges = 0.01000 SCF Done: E(RAPFD) = -1753.59117442 A.U. after 8 cycles NFock= 8 Conv=0.71D-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 0.000012475 0.000038105 0.000034140 2 9 0.000010164 0.000000007 -0.000001543 3 9 -0.000039150 -0.000053775 -0.000041741 4 8 0.000011200 0.000025741 0.000033511 5 1 -0.000016633 0.000001542 -0.000029106 6 7 0.000020056 0.000013450 -0.000031451 7 7 0.000005680 -0.000014069 -0.000015864 8 7 0.000044164 -0.000015234 0.000003100 9 7 0.000007169 0.000012494 0.000004422 10 7 0.000014939 -0.000002250 -0.000008883 11 6 -0.000019824 0.000018248 -0.000013710 12 6 -0.000037108 0.000008828 0.000049183 13 6 -0.000032825 0.000006910 0.000006580 14 6 -0.000046437 -0.000006372 0.000013303 15 6 -0.000001151 -0.000028343 -0.000002569 16 6 0.000020877 0.000002930 0.000023627 17 6 -0.000014749 0.000034106 -0.000008789 18 6 0.000006641 -0.000042916 0.000000196 19 6 -0.000030882 0.000022388 -0.000020721 20 6 0.000085235 0.000040651 0.000073070 21 6 0.000020617 -0.000039206 -0.000040116 22 6 -0.000012396 -0.000033296 -0.000017187 23 6 -0.000012039 -0.000012968 -0.000036700 24 6 -0.000003098 0.000004925 0.000037239 25 6 0.000003514 0.000017577 -0.000013278 26 6 -0.000002971 -0.000003946 -0.000007659 27 6 -0.000002009 0.000017680 0.000003274 28 6 0.000017779 -0.000014647 -0.000024187 29 6 -0.000002788 0.000000228 0.000018073 30 6 0.000006669 -0.000018985 -0.000012987 31 6 -0.000030655 0.000006958 0.000024950 32 1 0.000003360 -0.000002136 -0.000007322 33 1 0.000005170 -0.000004623 0.000004283 34 1 -0.000009968 -0.000006772 -0.000011075 35 1 -0.000006726 0.000010578 0.000000210 36 1 0.000007203 0.000009961 0.000011947 37 1 0.000002519 -0.000004097 0.000000731 38 1 -0.000000267 -0.000005221 -0.000002853 39 1 -0.000000328 -0.000003096 0.000001769 40 1 0.000000995 0.000000770 -0.000000142 41 1 -0.000000310 0.000004126 0.000000539 42 1 0.000005218 0.000012042 0.000004201 43 1 0.000010672 0.000001707 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085235 RMS 0.000021656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076647 RMS 0.000012263 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= -6.41D-08 DEPred=-6.28D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.46D-02 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00025 0.00283 0.00514 0.00925 0.01077 Eigenvalues --- 0.01301 0.01539 0.01564 0.01776 0.01795 Eigenvalues --- 0.01822 0.01862 0.02019 0.02056 0.02060 Eigenvalues --- 0.02065 0.02123 0.02127 0.02143 0.02165 Eigenvalues --- 0.02166 0.02190 0.02195 0.02200 0.02227 Eigenvalues --- 0.02236 0.02303 0.02397 0.02482 0.02508 Eigenvalues --- 0.02533 0.02573 0.03329 0.03902 0.05488 Eigenvalues --- 0.05536 0.06161 0.06363 0.06999 0.07740 Eigenvalues --- 0.07977 0.08452 0.09305 0.11978 0.12938 Eigenvalues --- 0.15715 0.15786 0.15888 0.15977 0.16000 Eigenvalues --- 0.16003 0.16006 0.16015 0.16059 0.16099 Eigenvalues --- 0.16383 0.17166 0.20508 0.22036 0.22581 Eigenvalues --- 0.22960 0.23151 0.23342 0.23694 0.23822 Eigenvalues --- 0.24020 0.24265 0.24882 0.25005 0.25029 Eigenvalues --- 0.25137 0.25155 0.25649 0.25899 0.26883 Eigenvalues --- 0.28144 0.29263 0.32795 0.33485 0.34259 Eigenvalues --- 0.34432 0.34912 0.35026 0.35260 0.35297 Eigenvalues --- 0.35310 0.35383 0.35434 0.35627 0.35732 Eigenvalues --- 0.35906 0.35975 0.36427 0.38277 0.40373 Eigenvalues --- 0.40810 0.41270 0.41628 0.42325 0.42829 Eigenvalues --- 0.43574 0.44316 0.44626 0.45367 0.45836 Eigenvalues --- 0.46414 0.46585 0.46775 0.48006 0.48676 Eigenvalues --- 0.49595 0.50930 0.51535 0.52226 0.53857 Eigenvalues --- 0.54324 0.54708 0.56041 0.57014 0.59943 Eigenvalues --- 0.65029 0.79801 1.27078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.17903365D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 1.37073 -0.13137 -0.23936 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00245952 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35921 -0.00003 0.00007 -0.00001 0.00005 3.35927 R2 3.18212 -0.00002 -0.00001 -0.00004 -0.00006 3.18206 R3 2.55217 -0.00000 -0.00000 -0.00000 -0.00000 2.55216 R4 2.60047 -0.00008 0.00007 -0.00003 0.00004 2.60051 R5 1.82756 0.00002 -0.00002 -0.00002 -0.00003 1.82753 R6 2.66610 -0.00003 0.00006 0.00002 0.00008 2.66619 R7 2.56889 -0.00000 0.00000 0.00001 0.00001 2.56890 R8 2.49548 0.00004 -0.00001 0.00003 0.00002 2.49550 R9 2.55396 0.00002 -0.00001 0.00002 0.00001 2.55398 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54399 -0.00002 0.00000 -0.00002 -0.00002 2.54396 R12 2.71900 0.00001 -0.00000 0.00002 0.00002 2.71902 R13 2.53762 0.00001 -0.00004 0.00001 -0.00003 2.53759 R14 2.52652 0.00000 0.00002 0.00001 0.00003 2.52655 R15 2.19764 -0.00001 0.00001 0.00000 0.00001 2.19765 R16 2.04378 0.00001 -0.00000 0.00000 0.00000 2.04378 R17 2.04017 0.00001 -0.00000 -0.00000 -0.00000 2.04016 R18 2.92914 0.00001 -0.00003 -0.00002 -0.00005 2.92909 R19 2.05532 0.00001 -0.00001 0.00000 -0.00001 2.05531 R20 2.06436 0.00000 -0.00000 0.00000 -0.00000 2.06436 R21 2.94843 -0.00003 -0.00001 -0.00006 -0.00008 2.94836 R22 2.79042 -0.00004 0.00004 -0.00003 0.00000 2.79042 R23 2.64009 -0.00001 -0.00000 -0.00001 -0.00001 2.64007 R24 2.63675 -0.00000 -0.00000 0.00002 0.00002 2.63677 R25 2.62390 0.00001 -0.00001 0.00001 0.00000 2.62391 R26 2.04763 0.00001 -0.00000 0.00001 0.00001 2.04764 R27 2.64152 -0.00002 0.00002 -0.00000 0.00002 2.64154 R28 2.61800 0.00001 -0.00000 0.00002 0.00002 2.61801 R29 2.06104 0.00001 -0.00001 0.00001 0.00000 2.06104 R30 2.58846 0.00004 -0.00003 0.00001 -0.00003 2.58843 R31 2.60971 -0.00000 0.00001 0.00000 0.00001 2.60971 R32 2.04980 0.00001 -0.00001 0.00001 0.00001 2.04981 R33 2.65711 0.00001 -0.00000 0.00001 0.00001 2.65712 R34 2.04528 0.00000 -0.00001 0.00001 -0.00001 2.04527 R35 2.77638 -0.00002 0.00003 -0.00001 0.00002 2.77640 R36 2.64935 -0.00000 0.00001 -0.00000 0.00001 2.64936 R37 2.65116 -0.00001 0.00002 -0.00001 0.00001 2.65117 R38 2.62065 0.00001 -0.00000 0.00001 0.00001 2.62066 R39 2.05013 0.00000 -0.00001 -0.00000 -0.00002 2.05011 R40 2.64903 -0.00001 0.00000 -0.00001 -0.00000 2.64903 R41 2.05002 0.00000 -0.00001 -0.00000 -0.00001 2.05001 R42 2.65070 -0.00001 0.00000 0.00000 0.00000 2.65070 R43 2.70188 0.00002 -0.00002 0.00001 -0.00001 2.70187 R44 2.61846 0.00001 -0.00001 0.00001 -0.00000 2.61845 R45 2.05037 0.00000 -0.00000 -0.00000 -0.00001 2.05036 R46 2.04961 0.00000 -0.00001 0.00000 -0.00001 2.04960 A1 1.55078 0.00001 -0.00002 0.00001 -0.00001 1.55077 A2 1.90283 -0.00001 0.00001 0.00001 0.00001 1.90284 A3 1.78723 0.00001 -0.00000 0.00002 0.00002 1.78724 A4 1.78471 0.00002 0.00000 0.00003 0.00003 1.78475 A5 1.91696 -0.00000 -0.00000 -0.00001 -0.00001 1.91695 A6 2.11047 0.00002 -0.00000 0.00002 0.00002 2.11049 A7 2.24808 -0.00001 0.00004 -0.00003 0.00001 2.24809 A8 1.95535 0.00000 0.00004 0.00001 0.00005 1.95540 A9 2.01096 -0.00002 -0.00000 -0.00003 -0.00004 2.01092 A10 2.15100 0.00000 0.00001 0.00000 0.00001 2.15101 A11 2.12119 0.00001 -0.00001 0.00003 0.00002 2.12122 A12 1.92481 -0.00001 0.00000 -0.00000 0.00000 1.92481 A13 2.21986 0.00000 0.00002 0.00002 0.00004 2.21990 A14 2.13851 0.00000 -0.00002 -0.00002 -0.00004 2.13847 A15 1.92936 -0.00000 -0.00000 -0.00002 -0.00002 1.92934 A16 1.88102 0.00000 -0.00001 -0.00002 -0.00003 1.88099 A17 1.91707 -0.00001 0.00002 0.00002 0.00004 1.91711 A18 1.92896 -0.00000 0.00002 0.00003 0.00005 1.92901 A19 1.88993 0.00001 -0.00003 0.00002 -0.00001 1.88993 A20 1.91769 -0.00000 0.00000 -0.00003 -0.00003 1.91766 A21 1.82779 0.00002 -0.00006 0.00002 -0.00004 1.82775 A22 1.95597 -0.00000 -0.00001 0.00002 0.00001 1.95598 A23 1.95953 0.00000 0.00001 0.00001 0.00002 1.95955 A24 1.90620 -0.00001 0.00005 0.00001 0.00005 1.90626 A25 1.93862 -0.00002 0.00005 0.00001 0.00005 1.93867 A26 1.87602 0.00001 -0.00002 -0.00007 -0.00009 1.87593 A27 2.08493 0.00003 0.00000 0.00007 0.00007 2.08500 A28 2.12792 -0.00004 0.00002 -0.00004 -0.00002 2.12790 A29 2.06563 0.00001 -0.00002 -0.00002 -0.00004 2.06559 A30 2.07212 -0.00000 0.00002 0.00002 0.00004 2.07215 A31 2.13365 0.00002 -0.00004 0.00004 0.00000 2.13365 A32 2.07579 -0.00001 0.00003 -0.00006 -0.00003 2.07575 A33 2.06531 -0.00001 0.00001 -0.00001 -0.00001 2.06530 A34 2.09046 0.00000 0.00001 0.00004 0.00004 2.09050 A35 2.12663 0.00001 -0.00001 -0.00002 -0.00004 2.12660 A36 2.07777 0.00001 -0.00001 0.00003 0.00002 2.07779 A37 2.06167 0.00000 -0.00002 -0.00002 -0.00004 2.06162 A38 2.14294 -0.00001 0.00003 -0.00001 0.00002 2.14296 A39 2.07578 -0.00001 0.00001 -0.00004 -0.00003 2.07574 A40 2.04784 -0.00002 -0.00001 -0.00004 -0.00005 2.04779 A41 2.08945 0.00003 -0.00001 0.00002 0.00001 2.08946 A42 2.14480 -0.00001 0.00002 0.00002 0.00004 2.14484 A43 2.22084 0.00004 -0.00003 0.00009 0.00006 2.22090 A44 2.04748 -0.00001 -0.00002 -0.00003 -0.00005 2.04743 A45 2.01483 -0.00003 0.00005 -0.00006 -0.00001 2.01482 A46 1.96833 -0.00000 -0.00002 -0.00001 -0.00003 1.96830 A47 2.19490 0.00002 -0.00003 0.00004 0.00002 2.19492 A48 2.11847 -0.00002 0.00005 -0.00004 0.00002 2.11848 A49 1.95196 -0.00000 0.00004 0.00001 0.00005 1.95202 A50 2.10145 -0.00000 -0.00008 -0.00000 -0.00008 2.10137 A51 2.22968 0.00000 0.00004 -0.00001 0.00004 2.22971 A52 1.99827 -0.00001 -0.00005 -0.00002 -0.00007 1.99821 A53 2.09945 -0.00000 -0.00002 0.00001 -0.00001 2.09944 A54 2.18539 0.00001 0.00007 0.00001 0.00008 2.18547 A55 2.12107 -0.00001 0.00008 -0.00001 0.00006 2.12113 A56 2.07887 0.00001 -0.00003 0.00000 -0.00002 2.07884 A57 2.08325 0.00000 -0.00005 0.00001 -0.00004 2.08321 A58 2.10363 -0.00000 0.00002 -0.00001 0.00001 2.10364 A59 2.10846 -0.00000 0.00007 0.00000 0.00007 2.10854 A60 2.07104 0.00000 -0.00009 0.00000 -0.00008 2.07096 A61 2.08763 0.00000 0.00001 -0.00000 0.00001 2.08764 A62 2.10130 -0.00000 -0.00001 -0.00000 -0.00002 2.10129 A63 2.09424 0.00000 -0.00000 0.00001 0.00001 2.09425 A64 2.10040 0.00000 -0.00002 0.00001 -0.00001 2.10039 A65 2.09075 0.00000 0.00001 -0.00000 0.00000 2.09076 A66 2.09203 -0.00000 0.00001 -0.00001 0.00001 2.09203 A67 2.08671 -0.00000 0.00000 -0.00001 -0.00000 2.08671 A68 2.09374 0.00000 0.00000 0.00001 0.00002 2.09376 A69 2.10273 -0.00000 -0.00001 -0.00000 -0.00001 2.10272 A70 2.10475 -0.00000 0.00003 -0.00000 0.00003 2.10478 A71 2.07935 0.00000 -0.00002 0.00001 -0.00000 2.07934 A72 2.09909 -0.00000 -0.00001 -0.00001 -0.00003 2.09906 A73 3.14183 0.00000 0.00000 0.00001 0.00001 3.14184 A74 3.14121 0.00002 -0.00003 0.00014 0.00011 3.14132 D1 -0.00853 0.00001 -0.00009 0.00031 0.00022 -0.00831 D2 3.07486 0.00001 -0.00001 0.00023 0.00022 3.07508 D3 0.00165 -0.00001 0.00011 -0.00029 -0.00018 0.00147 D4 3.12941 -0.00000 0.00035 -0.00007 0.00028 3.12969 D5 -2.88625 0.00002 -0.00030 0.00088 0.00057 -2.88568 D6 -0.82187 0.00001 -0.00029 0.00091 0.00062 -0.82125 D7 1.29164 0.00002 -0.00033 0.00085 0.00052 1.29216 D8 0.00321 0.00001 -0.00001 -0.00003 -0.00004 0.00317 D9 3.13566 -0.00000 0.00000 0.00002 0.00002 3.13568 D10 -0.01053 -0.00001 0.00004 -0.00005 -0.00000 -0.01053 D11 3.13040 -0.00000 -0.00003 0.00005 0.00002 3.13042 D12 -0.01158 0.00000 0.00005 -0.00011 -0.00006 -0.01164 D13 -3.03158 0.00001 -0.00020 0.00006 -0.00013 -3.03172 D14 0.00517 -0.00001 -0.00003 0.00009 0.00006 0.00523 D15 -3.12745 0.00000 -0.00004 0.00005 0.00001 -3.12745 D16 0.01466 0.00000 -0.00006 0.00011 0.00004 0.01470 D17 -3.12631 -0.00000 0.00000 0.00002 0.00002 -3.12629 D18 3.02233 -0.00000 0.00021 -0.00009 0.00012 3.02246 D19 -0.11864 -0.00001 0.00028 -0.00018 0.00010 -0.11853 D20 1.75561 -0.00001 0.00010 -0.00008 0.00001 1.75562 D21 -0.35418 -0.00001 0.00008 -0.00009 -0.00001 -0.35420 D22 -2.44307 -0.00000 0.00008 -0.00006 0.00002 -2.44305 D23 -1.23906 0.00000 -0.00020 0.00013 -0.00007 -1.23913 D24 2.93434 0.00000 -0.00022 0.00012 -0.00010 2.93424 D25 0.84546 0.00001 -0.00023 0.00016 -0.00007 0.84539 D26 0.01327 -0.00001 0.00004 -0.00024 -0.00020 0.01307 D27 -3.07300 -0.00001 -0.00004 -0.00017 -0.00020 -3.07320 D28 -0.01222 0.00000 0.00005 0.00002 0.00007 -0.01215 D29 3.14147 0.00000 -0.00021 0.00008 -0.00013 3.14134 D30 1.20714 -0.00000 -0.00004 0.00001 -0.00003 1.20711 D31 -0.89073 -0.00000 -0.00001 -0.00003 -0.00005 -0.89078 D32 -2.95693 0.00000 -0.00004 0.00004 -0.00000 -2.95693 D33 -2.99502 -0.00000 -0.00004 -0.00001 -0.00005 -2.99507 D34 1.19029 -0.00000 -0.00002 -0.00005 -0.00007 1.19022 D35 -0.87591 0.00000 -0.00005 0.00002 -0.00002 -0.87593 D36 -0.89368 -0.00000 -0.00004 -0.00002 -0.00006 -0.89374 D37 -2.99155 -0.00000 -0.00002 -0.00006 -0.00008 -2.99163 D38 1.22544 0.00000 -0.00005 0.00002 -0.00003 1.22541 D39 -0.08511 -0.00000 0.00009 0.00007 0.00016 -0.08495 D40 -3.12090 -0.00000 0.00010 0.00002 0.00012 -3.12079 D41 1.93215 0.00001 0.00003 0.00012 0.00015 1.93230 D42 -1.10365 0.00001 0.00004 0.00006 0.00011 -1.10354 D43 -2.24612 -0.00001 0.00010 0.00009 0.00019 -2.24593 D44 1.00127 -0.00001 0.00011 0.00003 0.00015 1.00142 D45 0.14738 0.00000 0.00010 -0.00023 -0.00012 0.14726 D46 -3.00356 0.00000 0.00010 -0.00022 -0.00012 -3.00368 D47 -1.89264 -0.00001 0.00015 -0.00027 -0.00013 -1.89276 D48 1.23961 -0.00001 0.00014 -0.00026 -0.00012 1.23949 D49 2.30622 0.00001 0.00008 -0.00024 -0.00016 2.30605 D50 -0.84473 0.00000 0.00008 -0.00023 -0.00016 -0.84488 D51 -3.06557 -0.00000 0.00004 -0.00011 -0.00007 -3.06564 D52 0.01396 -0.00000 0.00008 -0.00006 0.00002 0.01398 D53 -0.02600 -0.00000 0.00003 -0.00006 -0.00003 -0.02603 D54 3.05353 -0.00000 0.00007 -0.00000 0.00006 3.05359 D55 0.01699 0.00000 -0.00008 0.00016 0.00008 0.01706 D56 3.10793 0.00001 -0.00009 0.00021 0.00012 3.10805 D57 -3.01993 0.00000 -0.00007 0.00010 0.00003 -3.01990 D58 0.07101 0.00001 -0.00008 0.00015 0.00007 0.07108 D59 3.13652 -0.00000 0.00004 -0.00008 -0.00004 3.13648 D60 -0.04781 -0.00000 0.00002 -0.00006 -0.00003 -0.04784 D61 0.05490 -0.00000 0.00001 -0.00014 -0.00013 0.05477 D62 -3.12943 -0.00000 -0.00001 -0.00011 -0.00013 -3.12955 D63 -3.10547 0.00001 -0.00005 0.00011 0.00007 -3.10540 D64 0.07818 0.00001 -0.00006 0.00014 0.00008 0.07826 D65 0.07945 0.00000 -0.00002 0.00009 0.00007 0.07952 D66 -3.02009 0.00000 -0.00004 0.00012 0.00008 -3.02000 D67 -0.03505 0.00000 -0.00003 -0.00001 -0.00003 -0.03509 D68 3.06242 0.00000 -0.00002 -0.00004 -0.00005 3.06237 D69 3.04992 -0.00000 0.00007 -0.00006 0.00000 3.04992 D70 -0.03986 -0.00001 0.00008 -0.00012 -0.00004 -0.03990 D71 0.06173 0.00001 -0.00008 0.00013 0.00005 0.06179 D72 3.14046 0.00000 0.00001 0.00004 0.00005 3.14051 D73 -3.07066 0.00001 -0.00008 0.00012 0.00004 -3.07062 D74 0.00807 0.00000 0.00001 0.00003 0.00004 0.00811 D75 0.00561 0.00001 -0.00012 0.00023 0.00011 0.00571 D76 3.13442 0.00001 0.00016 0.00016 0.00031 3.13473 D77 -3.12091 -0.00000 -0.00038 -0.00001 -0.00039 -3.12130 D78 0.00790 -0.00000 -0.00010 -0.00008 -0.00018 0.00772 D79 -3.00063 -0.00001 -0.00376 -0.00013 -0.00388 -3.00451 D80 0.13810 -0.00000 -0.00373 -0.00012 -0.00385 0.13425 D81 0.15444 -0.00000 -0.00405 -0.00006 -0.00410 0.15033 D82 -2.99002 -0.00000 -0.00402 -0.00005 -0.00407 -2.99409 D83 -3.14061 0.00000 -0.00009 0.00001 -0.00008 -3.14070 D84 0.01225 0.00000 -0.00038 0.00000 -0.00038 0.01188 D85 0.00385 -0.00000 -0.00011 -0.00000 -0.00011 0.00373 D86 -3.12647 -0.00000 -0.00040 -0.00001 -0.00041 -3.12688 D87 3.14074 -0.00000 0.00010 -0.00001 0.00009 3.14083 D88 0.00111 -0.00000 0.00002 -0.00000 0.00002 0.00113 D89 -0.00366 0.00000 0.00012 0.00000 0.00012 -0.00353 D90 3.13990 0.00000 0.00005 0.00001 0.00005 3.13996 D91 -0.00148 0.00000 0.00001 0.00001 0.00002 -0.00147 D92 -3.13927 -0.00000 -0.00007 -0.00000 -0.00007 -3.13934 D93 3.12907 0.00000 0.00029 0.00001 0.00030 3.12938 D94 -0.00871 0.00000 0.00022 0.00000 0.00022 -0.00850 D95 -0.00111 -0.00000 0.00008 -0.00001 0.00007 -0.00104 D96 -3.14096 -0.00000 0.00006 -0.00001 0.00005 -3.14090 D97 3.13669 0.00000 0.00015 0.00000 0.00016 3.13685 D98 -0.00315 -0.00000 0.00014 0.00000 0.00014 -0.00301 D99 0.00130 0.00000 -0.00007 0.00000 -0.00006 0.00124 D100 3.14139 0.00000 -0.00001 0.00001 -0.00000 3.14138 D101 3.14115 0.00000 -0.00005 0.00000 -0.00005 3.14110 D102 -0.00196 0.00000 0.00001 0.00001 0.00001 -0.00194 D103 0.00110 -0.00000 -0.00004 -0.00000 -0.00004 0.00107 D104 3.14071 -0.00000 0.00004 -0.00001 0.00003 3.14074 D105 -3.13897 -0.00000 -0.00009 -0.00000 -0.00010 -3.13907 D106 0.00063 0.00000 -0.00002 -0.00001 -0.00003 0.00061 Item Value Threshold Converged? Maximum Force 0.000077 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.015157 0.000006 NO RMS Displacement 0.002460 0.000004 NO Predicted change in Energy=-5.817854D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178926 5.337802 7.760542 2 9 0 -0.063742 7.403167 1.230871 3 9 0 2.943332 10.139693 4.857419 4 8 0 2.661027 5.910473 5.074323 5 1 0 1.712571 5.732839 5.010010 6 7 0 4.865606 6.188164 1.582566 7 7 0 4.826336 8.206587 2.604793 8 7 0 4.671728 7.212091 3.506815 9 7 0 1.848484 7.718491 8.777662 10 7 0 -0.030667 9.144905 16.000687 11 6 0 4.941880 7.540795 1.470535 12 6 0 4.686799 6.020701 2.880208 13 6 0 4.373589 7.502830 4.884078 14 6 0 2.862729 7.303769 5.167272 15 6 0 2.033134 8.088401 4.104088 16 6 0 1.298153 7.382598 3.148348 17 6 0 0.639471 8.093770 2.154198 18 6 0 0.646670 9.491152 2.118954 19 6 0 1.407791 10.183536 3.046646 20 6 0 2.097549 9.478099 3.996794 21 6 0 2.496937 7.834865 6.495639 22 6 0 2.162260 7.109999 7.622459 23 6 0 1.772140 5.494526 9.387010 24 6 0 1.637979 6.842135 9.765206 25 6 0 1.282666 7.313199 11.110723 26 6 0 1.215030 6.434513 12.201086 27 6 0 0.876440 6.901511 13.462224 28 6 0 0.601824 8.263852 13.645724 29 6 0 0.669393 9.152515 12.562553 30 6 0 1.008460 8.675041 11.306762 31 6 0 0.253185 8.749593 14.944468 32 1 0 5.094686 8.050037 0.528718 33 1 0 4.565121 5.086211 3.406965 34 1 0 1.271120 6.299652 3.123701 35 1 0 0.016541 9.990059 1.381690 36 1 0 2.494198 8.912748 6.617130 37 1 0 1.633291 4.616158 10.003930 38 1 0 1.435686 5.379363 12.078941 39 1 0 0.826789 6.220028 14.304808 40 1 0 0.455426 10.205728 12.711531 41 1 0 1.063337 9.351873 10.461037 42 1 0 4.665177 8.532796 5.076607 43 1 0 4.935949 6.829737 5.535279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206380 0.000000 3 F 5.663091 5.448204 0.000000 4 O 2.788575 4.942128 4.244177 0.000000 5 H 2.817617 4.497464 4.578036 0.967088 0.000000 6 N 6.790343 5.089047 5.480363 4.138797 4.679350 7 N 6.466873 5.142568 3.515242 4.007402 4.647583 8 N 5.274583 5.257481 3.658187 2.862553 3.633785 9 N 2.609867 7.791668 4.735949 4.200461 4.261043 10 N 9.342180 14.872196 11.576126 11.708638 11.639418 11 C 7.214658 5.013246 4.713751 4.565910 5.121038 12 C 5.529325 5.215282 4.890310 2.988317 3.669462 13 C 4.216389 5.748545 2.999899 2.346201 3.198397 14 C 3.325307 4.906054 2.853939 1.410885 1.953308 15 C 4.577851 3.622404 2.367227 2.465558 2.544038 16 C 5.121454 2.352000 3.637184 2.780999 2.521752 17 C 6.434002 1.350546 4.098900 4.169005 3.857616 18 C 7.171168 2.377617 3.632417 5.060939 4.859966 19 C 6.804161 3.632203 2.374597 4.892969 4.874053 20 C 5.595935 4.077604 1.376129 3.769155 3.898947 21 C 2.817168 5.870369 2.862737 2.397989 2.690880 22 C 1.777647 6.774469 4.175471 2.860180 2.987252 23 C 1.683874 8.575312 6.592909 4.422940 4.383887 24 C 2.564043 8.720406 6.055097 4.890706 4.883440 25 C 3.991139 9.971579 7.060502 6.348673 6.316728 26 C 4.674431 11.086892 8.405048 7.290836 7.242339 27 C 6.053993 12.277687 9.423403 8.632716 8.573496 28 C 6.759022 12.462437 9.286319 9.124013 9.067267 29 C 6.315856 11.489331 8.094097 8.399466 8.356034 30 C 5.008276 10.212290 6.890787 7.015491 6.985800 31 C 8.182762 13.783181 10.531753 10.548842 10.484468 32 H 8.255735 5.246031 5.266179 5.582378 6.073721 33 H 4.971002 5.615162 5.501972 2.661778 3.335404 34 H 4.821781 2.565620 4.532989 2.426567 2.018494 35 H 8.185913 2.592528 4.546338 6.105069 5.845096 36 H 3.766567 6.150909 2.191733 3.379606 3.647683 37 H 2.418941 9.360230 7.662389 5.199281 5.117861 38 H 4.382088 11.136637 8.779755 7.130793 7.083176 39 H 6.740475 13.157534 10.444935 9.416056 9.349611 40 H 7.153981 11.829178 8.238999 9.035532 8.994474 41 H 4.964874 9.500723 5.962849 6.588819 6.575150 42 H 4.857257 6.199067 2.365356 3.300485 4.069653 43 H 3.844326 6.622210 3.922477 2.496557 3.445179 6 7 8 9 10 6 N 0.000000 7 N 2.262857 0.000000 8 N 2.188321 1.351505 0.000000 9 N 7.950744 6.870964 6.000748 0.000000 10 N 15.511222 14.280087 13.488704 7.598550 0.000000 11 C 1.359405 1.320292 2.080256 7.936925 15.441008 12 C 1.320564 2.207583 1.346207 6.761544 14.288530 13 C 3.587535 2.428043 1.438843 4.645714 12.069502 14 C 4.255138 3.352182 2.457234 3.773010 11.363292 15 C 4.241682 3.172353 2.843735 4.691825 12.120419 16 C 4.074932 3.663671 3.396848 5.666115 13.040479 17 C 4.671008 4.212553 4.343504 6.743354 13.902490 18 C 5.384874 4.399518 4.829220 6.994646 13.902560 19 C 5.482975 3.973665 4.437851 6.254215 13.074980 20 C 4.930954 3.316728 3.464284 5.100486 12.195646 21 C 5.697412 4.550050 3.748418 2.375218 9.922244 22 C 6.681179 5.785911 4.821450 1.342837 8.896318 23 C 8.423776 7.917186 6.777487 2.307195 7.766344 24 C 8.820479 7.956058 6.964766 1.336995 6.853346 25 C 10.241530 9.257785 8.325587 2.434664 5.384397 26 C 11.231223 10.405317 9.388490 3.710754 4.830626 27 C 12.551836 11.627067 10.658839 4.853601 3.507057 28 C 12.961793 11.821671 10.975782 5.054662 2.592711 29 C 12.122528 10.831986 10.089119 4.215695 3.508690 30 C 10.752772 9.514193 8.740648 2.831426 4.830475 31 C 14.365785 13.171034 12.357482 6.452724 1.162945 32 H 2.151661 2.099192 3.122516 8.870897 16.335538 33 H 2.152446 3.232408 2.130893 6.569124 14.007001 34 H 3.912526 4.067582 3.541674 5.857792 13.251675 35 H 6.165078 5.273602 5.822716 7.950877 14.643483 36 H 6.196270 4.694292 4.160280 2.551685 9.720082 37 H 9.156333 8.822354 7.627809 3.342829 7.696713 38 H 11.072144 10.452232 9.344100 4.066984 5.631127 39 H 13.347977 12.523303 11.504973 5.817095 3.488000 40 H 12.627128 11.191406 10.557740 4.858218 3.490011 41 H 10.163343 8.785921 8.121598 2.473488 5.650434 42 H 4.212576 2.498449 2.051476 4.721722 11.906349 43 H 4.005059 3.239672 2.081028 4.564578 11.813215 11 12 13 14 15 11 C 0.000000 12 C 2.088764 0.000000 13 C 3.460733 2.512031 0.000000 14 C 4.247931 3.194394 1.550007 0.000000 15 C 3.961853 3.579833 2.535549 1.560204 0.000000 16 C 4.014578 3.661910 3.533486 2.555419 1.397066 17 C 4.391344 4.604951 4.663164 3.826956 2.396747 18 C 4.761636 5.380166 5.048689 4.357500 2.798348 19 C 4.685936 5.301772 4.399807 3.860953 2.428750 20 C 4.269116 4.461455 3.141548 2.585195 1.395321 21 C 5.596061 4.599786 2.495837 1.476627 2.449268 22 C 6.764469 5.481679 3.541613 2.560497 3.654159 23 C 8.769552 7.149165 5.574694 4.718997 5.891143 24 C 8.955750 7.574513 5.634314 4.780598 5.810128 25 C 10.313820 9.000003 6.954199 6.149903 7.089223 26 C 11.413063 9.955059 8.040921 7.276336 8.304579 27 C 12.678214 11.281566 9.283115 8.538934 9.503755 28 C 12.945815 11.730945 9.569316 8.827094 9.649987 29 C 11.995193 10.940549 8.683404 7.932135 8.633526 30 C 10.654092 9.569875 7.345001 6.558356 7.298809 31 C 14.317540 13.139641 10.942742 10.222216 11.005419 32 H 1.081524 3.132743 4.448435 5.201416 4.707211 33 H 3.149079 1.079607 2.838766 3.303692 3.988745 34 H 4.212823 3.435690 3.764556 2.778066 2.177487 35 H 5.501432 6.309728 6.118570 5.444959 3.885151 36 H 5.861812 5.209224 2.919495 2.196979 2.684680 37 H 9.608283 7.876806 6.484982 5.668160 6.857440 38 H 11.379959 9.777409 8.056453 7.315118 8.443584 39 H 13.542414 12.060717 10.147686 9.424124 10.440344 40 H 12.393149 11.492340 9.161151 8.433998 9.003350 41 H 9.957522 9.038537 6.743827 5.954536 6.553447 42 H 3.750252 3.336954 1.087623 2.183472 2.840938 43 H 4.126474 2.786757 1.092413 2.158327 3.472589 16 17 18 19 20 16 C 0.000000 17 C 1.388511 0.000000 18 C 2.435176 1.397845 0.000000 19 C 2.804927 2.398729 1.385392 0.000000 20 C 2.397919 2.727181 2.373079 1.369740 0.000000 21 C 3.584130 4.729199 5.032112 4.312546 3.017277 22 C 4.564937 5.760952 6.185100 5.563624 4.330996 23 C 6.535317 7.768692 8.370444 7.894288 6.710378 24 C 6.647585 7.777599 8.152616 7.507130 6.358780 25 C 7.962692 9.013453 9.273612 8.560598 7.480563 26 C 9.102628 10.199234 10.550614 9.894246 8.795037 27 C 10.333698 11.373174 11.637388 10.933357 9.885559 28 C 10.557290 11.492846 11.592010 10.801631 9.839382 29 C 9.599750 10.462107 10.449112 9.600038 8.690101 30 C 8.265231 9.178423 9.231075 8.406221 7.434154 31 C 11.920951 12.812897 12.852959 12.039414 11.125825 32 H 4.660644 4.742683 4.938675 4.948229 4.801015 33 H 4.001669 5.101526 6.034629 6.006770 5.072030 34 H 1.083564 2.134895 3.403693 3.887052 3.398206 35 H 3.400362 2.140262 1.090655 2.178322 3.381045 36 H 3.975466 4.901887 4.897090 3.942530 2.709818 37 H 7.400305 8.642902 9.322652 8.913493 7.742073 38 H 9.153543 10.320004 10.804197 10.230504 9.086187 39 H 11.226769 12.295662 12.618547 11.949610 10.885082 40 H 10.006733 10.768079 10.618375 9.711720 8.897902 41 H 7.576846 8.412256 8.353643 7.468836 6.547669 42 H 4.046973 4.993949 5.080803 4.178068 2.941481 43 H 4.385961 5.611525 6.095271 5.467098 4.175796 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.789794 2.423961 0.000000 24 C 3.523264 2.222158 1.406087 0.000000 25 C 4.800582 3.603188 2.553105 1.469206 0.000000 26 C 6.013019 4.724125 3.018771 2.505705 1.401983 27 C 7.213214 5.983282 4.403323 3.775104 2.421582 28 C 7.409398 6.328195 5.213008 4.260671 2.791686 29 C 6.471751 5.550230 4.967998 3.755152 2.422188 30 C 5.105718 4.165897 3.792668 2.476334 1.402937 31 C 8.789417 7.742394 6.617252 5.690414 4.221452 32 H 6.511432 7.733301 9.799963 9.935822 11.271790 33 H 4.623028 5.257361 6.612745 7.216554 8.664980 34 H 3.902496 4.657211 6.334689 6.673714 8.051083 35 H 6.078627 7.200420 9.347571 9.100650 10.169697 36 H 1.084711 2.090639 4.458457 3.864056 4.921255 37 H 4.838808 3.488618 1.082313 2.238746 2.936318 38 H 6.191041 4.835622 2.715319 2.744812 2.168083 39 H 8.147405 6.872359 5.060117 4.653282 3.406615 40 H 6.958884 6.196408 5.914524 4.625259 3.407878 41 H 4.481172 3.780365 4.066332 2.667054 2.150904 42 H 2.683659 3.843216 6.015008 5.831400 7.024198 43 H 2.807375 3.482559 5.160262 5.363678 6.683247 26 27 28 29 30 26 C 0.000000 27 C 1.386794 0.000000 28 C 2.410285 1.401805 0.000000 29 C 2.795695 2.432960 1.402693 0.000000 30 C 2.421250 2.794433 2.409392 1.385626 0.000000 31 C 3.716299 2.449673 1.429766 2.451346 3.716034 32 H 12.405879 13.652409 13.866771 12.869027 11.543574 33 H 9.506713 10.863237 11.429667 10.748782 9.377437 34 H 9.078561 10.363545 10.724691 9.878908 8.524902 35 H 11.451534 12.498714 12.398745 11.231180 10.060827 36 H 6.241674 7.315568 7.307755 6.223782 4.925096 37 H 2.882508 4.213723 5.256639 5.296620 4.308400 38 H 1.084874 2.131470 3.386799 3.880433 3.411784 39 H 2.149972 1.084819 2.159217 3.414631 3.879223 40 H 3.880671 3.414475 2.159868 1.085004 2.149936 41 H 3.400260 3.878959 3.396912 2.147395 1.084603 42 H 8.189293 9.345276 9.487514 8.508215 7.225416 43 H 7.644242 8.906246 9.307021 8.542914 7.220826 31 32 33 34 35 31 C 0.000000 32 H 15.223119 0.000000 33 H 12.850180 4.165214 0.000000 34 H 12.114823 4.941401 3.521807 0.000000 35 H 13.621444 5.502618 6.988494 4.269388 0.000000 36 H 8.625157 6.676493 5.407057 4.530810 5.891453 37 H 6.587783 10.656098 7.234398 7.092452 10.287649 38 H 4.579083 12.406789 9.224015 9.003906 11.734721 39 H 2.671495 14.537693 11.576858 11.190216 13.486164 40 H 2.673432 13.213276 11.387449 10.385050 11.340390 41 H 4.595677 10.798033 8.956466 7.949574 9.161747 42 H 10.811446 4.593564 3.831014 4.507816 6.114397 43 H 10.683958 5.155577 2.776169 4.419013 7.172204 36 37 38 39 40 36 H 0.000000 37 H 5.538254 0.000000 38 H 6.590647 2.219729 0.000000 39 H 8.314529 4.660514 2.456004 0.000000 40 H 6.555160 6.321531 4.965367 4.308392 0.000000 41 H 4.125023 4.791742 4.305472 4.963767 2.482609 42 H 2.689001 6.986480 8.331052 10.258743 8.877656 43 H 3.386958 5.981331 7.561411 9.703689 9.108842 41 42 43 41 H 0.000000 42 H 6.529642 0.000000 43 H 6.754361 1.784407 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401224 0.0577760 0.0549372 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0669695690 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0222019034 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.003567 -0.002029 0.001120 Rot= 1.000000 0.000034 -0.000014 -0.000135 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2323 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2010 743. Error on total polarization charges = 0.01000 SCF Done: E(RAPFD) = -1753.59117450 A.U. after 8 cycles NFock= 8 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 -0.000003651 0.000051521 0.000009163 2 9 0.000008754 0.000004938 0.000000811 3 9 -0.000046157 -0.000052852 -0.000049066 4 8 0.000026900 0.000046078 0.000039076 5 1 -0.000028219 -0.000000728 -0.000019327 6 7 0.000020989 0.000007851 -0.000027534 7 7 0.000015690 -0.000000946 -0.000006222 8 7 0.000042708 -0.000006998 -0.000002904 9 7 -0.000002118 0.000009601 0.000013926 10 7 0.000013426 -0.000005753 -0.000016508 11 6 -0.000032041 0.000002666 0.000002953 12 6 -0.000031239 0.000007941 0.000036517 13 6 -0.000025903 0.000013553 -0.000000862 14 6 -0.000055605 -0.000039419 0.000013664 15 6 -0.000007235 -0.000010287 -0.000012524 16 6 0.000014803 -0.000010067 0.000026289 17 6 -0.000006290 0.000043091 -0.000002519 18 6 0.000005492 -0.000052363 -0.000003803 19 6 -0.000038478 0.000023888 -0.000031598 20 6 0.000095234 0.000036274 0.000089154 21 6 0.000025610 -0.000036216 -0.000033008 22 6 0.000001453 -0.000047344 -0.000014479 23 6 0.000000394 -0.000017291 -0.000022436 24 6 -0.000008007 0.000012514 0.000021215 25 6 0.000004365 0.000016353 -0.000015798 26 6 -0.000005089 0.000000817 -0.000000699 27 6 -0.000000631 0.000017204 -0.000006691 28 6 0.000015306 -0.000013873 -0.000026726 29 6 -0.000001189 -0.000007736 0.000017599 30 6 0.000004672 -0.000015426 -0.000011172 31 6 -0.000027438 0.000013219 0.000037053 32 1 0.000003073 -0.000002298 -0.000005732 33 1 0.000005714 -0.000008461 0.000000198 34 1 -0.000007711 -0.000006533 -0.000015922 35 1 -0.000005695 0.000014329 0.000000539 36 1 0.000006458 0.000008694 0.000013613 37 1 0.000003713 -0.000003420 0.000000957 38 1 0.000001759 -0.000007415 -0.000004394 39 1 -0.000000654 -0.000003726 0.000004363 40 1 0.000000299 0.000002792 0.000001075 41 1 0.000000571 0.000003798 -0.000000426 42 1 0.000003195 0.000014104 0.000006416 43 1 0.000012771 -0.000002069 -0.000004230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095234 RMS 0.000023322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085104 RMS 0.000012003 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= -7.93D-08 DEPred=-5.82D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 8.13D-03 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00027 0.00318 0.00517 0.00759 0.01100 Eigenvalues --- 0.01299 0.01528 0.01562 0.01754 0.01796 Eigenvalues --- 0.01822 0.01848 0.02011 0.02024 0.02062 Eigenvalues --- 0.02065 0.02123 0.02127 0.02146 0.02165 Eigenvalues --- 0.02166 0.02185 0.02195 0.02200 0.02220 Eigenvalues --- 0.02232 0.02302 0.02394 0.02474 0.02504 Eigenvalues --- 0.02515 0.02580 0.03436 0.04514 0.05511 Eigenvalues --- 0.05541 0.06139 0.06277 0.06829 0.07636 Eigenvalues --- 0.07935 0.08450 0.09233 0.11978 0.13026 Eigenvalues --- 0.15760 0.15776 0.15866 0.15975 0.16000 Eigenvalues --- 0.16003 0.16006 0.16014 0.16059 0.16103 Eigenvalues --- 0.16402 0.17224 0.20276 0.22039 0.22693 Eigenvalues --- 0.22905 0.23097 0.23675 0.23760 0.23824 Eigenvalues --- 0.24025 0.24278 0.24903 0.24968 0.25005 Eigenvalues --- 0.25133 0.25150 0.25648 0.25899 0.26940 Eigenvalues --- 0.28276 0.29394 0.32704 0.33637 0.34349 Eigenvalues --- 0.34420 0.34914 0.35064 0.35265 0.35299 Eigenvalues --- 0.35316 0.35384 0.35459 0.35618 0.35732 Eigenvalues --- 0.35907 0.36062 0.36359 0.38698 0.40347 Eigenvalues --- 0.40794 0.41143 0.41610 0.42329 0.42837 Eigenvalues --- 0.43383 0.44545 0.44801 0.45360 0.45931 Eigenvalues --- 0.46428 0.46652 0.46757 0.47957 0.48668 Eigenvalues --- 0.49405 0.51145 0.51785 0.52232 0.53808 Eigenvalues --- 0.54325 0.54745 0.56170 0.56757 0.59951 Eigenvalues --- 0.66021 0.79779 1.27807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.65034387D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.89389 -0.79845 0.69234 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00363217 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35927 -0.00005 0.00004 -0.00010 -0.00006 3.35920 R2 3.18206 -0.00001 -0.00012 0.00003 -0.00009 3.18197 R3 2.55216 -0.00001 -0.00000 -0.00001 -0.00001 2.55215 R4 2.60051 -0.00009 0.00001 -0.00007 -0.00006 2.60045 R5 1.82753 0.00003 -0.00005 0.00003 -0.00002 1.82751 R6 2.66619 -0.00005 0.00012 -0.00009 0.00004 2.66622 R7 2.56890 -0.00000 0.00002 -0.00001 0.00001 2.56891 R8 2.49550 0.00003 0.00006 -0.00001 0.00005 2.49555 R9 2.55398 0.00001 0.00003 -0.00002 0.00002 2.55399 R10 2.49499 0.00000 -0.00001 0.00000 -0.00000 2.49499 R11 2.54396 -0.00001 -0.00005 0.00001 -0.00004 2.54393 R12 2.71902 0.00001 0.00005 -0.00001 0.00004 2.71906 R13 2.53759 0.00001 -0.00002 -0.00001 -0.00003 2.53757 R14 2.52655 -0.00001 0.00005 -0.00002 0.00004 2.52659 R15 2.19765 -0.00002 0.00001 -0.00001 0.00000 2.19765 R16 2.04378 0.00000 0.00001 -0.00000 0.00001 2.04379 R17 2.04016 0.00001 -0.00001 0.00001 0.00000 2.04016 R18 2.92909 0.00002 -0.00006 0.00001 -0.00005 2.92904 R19 2.05531 0.00002 -0.00001 0.00001 0.00001 2.05531 R20 2.06436 0.00001 -0.00000 0.00001 0.00000 2.06436 R21 2.94836 -0.00001 -0.00016 0.00009 -0.00007 2.94828 R22 2.79042 -0.00004 -0.00004 -0.00004 -0.00008 2.79034 R23 2.64007 -0.00000 -0.00003 0.00001 -0.00002 2.64005 R24 2.63677 -0.00000 0.00005 0.00000 0.00005 2.63683 R25 2.62391 0.00001 0.00001 0.00000 0.00001 2.62392 R26 2.04764 0.00001 0.00002 0.00000 0.00002 2.04766 R27 2.64154 -0.00003 0.00002 -0.00002 -0.00000 2.64154 R28 2.61801 -0.00000 0.00004 -0.00002 0.00002 2.61803 R29 2.06104 0.00001 0.00001 0.00001 0.00001 2.06105 R30 2.58843 0.00005 -0.00002 0.00004 0.00001 2.58845 R31 2.60971 -0.00002 -0.00000 -0.00001 -0.00001 2.60970 R32 2.04981 0.00001 0.00002 0.00000 0.00002 2.04983 R33 2.65712 0.00002 0.00003 -0.00000 0.00003 2.65715 R34 2.04527 0.00000 -0.00001 -0.00000 -0.00001 2.04527 R35 2.77640 -0.00002 0.00001 -0.00001 -0.00000 2.77639 R36 2.64936 -0.00000 0.00002 -0.00000 0.00002 2.64938 R37 2.65117 -0.00001 0.00000 -0.00000 -0.00000 2.65117 R38 2.62066 0.00000 0.00002 -0.00001 0.00001 2.62067 R39 2.05011 0.00001 -0.00002 0.00001 -0.00001 2.05010 R40 2.64903 -0.00001 -0.00001 -0.00000 -0.00002 2.64901 R41 2.05001 0.00001 -0.00001 0.00001 -0.00000 2.05001 R42 2.65070 -0.00001 0.00000 -0.00001 -0.00001 2.65070 R43 2.70187 0.00002 -0.00001 0.00002 0.00001 2.70188 R44 2.61845 0.00001 0.00000 0.00000 0.00001 2.61846 R45 2.05036 0.00000 -0.00002 0.00001 -0.00001 2.05035 R46 2.04960 0.00000 -0.00001 0.00000 -0.00000 2.04960 A1 1.55077 0.00001 0.00000 -0.00000 0.00000 1.55077 A2 1.90284 -0.00001 0.00002 0.00002 0.00004 1.90288 A3 1.78724 -0.00000 0.00004 -0.00003 0.00000 1.78724 A4 1.78475 0.00000 0.00007 -0.00005 0.00002 1.78477 A5 1.91695 0.00000 -0.00003 0.00002 -0.00001 1.91694 A6 2.11049 0.00001 0.00004 -0.00002 0.00002 2.11051 A7 2.24809 -0.00001 -0.00002 -0.00002 -0.00004 2.24804 A8 1.95540 -0.00001 0.00007 -0.00003 0.00004 1.95544 A9 2.01092 0.00000 -0.00008 0.00005 -0.00002 2.01090 A10 2.15101 -0.00001 0.00002 -0.00003 -0.00001 2.15100 A11 2.12122 0.00000 0.00006 -0.00003 0.00003 2.12125 A12 1.92481 -0.00000 -0.00000 0.00000 0.00000 1.92482 A13 2.21990 -0.00000 0.00007 -0.00004 0.00003 2.21993 A14 2.13847 0.00001 -0.00007 0.00004 -0.00003 2.13844 A15 1.92934 0.00000 -0.00002 -0.00001 -0.00003 1.92930 A16 1.88099 0.00000 -0.00005 0.00004 -0.00002 1.88097 A17 1.91711 -0.00001 0.00005 -0.00006 -0.00001 1.91710 A18 1.92901 -0.00001 0.00008 0.00000 0.00008 1.92909 A19 1.88993 0.00001 0.00002 0.00002 0.00003 1.88996 A20 1.91766 -0.00000 -0.00007 0.00001 -0.00006 1.91761 A21 1.82775 0.00002 -0.00003 0.00006 0.00003 1.82779 A22 1.95598 0.00000 0.00005 0.00001 0.00006 1.95604 A23 1.95955 -0.00001 -0.00003 -0.00002 -0.00005 1.95950 A24 1.90626 -0.00001 0.00007 0.00002 0.00009 1.90634 A25 1.93867 -0.00001 0.00004 0.00005 0.00008 1.93876 A26 1.87593 0.00001 -0.00010 -0.00011 -0.00020 1.87573 A27 2.08500 0.00003 0.00014 -0.00004 0.00011 2.08511 A28 2.12790 -0.00003 -0.00006 0.00000 -0.00006 2.12784 A29 2.06559 0.00001 -0.00007 0.00003 -0.00004 2.06555 A30 2.07215 -0.00001 0.00007 -0.00004 0.00003 2.07218 A31 2.13365 0.00002 0.00004 0.00005 0.00009 2.13374 A32 2.07575 -0.00001 -0.00010 -0.00002 -0.00012 2.07563 A33 2.06530 -0.00001 -0.00002 0.00000 -0.00002 2.06528 A34 2.09050 -0.00001 0.00009 -0.00003 0.00005 2.09056 A35 2.12660 0.00001 -0.00006 0.00003 -0.00004 2.12656 A36 2.07779 0.00000 0.00005 -0.00001 0.00004 2.07784 A37 2.06162 0.00001 -0.00007 0.00004 -0.00003 2.06159 A38 2.14296 -0.00001 0.00002 -0.00003 -0.00001 2.14294 A39 2.07574 -0.00001 -0.00007 0.00001 -0.00006 2.07569 A40 2.04779 -0.00001 -0.00009 0.00004 -0.00006 2.04773 A41 2.08946 0.00002 0.00003 0.00001 0.00003 2.08949 A42 2.14484 -0.00001 0.00007 -0.00004 0.00003 2.14487 A43 2.22090 0.00001 0.00011 -0.00006 0.00005 2.22095 A44 2.04743 0.00001 -0.00006 0.00005 -0.00001 2.04741 A45 2.01482 -0.00002 -0.00005 0.00001 -0.00004 2.01478 A46 1.96830 0.00001 -0.00004 0.00004 -0.00000 1.96830 A47 2.19492 0.00000 0.00004 -0.00004 -0.00000 2.19492 A48 2.11848 -0.00001 0.00000 0.00001 0.00001 2.11850 A49 1.95202 -0.00000 0.00009 -0.00003 0.00006 1.95208 A50 2.10137 0.00000 -0.00011 0.00000 -0.00011 2.10126 A51 2.22971 0.00000 0.00003 0.00002 0.00005 2.22977 A52 1.99821 -0.00001 -0.00011 0.00002 -0.00010 1.99811 A53 2.09944 -0.00001 -0.00001 -0.00003 -0.00004 2.09941 A54 2.18547 0.00001 0.00012 0.00001 0.00014 2.18561 A55 2.12113 -0.00001 0.00006 -0.00000 0.00006 2.12119 A56 2.07884 0.00001 -0.00002 0.00001 -0.00002 2.07882 A57 2.08321 0.00000 -0.00004 -0.00000 -0.00004 2.08317 A58 2.10364 -0.00000 0.00001 0.00000 0.00001 2.10365 A59 2.10854 -0.00000 0.00010 -0.00002 0.00008 2.10862 A60 2.07096 0.00000 -0.00010 0.00002 -0.00009 2.07087 A61 2.08764 0.00000 0.00001 0.00001 0.00001 2.08765 A62 2.10129 -0.00000 -0.00002 0.00001 -0.00002 2.10127 A63 2.09425 -0.00000 0.00002 -0.00001 0.00001 2.09426 A64 2.10039 -0.00000 -0.00000 -0.00001 -0.00001 2.10038 A65 2.09076 0.00000 0.00000 0.00001 0.00001 2.09077 A66 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A67 2.08671 0.00000 -0.00002 0.00001 -0.00000 2.08670 A68 2.09376 -0.00000 0.00003 -0.00001 0.00002 2.09378 A69 2.10272 -0.00000 -0.00002 -0.00000 -0.00002 2.10270 A70 2.10478 -0.00000 0.00004 -0.00001 0.00003 2.10481 A71 2.07934 0.00000 0.00001 0.00000 0.00001 2.07935 A72 2.09906 -0.00000 -0.00005 0.00001 -0.00004 2.09902 A73 3.14184 0.00000 0.00002 -0.00000 0.00002 3.14186 A74 3.14132 0.00002 0.00029 -0.00006 0.00022 3.14154 D1 -0.00831 0.00000 0.00032 -0.00032 0.00000 -0.00830 D2 3.07508 0.00000 0.00037 -0.00014 0.00023 3.07531 D3 0.00147 -0.00000 -0.00025 0.00032 0.00006 0.00153 D4 3.12969 0.00000 0.00036 0.00014 0.00050 3.13019 D5 -2.88568 0.00001 0.00142 -0.00006 0.00136 -2.88432 D6 -0.82125 0.00001 0.00152 -0.00000 0.00151 -0.81974 D7 1.29216 0.00002 0.00141 -0.00015 0.00126 1.29342 D8 0.00317 0.00001 -0.00001 0.00019 0.00017 0.00335 D9 3.13568 -0.00000 -0.00000 0.00004 0.00004 3.13571 D10 -0.01053 -0.00001 -0.00000 -0.00024 -0.00024 -0.01077 D11 3.13042 -0.00000 0.00004 -0.00003 0.00001 3.13043 D12 -0.01164 0.00001 -0.00002 -0.00009 -0.00012 -0.01175 D13 -3.03172 0.00001 0.00003 0.00008 0.00012 -3.03160 D14 0.00523 -0.00001 0.00002 -0.00006 -0.00004 0.00519 D15 -3.12745 0.00000 0.00001 0.00008 0.00009 -3.12735 D16 0.01470 0.00000 0.00001 0.00022 0.00024 0.01493 D17 -3.12629 -0.00000 -0.00002 0.00002 -0.00000 -3.12629 D18 3.02246 -0.00000 -0.00004 0.00003 -0.00001 3.02244 D19 -0.11853 -0.00001 -0.00008 -0.00017 -0.00025 -0.11878 D20 1.75562 -0.00001 -0.00004 -0.00014 -0.00018 1.75544 D21 -0.35420 -0.00001 -0.00009 -0.00016 -0.00025 -0.35444 D22 -2.44305 0.00000 -0.00000 -0.00016 -0.00016 -2.44321 D23 -1.23913 0.00000 0.00003 0.00007 0.00010 -1.23903 D24 2.93424 0.00000 -0.00002 0.00005 0.00003 2.93427 D25 0.84539 0.00001 0.00007 0.00005 0.00011 0.84550 D26 0.01307 -0.00000 -0.00030 0.00023 -0.00007 0.01299 D27 -3.07320 -0.00000 -0.00035 0.00006 -0.00029 -3.07349 D28 -0.01215 0.00000 0.00011 0.00002 0.00013 -0.01202 D29 3.14134 0.00000 -0.00015 -0.00003 -0.00018 3.14116 D30 1.20711 -0.00000 0.00000 -0.00007 -0.00007 1.20704 D31 -0.89078 -0.00001 -0.00008 -0.00013 -0.00021 -0.89098 D32 -2.95693 -0.00000 -0.00002 -0.00004 -0.00006 -2.95699 D33 -2.99507 0.00000 -0.00003 -0.00003 -0.00006 -2.99513 D34 1.19022 -0.00000 -0.00011 -0.00009 -0.00020 1.19003 D35 -0.87593 -0.00000 -0.00006 0.00000 -0.00005 -0.87598 D36 -0.89374 0.00000 -0.00006 -0.00000 -0.00006 -0.89380 D37 -2.99163 -0.00000 -0.00014 -0.00006 -0.00020 -2.99182 D38 1.22541 0.00000 -0.00008 0.00003 -0.00005 1.22536 D39 -0.08495 -0.00001 0.00015 -0.00001 0.00014 -0.08481 D40 -3.12079 -0.00001 0.00003 -0.00001 0.00002 -3.12076 D41 1.93230 0.00001 0.00019 0.00008 0.00027 1.93257 D42 -1.10354 0.00001 0.00007 0.00008 0.00015 -1.10339 D43 -2.24593 -0.00001 0.00022 0.00009 0.00030 -2.24562 D44 1.00142 -0.00001 0.00010 0.00008 0.00018 1.00160 D45 0.14726 -0.00000 -0.00042 -0.00056 -0.00098 0.14628 D46 -3.00368 -0.00000 -0.00041 -0.00036 -0.00077 -3.00445 D47 -1.89276 -0.00002 -0.00040 -0.00065 -0.00105 -1.89381 D48 1.23949 -0.00002 -0.00039 -0.00045 -0.00084 1.23865 D49 2.30605 0.00000 -0.00045 -0.00063 -0.00107 2.30498 D50 -0.84488 0.00000 -0.00043 -0.00043 -0.00087 -0.84575 D51 -3.06564 -0.00000 -0.00021 0.00001 -0.00020 -3.06584 D52 0.01398 -0.00000 -0.00002 -0.00013 -0.00015 0.01383 D53 -0.02603 -0.00000 -0.00010 0.00001 -0.00009 -0.02612 D54 3.05359 -0.00001 0.00009 -0.00013 -0.00004 3.05356 D55 0.01706 0.00000 0.00027 -0.00003 0.00024 0.01730 D56 3.10805 0.00001 0.00036 0.00007 0.00042 3.10847 D57 -3.01990 0.00000 0.00015 -0.00003 0.00011 -3.01979 D58 0.07108 0.00001 0.00023 0.00007 0.00030 0.07138 D59 3.13648 -0.00000 -0.00012 -0.00001 -0.00013 3.13635 D60 -0.04784 -0.00000 -0.00009 -0.00008 -0.00017 -0.04801 D61 0.05477 -0.00000 -0.00030 0.00012 -0.00019 0.05458 D62 -3.12955 -0.00000 -0.00027 0.00005 -0.00022 -3.12977 D63 -3.10540 0.00000 0.00019 0.00000 0.00019 -3.10521 D64 0.07826 0.00001 0.00022 0.00006 0.00028 0.07854 D65 0.07952 0.00000 0.00016 0.00007 0.00023 0.07975 D66 -3.02000 0.00000 0.00019 0.00012 0.00032 -3.01968 D67 -0.03509 0.00000 -0.00003 0.00001 -0.00002 -0.03511 D68 3.06237 0.00000 -0.00008 -0.00004 -0.00012 3.06225 D69 3.04992 -0.00000 -0.00008 0.00003 -0.00005 3.04987 D70 -0.03990 -0.00001 -0.00017 -0.00008 -0.00024 -0.04015 D71 0.06179 -0.00000 -0.00002 0.00012 0.00010 0.06189 D72 3.14051 0.00000 0.00003 0.00032 0.00035 3.14086 D73 -3.07062 -0.00000 -0.00003 -0.00007 -0.00010 -3.07072 D74 0.00811 0.00000 0.00002 0.00012 0.00015 0.00826 D75 0.00571 -0.00000 0.00015 -0.00027 -0.00012 0.00559 D76 3.13473 -0.00000 0.00042 -0.00022 0.00020 3.13493 D77 -3.12130 -0.00000 -0.00052 -0.00008 -0.00060 -3.12190 D78 0.00772 -0.00000 -0.00025 -0.00002 -0.00027 0.00745 D79 -3.00451 -0.00000 -0.00503 -0.00007 -0.00510 -3.00961 D80 0.13425 -0.00000 -0.00499 -0.00003 -0.00503 0.12923 D81 0.15033 -0.00000 -0.00532 -0.00012 -0.00545 0.14489 D82 -2.99409 -0.00000 -0.00528 -0.00009 -0.00537 -2.99946 D83 -3.14070 0.00000 -0.00011 0.00006 -0.00005 -3.14075 D84 0.01188 0.00000 -0.00048 0.00006 -0.00042 0.01146 D85 0.00373 -0.00000 -0.00015 0.00002 -0.00013 0.00360 D86 -3.12688 -0.00000 -0.00052 0.00003 -0.00050 -3.12738 D87 3.14083 -0.00000 0.00012 -0.00005 0.00007 3.14090 D88 0.00113 -0.00000 0.00004 -0.00005 -0.00002 0.00111 D89 -0.00353 0.00000 0.00016 -0.00002 0.00014 -0.00339 D90 3.13996 -0.00000 0.00008 -0.00002 0.00006 3.14002 D91 -0.00147 0.00000 0.00003 -0.00000 0.00002 -0.00144 D92 -3.13934 -0.00000 -0.00009 -0.00001 -0.00009 -3.13944 D93 3.12938 0.00000 0.00040 -0.00001 0.00039 3.12976 D94 -0.00850 -0.00000 0.00028 -0.00001 0.00027 -0.00823 D95 -0.00104 -0.00000 0.00009 -0.00002 0.00007 -0.00097 D96 -3.14090 -0.00000 0.00007 -0.00003 0.00004 -3.14086 D97 3.13685 -0.00000 0.00020 -0.00002 0.00019 3.13704 D98 -0.00301 -0.00000 0.00018 -0.00003 0.00016 -0.00286 D99 0.00124 0.00000 -0.00008 0.00002 -0.00006 0.00118 D100 3.14138 0.00000 0.00000 0.00001 0.00001 3.14140 D101 3.14110 0.00000 -0.00005 0.00003 -0.00002 3.14108 D102 -0.00194 0.00000 0.00002 0.00002 0.00005 -0.00190 D103 0.00107 -0.00000 -0.00005 -0.00000 -0.00005 0.00101 D104 3.14074 -0.00000 0.00004 -0.00000 0.00003 3.14078 D105 -3.13907 -0.00000 -0.00012 0.00000 -0.00012 -3.13919 D106 0.00061 0.00000 -0.00004 0.00000 -0.00004 0.00057 Item Value Threshold Converged? Maximum Force 0.000085 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.021867 0.000006 NO RMS Displacement 0.003632 0.000004 NO Predicted change in Energy=-7.370353D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180207 5.337807 7.760577 2 9 0 -0.064997 7.400412 1.232730 3 9 0 2.942183 10.139702 4.857022 4 8 0 2.663545 5.910396 5.074781 5 1 0 1.715323 5.731893 5.009618 6 7 0 4.866427 6.189279 1.582227 7 7 0 4.825478 8.207959 2.603852 8 7 0 4.672393 7.213576 3.506271 9 7 0 1.849025 7.718405 8.777565 10 7 0 -0.031053 9.145509 16.000159 11 6 0 4.941153 7.541963 1.469729 12 6 0 4.688271 6.022034 2.880013 13 6 0 4.374508 7.504393 4.883594 14 6 0 2.863971 7.303918 5.167380 15 6 0 2.033128 8.087637 4.104554 16 6 0 1.298115 7.381173 3.149341 17 6 0 0.638097 8.091714 2.155617 18 6 0 0.643874 9.489103 2.120466 19 6 0 1.405067 10.182238 3.047552 20 6 0 2.096296 9.477406 3.997089 21 6 0 2.498042 7.834875 6.495717 22 6 0 2.163314 7.109969 7.622489 23 6 0 1.772809 5.494462 9.386847 24 6 0 1.638195 6.842037 9.765056 25 6 0 1.282532 7.313156 11.110460 26 6 0 1.208624 6.433544 12.199680 27 6 0 0.869877 6.900693 13.460727 28 6 0 0.601402 8.264102 13.645311 29 6 0 0.675163 9.153670 12.563293 30 6 0 1.014310 8.676031 11.307582 31 6 0 0.252671 8.750008 14.943975 32 1 0 5.093019 8.051061 0.527679 33 1 0 4.567832 5.087595 3.407146 34 1 0 1.271925 6.298196 3.124677 35 1 0 0.012551 9.987405 1.383804 36 1 0 2.495029 8.912767 6.617221 37 1 0 1.634349 4.616013 10.003736 38 1 0 1.424114 5.377425 12.076743 39 1 0 0.815291 6.218450 14.302386 40 1 0 0.465949 10.207719 12.713076 41 1 0 1.073961 9.353597 10.462771 42 1 0 4.665233 8.534679 5.075737 43 1 0 4.937797 6.832031 5.534748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.204725 0.000000 3 F 5.662988 5.448149 0.000000 4 O 2.788364 4.942312 4.244065 0.000000 5 H 2.817658 4.496485 4.577908 0.967074 0.000000 6 N 6.790640 5.089983 5.480222 4.138647 4.678212 7 N 6.467383 5.142844 3.514997 4.007273 4.646684 8 N 5.275284 5.258019 3.657919 2.862512 3.633139 9 N 2.609826 7.790322 4.735856 4.200350 4.261634 10 N 9.342322 14.870221 11.575753 11.708573 11.640214 11 C 7.214977 5.013755 4.713585 4.565733 5.119878 12 C 5.529779 5.216034 4.890048 2.988141 3.668490 13 C 4.217355 5.748810 2.999518 2.346226 3.198265 14 C 3.325327 4.906081 2.853788 1.410904 1.953341 15 C 4.577085 3.622399 2.367184 2.465592 2.543554 16 C 5.120247 2.351987 3.637116 2.781169 2.520876 17 C 6.432549 1.350540 4.098860 4.169186 3.856746 18 C 7.169689 2.377646 3.632388 5.061047 4.859201 19 C 6.803085 3.632248 2.374598 4.893063 4.873554 20 C 5.595280 4.077593 1.376098 3.769184 3.898617 21 C 2.817133 5.870005 2.862658 2.397931 2.691407 22 C 1.777615 6.773385 4.175371 2.860074 2.987789 23 C 1.683826 8.573203 6.592799 4.422706 4.384041 24 C 2.564064 8.718557 6.055062 4.890601 4.883908 25 C 3.991183 9.969604 7.060403 6.348571 6.317276 26 C 4.674425 11.082911 8.405680 7.290724 7.241964 27 C 6.054030 12.273859 9.423872 8.632613 8.573337 28 C 6.759136 12.460426 9.286073 9.123943 9.067971 29 C 6.316016 11.489274 8.093099 8.399423 8.357541 30 C 5.008423 10.212480 6.889757 7.015449 6.987397 31 C 8.182892 13.781167 10.531446 10.548777 10.485219 32 H 8.255969 5.246481 5.266092 5.582197 6.072490 33 H 4.971491 5.616076 5.501696 2.661638 3.334643 34 H 4.820674 2.565483 4.532984 2.426912 2.017500 35 H 8.184175 2.592560 4.546337 6.105169 5.844257 36 H 3.766525 6.150910 2.191716 3.379608 3.648326 37 H 2.418823 9.357948 7.662259 5.198967 5.117905 38 H 4.382069 11.131152 8.781126 7.130758 7.081998 39 H 6.740460 13.152485 10.445803 9.415925 9.348922 40 H 7.154158 11.830521 8.237351 9.035484 8.996512 41 H 4.965098 9.502937 5.960926 6.588842 6.577610 42 H 4.858365 6.199221 2.364918 3.300549 4.069637 43 H 3.845949 6.622564 3.922050 2.496639 3.445345 6 7 8 9 10 6 N 0.000000 7 N 2.262844 0.000000 8 N 2.188328 1.351515 0.000000 9 N 7.950838 6.871220 6.001066 0.000000 10 N 15.511330 14.280263 13.488958 7.598499 0.000000 11 C 1.359410 1.320290 2.080283 7.937056 15.441100 12 C 1.320590 2.207568 1.346188 6.761665 14.288679 13 C 3.587552 2.428086 1.438864 4.646167 12.069807 14 C 4.255064 3.352085 2.457200 3.772976 11.363174 15 C 4.241871 3.172349 2.843878 4.691190 12.119627 16 C 4.075452 3.663799 3.397240 5.665167 13.039290 17 C 4.671917 4.212907 4.344070 6.742099 13.900704 18 C 5.385953 4.400092 4.829850 6.993192 13.900340 19 C 5.483786 3.974149 4.438333 6.253049 13.073151 20 C 4.931222 3.316781 3.464405 5.099821 12.194649 21 C 5.697334 4.550029 3.748414 2.375209 9.922121 22 C 6.681261 5.786140 4.821769 1.342822 8.896293 23 C 8.424093 7.917757 6.778209 2.307153 7.766592 24 C 8.820786 7.956592 6.965399 1.337015 6.853384 25 C 10.241807 9.258267 8.326149 2.434654 5.384439 26 C 11.232519 10.407213 9.390500 3.711044 4.830652 27 C 12.552978 11.628733 10.660591 4.853801 3.507077 28 C 12.961995 11.822004 10.976188 5.054632 2.592718 29 C 12.121804 10.830972 10.088184 4.215410 3.508682 30 C 10.751989 9.513096 8.739611 2.831040 4.830473 31 C 14.365945 13.171295 12.357817 6.452687 1.162946 32 H 2.151661 2.099212 3.122550 8.871007 16.335592 33 H 2.152486 3.232388 2.130857 6.569206 14.007155 34 H 3.912985 4.067700 3.542134 5.857062 13.250773 35 H 6.166461 5.274392 5.823498 7.949131 14.640646 36 H 6.196134 4.694132 4.160069 2.551648 9.719814 37 H 9.156598 8.822905 7.628504 3.342815 7.697206 38 H 11.074452 10.455470 9.347499 4.067593 5.631089 39 H 13.349719 12.525791 11.507546 5.817399 3.488037 40 H 12.625683 11.189323 10.555772 4.857761 3.490016 41 H 10.161681 8.783448 8.119193 2.472751 5.650400 42 H 4.212599 2.498527 2.051484 4.722379 11.906771 43 H 4.005077 3.239744 2.081041 4.565308 11.813826 11 12 13 14 15 11 C 0.000000 12 C 2.088788 0.000000 13 C 3.460776 2.512006 0.000000 14 C 4.247820 3.194267 1.549983 0.000000 15 C 3.961902 3.579943 2.535574 1.560165 0.000000 16 C 4.014807 3.662370 3.533696 2.555455 1.397056 17 C 4.391920 4.605674 4.663429 3.826990 2.396765 18 C 4.762502 5.380950 5.048919 4.357471 2.798346 19 C 4.686628 5.302338 4.399941 3.860932 2.428800 20 C 4.269273 4.461589 3.141483 2.585141 1.395348 21 C 5.595994 4.599654 2.495853 1.476584 2.449020 22 C 6.764574 5.481796 3.542103 2.560488 3.653580 23 C 8.769916 7.149626 5.575657 4.718969 5.890242 24 C 8.956109 7.574905 5.635139 4.780637 5.809370 25 C 10.314143 9.000351 6.954908 6.149897 7.088437 26 C 11.414561 9.956579 8.043298 7.276741 8.303427 27 C 12.679532 11.282893 9.285154 8.539239 9.502629 28 C 12.946031 11.731198 9.569805 8.827032 9.649198 29 C 11.994309 10.939749 8.682341 7.931709 8.633121 30 C 10.653148 9.568992 7.343792 6.557898 7.298480 31 C 14.317701 13.139847 10.943142 10.222127 11.004628 32 H 1.081527 3.132769 4.448494 5.201317 4.707260 33 H 3.149107 1.079607 2.838695 3.303582 3.988903 34 H 4.212961 3.436210 3.764933 2.778259 2.177542 35 H 5.502608 6.310718 6.118868 5.444919 3.885142 36 H 5.861681 5.208970 2.919147 2.196941 2.684714 37 H 9.608611 7.877230 6.485912 5.668081 6.856496 38 H 11.382598 9.780086 8.060410 7.316000 8.442271 39 H 13.544428 12.062718 10.150632 9.424632 10.439003 40 H 12.391391 11.490740 9.158908 8.433274 9.003192 41 H 9.955501 9.036635 6.740948 5.953695 6.553593 42 H 3.750321 3.336933 1.087625 2.183510 2.840954 43 H 4.126548 2.786750 1.092414 2.158331 3.472622 16 17 18 19 20 16 C 0.000000 17 C 1.388517 0.000000 18 C 2.435156 1.397843 0.000000 19 C 2.804954 2.398767 1.385403 0.000000 20 C 2.397907 2.727179 2.373053 1.369747 0.000000 21 C 3.583839 4.728830 5.031624 4.312140 3.017027 22 C 4.564117 5.759930 6.183950 5.562717 4.330447 23 C 6.533873 7.766851 8.368510 7.892854 6.709544 24 C 6.646353 7.775954 8.150791 7.505742 6.358024 25 C 7.961424 9.011696 9.271603 8.559038 7.479722 26 C 9.100254 10.195990 10.547319 9.892054 8.794063 27 C 10.331453 11.370037 11.634108 10.931110 9.884533 28 C 10.556057 11.491045 11.589844 10.799889 9.838445 29 C 9.599599 10.461780 10.448260 9.598960 8.689320 30 C 8.265234 9.178313 9.230461 8.405322 7.433452 31 C 11.919733 12.811089 12.850747 12.037615 11.124854 32 H 4.660811 4.743223 4.939618 4.949006 4.801209 33 H 4.002251 5.102340 6.035417 6.007310 5.072174 34 H 1.083575 2.134836 3.403642 3.887089 3.398245 35 H 3.400329 2.140245 1.090662 2.178330 3.381028 36 H 3.975496 4.901860 4.896912 3.942348 2.709778 37 H 7.398776 8.640948 9.320622 8.912010 7.741210 38 H 9.150376 10.315712 10.800098 10.228043 9.085289 39 H 11.223879 12.291644 12.614506 11.946998 10.883976 40 H 10.007342 10.768800 10.618449 9.711074 8.897181 41 H 7.578057 8.413746 8.354483 7.468718 6.547178 42 H 4.047105 4.994111 5.080934 4.178118 2.941369 43 H 4.386229 5.611840 6.095501 5.467194 4.175707 21 22 23 24 25 21 C 0.000000 22 C 1.380994 0.000000 23 C 3.789740 2.423906 0.000000 24 C 3.523300 2.222191 1.406101 0.000000 25 C 4.800573 3.603193 2.553205 1.469204 0.000000 26 C 6.013444 4.724369 3.018643 2.505751 1.401991 27 C 7.213527 5.983460 4.403324 3.775147 2.421603 28 C 7.409330 6.328189 5.213215 4.260702 2.791721 29 C 6.471289 5.550032 4.968344 3.755158 2.422213 30 C 5.105198 4.165654 3.793010 2.476319 1.402937 31 C 8.789324 7.742380 6.617482 5.690451 4.221492 32 H 6.511384 7.733379 9.800248 9.936130 11.272070 33 H 4.622862 5.257454 6.613208 7.216915 8.665296 34 H 3.902392 4.656594 6.333376 6.672673 8.050031 35 H 6.078051 7.199069 9.345252 9.098431 10.167217 36 H 1.084722 2.090616 4.458390 3.864059 4.921189 37 H 4.838722 3.488546 1.082310 2.238786 2.936527 38 H 6.191948 4.836166 2.714926 2.744961 2.168133 39 H 8.147918 6.872627 5.059992 4.653321 3.406624 40 H 6.958113 6.196062 5.914936 4.625235 3.407886 41 H 4.480182 3.779915 4.066807 2.667039 2.150907 42 H 2.683801 3.843871 6.016204 5.832470 7.025145 43 H 2.807412 3.483342 5.161871 5.364977 6.684385 26 27 28 29 30 26 C 0.000000 27 C 1.386801 0.000000 28 C 2.410293 1.401797 0.000000 29 C 2.795690 2.432942 1.402688 0.000000 30 C 2.421228 2.794408 2.409389 1.385630 0.000000 31 C 3.716317 2.449681 1.429772 2.451344 3.716036 32 H 12.407275 13.653644 13.866949 12.868147 11.542650 33 H 9.508128 10.864469 11.429907 10.748064 9.376635 34 H 9.076233 10.361398 10.723718 9.879137 8.525281 35 H 11.447431 12.494593 12.396010 11.230100 10.060049 36 H 6.242213 7.315950 7.307574 6.222999 4.924232 37 H 2.882157 4.213664 5.257053 5.297330 4.309085 38 H 1.084867 2.131416 3.386763 3.880423 3.411796 39 H 2.149966 1.084817 2.159211 3.414616 3.879197 40 H 3.880662 3.414463 2.159874 1.084999 2.149926 41 H 3.400249 3.878933 3.396891 2.147371 1.084600 42 H 8.192281 9.347870 9.488178 8.506898 7.223926 43 H 7.647669 8.909199 9.307867 8.541692 7.219398 31 32 33 34 35 31 C 0.000000 32 H 15.223242 0.000000 33 H 12.850382 4.165246 0.000000 34 H 12.113880 4.941425 3.522547 0.000000 35 H 13.618629 5.503956 6.989466 4.269300 0.000000 36 H 8.624934 6.676422 5.406758 4.530986 5.891197 37 H 6.588241 10.656340 7.234826 7.091018 10.285198 38 H 4.579041 12.409273 9.226531 9.000582 11.729593 39 H 2.671510 14.539600 11.578716 11.187318 13.481067 40 H 2.673447 13.211543 11.386020 10.386115 11.340481 41 H 4.595653 10.796086 8.954761 7.951245 9.162748 42 H 10.811993 4.593661 3.830936 4.508108 6.114592 43 H 10.684690 5.155664 2.776080 4.419507 7.172501 36 37 38 39 40 36 H 0.000000 37 H 5.538171 0.000000 38 H 6.591803 2.218402 0.000000 39 H 8.315205 4.660156 2.455907 0.000000 40 H 6.553893 6.322409 4.965353 4.308389 0.000000 41 H 4.123350 4.792645 4.305514 4.963739 2.482555 42 H 2.688663 6.987658 8.335897 10.262457 8.874796 43 H 3.386492 5.982922 7.567003 9.707885 9.106102 41 42 43 41 H 0.000000 42 H 6.525948 0.000000 43 H 6.750773 1.784374 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400585 0.0577789 0.0549459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0931819145 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0484172718 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.004726 -0.002744 0.001537 Rot= 1.000000 0.000046 -0.000017 -0.000180 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3211 1110. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2661 2456. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117463 A.U. after 8 cycles NFock= 8 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 0.000005879 0.000048503 -0.000003342 2 9 0.000003195 0.000008575 0.000003037 3 9 -0.000036014 -0.000034939 -0.000043335 4 8 0.000035694 0.000060962 0.000024059 5 1 -0.000034789 -0.000002237 -0.000012226 6 7 -0.000011583 0.000004164 -0.000012741 7 7 0.000017857 0.000011763 0.000003905 8 7 0.000016888 0.000006282 -0.000004815 9 7 -0.000003471 0.000001223 0.000024630 10 7 0.000006223 -0.000007983 -0.000019696 11 6 -0.000014829 -0.000013627 0.000016075 12 6 0.000007731 -0.000001048 0.000012965 13 6 -0.000011469 0.000014122 -0.000011528 14 6 -0.000045020 -0.000066473 0.000013752 15 6 -0.000010240 0.000020269 -0.000024625 16 6 0.000002522 -0.000026253 0.000019881 17 6 0.000005164 0.000039938 0.000007442 18 6 0.000003174 -0.000046377 -0.000009146 19 6 -0.000033674 0.000019081 -0.000034901 20 6 0.000072091 0.000016231 0.000085192 21 6 0.000019735 -0.000017492 -0.000014438 22 6 -0.000003376 -0.000047751 -0.000016712 23 6 -0.000009574 -0.000019903 0.000001461 24 6 0.000001571 0.000018336 -0.000003381 25 6 0.000004502 0.000007887 -0.000012146 26 6 -0.000006937 0.000006982 0.000010643 27 6 0.000001983 0.000008446 -0.000017485 28 6 0.000006171 -0.000007102 -0.000019332 29 6 0.000000987 -0.000015440 0.000009553 30 6 0.000000077 -0.000003486 -0.000003819 31 6 -0.000012057 0.000015005 0.000037942 32 1 0.000000902 -0.000001105 -0.000002381 33 1 0.000005568 -0.000010191 -0.000004969 34 1 -0.000001602 -0.000003659 -0.000016011 35 1 -0.000001561 0.000014309 0.000001236 36 1 0.000005737 0.000003112 0.000011423 37 1 0.000002593 -0.000001148 0.000000055 38 1 0.000002535 -0.000007222 -0.000003800 39 1 -0.000000977 -0.000003371 0.000005794 40 1 -0.000000420 0.000004349 0.000002330 41 1 0.000001740 0.000001556 -0.000000899 42 1 -0.000002999 0.000011486 0.000007007 43 1 0.000010070 -0.000005776 -0.000006655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085192 RMS 0.000020600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066643 RMS 0.000010417 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= -1.33D-07 DEPred=-7.37D-08 R= 1.80D+00 Trust test= 1.80D+00 RLast= 1.12D-02 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00025 0.00304 0.00522 0.00690 0.01112 Eigenvalues --- 0.01293 0.01507 0.01559 0.01676 0.01794 Eigenvalues --- 0.01821 0.01845 0.02005 0.02024 0.02062 Eigenvalues --- 0.02068 0.02123 0.02127 0.02164 0.02165 Eigenvalues --- 0.02166 0.02183 0.02195 0.02200 0.02228 Eigenvalues --- 0.02244 0.02301 0.02403 0.02454 0.02507 Eigenvalues --- 0.02539 0.03059 0.03462 0.04390 0.05514 Eigenvalues --- 0.05541 0.06209 0.06345 0.06919 0.07547 Eigenvalues --- 0.07981 0.08447 0.09236 0.11989 0.13063 Eigenvalues --- 0.15773 0.15779 0.15841 0.15977 0.16000 Eigenvalues --- 0.16003 0.16006 0.16015 0.16063 0.16104 Eigenvalues --- 0.16394 0.17067 0.20013 0.22043 0.22768 Eigenvalues --- 0.22838 0.23040 0.23687 0.23822 0.24016 Eigenvalues --- 0.24194 0.24381 0.24854 0.24955 0.25016 Eigenvalues --- 0.25130 0.25270 0.25670 0.25899 0.27085 Eigenvalues --- 0.27893 0.29202 0.32664 0.33944 0.34407 Eigenvalues --- 0.34694 0.34914 0.35138 0.35268 0.35305 Eigenvalues --- 0.35338 0.35384 0.35511 0.35615 0.35738 Eigenvalues --- 0.35908 0.36209 0.36371 0.38746 0.40523 Eigenvalues --- 0.40625 0.41207 0.41627 0.42329 0.42617 Eigenvalues --- 0.43613 0.44581 0.45298 0.45381 0.46058 Eigenvalues --- 0.46428 0.46695 0.46727 0.48209 0.48473 Eigenvalues --- 0.49272 0.51476 0.51883 0.52262 0.53677 Eigenvalues --- 0.54371 0.54854 0.55884 0.56369 0.59637 Eigenvalues --- 0.62873 0.79556 1.27650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.39630004D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 1.63207 -0.08313 -0.54894 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00373065 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35920 -0.00004 -0.00001 -0.00008 -0.00009 3.35911 R2 3.18197 0.00000 -0.00009 0.00002 -0.00007 3.18190 R3 2.55215 -0.00001 -0.00001 -0.00000 -0.00001 2.55214 R4 2.60045 -0.00007 -0.00002 -0.00007 -0.00009 2.60036 R5 1.82751 0.00004 -0.00003 0.00003 -0.00001 1.82750 R6 2.66622 -0.00006 0.00007 -0.00008 -0.00002 2.66621 R7 2.56891 -0.00001 0.00001 -0.00001 0.00000 2.56892 R8 2.49555 0.00000 0.00004 0.00000 0.00004 2.49560 R9 2.55399 -0.00000 0.00002 -0.00000 0.00002 2.55401 R10 2.49499 0.00000 -0.00000 0.00000 -0.00000 2.49498 R11 2.54393 0.00001 -0.00003 0.00001 -0.00002 2.54390 R12 2.71906 -0.00000 0.00004 0.00000 0.00004 2.71909 R13 2.53757 0.00001 -0.00003 0.00001 -0.00002 2.53755 R14 2.52659 -0.00002 0.00004 -0.00001 0.00003 2.52662 R15 2.19765 -0.00002 0.00000 -0.00001 -0.00000 2.19765 R16 2.04379 0.00000 0.00000 0.00000 0.00001 2.04380 R17 2.04016 0.00001 -0.00000 0.00000 0.00000 2.04016 R18 2.92904 0.00002 -0.00006 0.00005 -0.00001 2.92904 R19 2.05531 0.00001 -0.00000 0.00001 0.00001 2.05532 R20 2.06436 0.00000 -0.00000 0.00001 0.00000 2.06437 R21 2.94828 0.00001 -0.00009 0.00006 -0.00003 2.94825 R22 2.79034 -0.00002 -0.00005 -0.00002 -0.00007 2.79027 R23 2.64005 0.00001 -0.00002 0.00001 -0.00001 2.64004 R24 2.63683 -0.00000 0.00004 -0.00001 0.00004 2.63686 R25 2.62392 0.00001 0.00001 0.00000 0.00001 2.62393 R26 2.04766 0.00000 0.00002 0.00000 0.00002 2.04768 R27 2.64154 -0.00003 0.00001 -0.00003 -0.00002 2.64152 R28 2.61803 -0.00001 0.00002 -0.00001 0.00001 2.61804 R29 2.06105 0.00001 0.00001 0.00000 0.00001 2.06106 R30 2.58845 0.00004 -0.00001 0.00004 0.00003 2.58848 R31 2.60970 -0.00001 -0.00000 0.00001 0.00000 2.60970 R32 2.04983 0.00000 0.00002 0.00000 0.00002 2.04984 R33 2.65715 0.00001 0.00002 0.00001 0.00003 2.65718 R34 2.04527 0.00000 -0.00001 -0.00000 -0.00001 2.04526 R35 2.77639 -0.00001 0.00001 -0.00000 0.00001 2.77640 R36 2.64938 -0.00000 0.00002 0.00000 0.00002 2.64940 R37 2.65117 -0.00000 0.00001 -0.00000 0.00000 2.65117 R38 2.62067 -0.00001 0.00001 -0.00001 0.00000 2.62068 R39 2.05010 0.00001 -0.00002 0.00001 -0.00001 2.05009 R40 2.64901 -0.00001 -0.00001 -0.00000 -0.00002 2.64900 R41 2.05001 0.00001 -0.00001 0.00001 -0.00000 2.05001 R42 2.65070 -0.00001 -0.00000 -0.00001 -0.00001 2.65068 R43 2.70188 0.00002 -0.00000 0.00002 0.00002 2.70189 R44 2.61846 0.00000 0.00000 0.00000 0.00001 2.61847 R45 2.05035 0.00001 -0.00001 0.00001 -0.00000 2.05035 R46 2.04960 0.00000 -0.00001 0.00000 -0.00001 2.04959 A1 1.55077 0.00001 -0.00000 0.00002 0.00002 1.55079 A2 1.90288 -0.00001 0.00003 -0.00000 0.00003 1.90291 A3 1.78724 -0.00000 0.00001 -0.00000 0.00001 1.78725 A4 1.78477 -0.00001 0.00003 -0.00001 0.00002 1.78480 A5 1.91694 0.00001 -0.00001 0.00001 -0.00001 1.91693 A6 2.11051 -0.00000 0.00002 0.00000 0.00003 2.11054 A7 2.24804 -0.00001 -0.00002 -0.00001 -0.00004 2.24801 A8 1.95544 0.00000 0.00005 0.00000 0.00006 1.95550 A9 2.01090 0.00001 -0.00003 0.00001 -0.00002 2.01088 A10 2.15100 -0.00001 -0.00000 -0.00001 -0.00001 2.15099 A11 2.12125 -0.00000 0.00003 -0.00000 0.00003 2.12128 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21993 -0.00001 0.00004 -0.00003 0.00001 2.21994 A14 2.13844 0.00001 -0.00004 0.00003 -0.00001 2.13843 A15 1.92930 0.00001 -0.00003 0.00005 0.00002 1.92932 A16 1.88097 0.00000 -0.00003 0.00001 -0.00001 1.88096 A17 1.91710 -0.00001 0.00002 -0.00005 -0.00003 1.91707 A18 1.92909 -0.00001 0.00008 -0.00004 0.00003 1.92912 A19 1.88996 0.00001 0.00002 0.00002 0.00004 1.89000 A20 1.91761 0.00000 -0.00005 0.00000 -0.00005 1.91756 A21 1.82779 0.00002 -0.00000 0.00005 0.00005 1.82784 A22 1.95604 -0.00000 0.00004 -0.00002 0.00003 1.95607 A23 1.95950 -0.00000 -0.00002 0.00000 -0.00001 1.95949 A24 1.90634 -0.00001 0.00008 -0.00003 0.00006 1.90640 A25 1.93876 -0.00002 0.00008 -0.00005 0.00003 1.93879 A26 1.87573 0.00001 -0.00018 0.00003 -0.00015 1.87558 A27 2.08511 0.00000 0.00011 -0.00005 0.00006 2.08516 A28 2.12784 -0.00001 -0.00005 0.00001 -0.00004 2.12780 A29 2.06555 0.00001 -0.00005 0.00004 -0.00001 2.06554 A30 2.07218 -0.00001 0.00004 -0.00003 0.00001 2.07219 A31 2.13374 0.00002 0.00006 0.00004 0.00010 2.13384 A32 2.07563 -0.00001 -0.00009 -0.00001 -0.00011 2.07553 A33 2.06528 -0.00000 -0.00001 -0.00000 -0.00002 2.06527 A34 2.09056 -0.00001 0.00006 -0.00002 0.00003 2.09059 A35 2.12656 0.00002 -0.00004 0.00002 -0.00002 2.12654 A36 2.07784 0.00000 0.00004 -0.00000 0.00004 2.07787 A37 2.06159 0.00001 -0.00005 0.00004 -0.00001 2.06158 A38 2.14294 -0.00001 0.00000 -0.00003 -0.00003 2.14291 A39 2.07569 -0.00000 -0.00005 0.00002 -0.00004 2.07565 A40 2.04773 0.00000 -0.00006 0.00004 -0.00003 2.04771 A41 2.08949 0.00001 0.00003 0.00000 0.00003 2.08952 A42 2.14487 -0.00001 0.00004 -0.00004 -0.00000 2.14487 A43 2.22095 0.00001 0.00007 0.00002 0.00009 2.22105 A44 2.04741 0.00000 -0.00004 0.00002 -0.00002 2.04740 A45 2.01478 -0.00002 -0.00003 -0.00004 -0.00007 2.01471 A46 1.96830 0.00000 -0.00002 0.00000 -0.00001 1.96828 A47 2.19492 0.00001 0.00001 0.00002 0.00003 2.19495 A48 2.11850 -0.00001 0.00002 -0.00003 -0.00001 2.11849 A49 1.95208 -0.00001 0.00007 -0.00003 0.00004 1.95212 A50 2.10126 0.00000 -0.00011 0.00001 -0.00011 2.10115 A51 2.22977 0.00001 0.00005 0.00002 0.00008 2.22984 A52 1.99811 -0.00000 -0.00010 0.00000 -0.00010 1.99801 A53 2.09941 -0.00001 -0.00003 -0.00002 -0.00005 2.09936 A54 2.18561 0.00001 0.00013 0.00002 0.00015 2.18575 A55 2.12119 -0.00000 0.00007 0.00000 0.00007 2.12126 A56 2.07882 0.00001 -0.00003 0.00001 -0.00002 2.07880 A57 2.08317 -0.00000 -0.00005 -0.00001 -0.00005 2.08312 A58 2.10365 0.00000 0.00001 0.00000 0.00002 2.10367 A59 2.10862 -0.00000 0.00009 -0.00001 0.00008 2.10870 A60 2.07087 0.00000 -0.00010 0.00001 -0.00010 2.07077 A61 2.08765 0.00000 0.00001 0.00000 0.00002 2.08767 A62 2.10127 -0.00000 -0.00002 0.00001 -0.00001 2.10126 A63 2.09426 -0.00000 0.00001 -0.00001 -0.00000 2.09426 A64 2.10038 -0.00000 -0.00001 -0.00001 -0.00002 2.10036 A65 2.09077 0.00000 0.00001 0.00001 0.00002 2.09079 A66 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A67 2.08670 0.00000 -0.00001 0.00001 0.00000 2.08671 A68 2.09378 -0.00000 0.00002 -0.00001 0.00001 2.09380 A69 2.10270 -0.00000 -0.00002 -0.00000 -0.00002 2.10268 A70 2.10481 -0.00000 0.00004 -0.00000 0.00003 2.10484 A71 2.07935 0.00000 0.00000 0.00000 0.00000 2.07936 A72 2.09902 0.00000 -0.00004 0.00000 -0.00004 2.09898 A73 3.14186 0.00000 0.00002 0.00000 0.00002 3.14188 A74 3.14154 0.00000 0.00020 -0.00001 0.00019 3.14173 D1 -0.00830 0.00000 0.00012 0.00004 0.00017 -0.00814 D2 3.07531 0.00000 0.00027 0.00002 0.00029 3.07560 D3 0.00153 -0.00000 -0.00006 -0.00003 -0.00009 0.00144 D4 3.13019 0.00000 0.00047 0.00001 0.00048 3.13067 D5 -2.88432 0.00000 0.00117 0.00007 0.00125 -2.88307 D6 -0.81974 0.00000 0.00130 0.00006 0.00136 -0.81838 D7 1.29342 0.00001 0.00108 0.00009 0.00118 1.29460 D8 0.00335 -0.00000 0.00009 -0.00015 -0.00006 0.00329 D9 3.13571 -0.00000 0.00003 -0.00013 -0.00010 3.13562 D10 -0.01077 0.00001 -0.00015 0.00036 0.00021 -0.01057 D11 3.13043 -0.00000 0.00002 0.00001 0.00003 3.13046 D12 -0.01175 0.00001 -0.00011 0.00034 0.00023 -0.01152 D13 -3.03160 0.00001 -0.00000 0.00036 0.00036 -3.03124 D14 0.00519 -0.00001 0.00001 -0.00012 -0.00011 0.00508 D15 -3.12735 -0.00000 0.00006 -0.00013 -0.00007 -3.12742 D16 0.01493 -0.00001 0.00017 -0.00046 -0.00029 0.01464 D17 -3.12629 -0.00000 0.00001 -0.00013 -0.00012 -3.12642 D18 3.02244 -0.00001 0.00006 -0.00049 -0.00043 3.02202 D19 -0.11878 -0.00001 -0.00010 -0.00016 -0.00026 -0.11904 D20 1.75544 -0.00001 -0.00010 -0.00007 -0.00018 1.75527 D21 -0.35444 -0.00000 -0.00016 -0.00006 -0.00022 -0.35466 D22 -2.44321 0.00000 -0.00009 -0.00004 -0.00014 -2.44335 D23 -1.23903 -0.00000 0.00002 -0.00005 -0.00002 -1.23906 D24 2.93427 0.00000 -0.00004 -0.00003 -0.00007 2.93420 D25 0.84550 0.00000 0.00003 -0.00002 0.00001 0.84552 D26 0.01299 -0.00000 -0.00016 -0.00004 -0.00020 0.01280 D27 -3.07349 -0.00000 -0.00030 -0.00002 -0.00032 -3.07381 D28 -0.01202 0.00000 0.00012 0.00002 0.00013 -0.01189 D29 3.14116 0.00000 -0.00019 0.00004 -0.00015 3.14101 D30 1.20704 -0.00000 -0.00006 0.00015 0.00008 1.20713 D31 -0.89098 -0.00000 -0.00016 0.00015 -0.00001 -0.89099 D32 -2.95699 -0.00000 -0.00004 0.00016 0.00012 -2.95687 D33 -2.99513 0.00000 -0.00007 0.00017 0.00010 -2.99503 D34 1.19003 0.00000 -0.00016 0.00017 0.00001 1.19004 D35 -0.87598 0.00000 -0.00004 0.00018 0.00014 -0.87584 D36 -0.89380 0.00000 -0.00007 0.00016 0.00009 -0.89371 D37 -2.99182 0.00000 -0.00017 0.00016 -0.00000 -2.99183 D38 1.22536 0.00000 -0.00005 0.00017 0.00012 1.22548 D39 -0.08481 -0.00001 0.00018 -0.00012 0.00006 -0.08475 D40 -3.12076 -0.00001 0.00008 -0.00014 -0.00006 -3.12082 D41 1.93257 0.00001 0.00025 -0.00008 0.00017 1.93274 D42 -1.10339 0.00001 0.00016 -0.00010 0.00006 -1.10333 D43 -2.24562 -0.00001 0.00030 -0.00014 0.00016 -2.24547 D44 1.00160 -0.00001 0.00020 -0.00015 0.00004 1.00165 D45 0.14628 -0.00000 -0.00069 -0.00013 -0.00081 0.14546 D46 -3.00445 -0.00000 -0.00055 -0.00012 -0.00068 -3.00513 D47 -1.89381 -0.00001 -0.00073 -0.00016 -0.00089 -1.89470 D48 1.23865 -0.00001 -0.00059 -0.00016 -0.00076 1.23789 D49 2.30498 0.00000 -0.00077 -0.00012 -0.00089 2.30409 D50 -0.84575 0.00000 -0.00063 -0.00012 -0.00075 -0.84650 D51 -3.06584 0.00000 -0.00017 0.00000 -0.00016 -3.06600 D52 0.01383 -0.00000 -0.00008 -0.00008 -0.00016 0.01367 D53 -0.02612 -0.00000 -0.00007 0.00002 -0.00005 -0.02617 D54 3.05356 -0.00001 0.00001 -0.00007 -0.00006 3.05350 D55 0.01730 0.00000 0.00019 0.00007 0.00026 0.01757 D56 3.10847 0.00000 0.00033 0.00001 0.00034 3.10881 D57 -3.01979 0.00000 0.00009 0.00006 0.00015 -3.01965 D58 0.07138 0.00000 0.00023 -0.00000 0.00022 0.07160 D59 3.13635 -0.00000 -0.00010 0.00000 -0.00010 3.13625 D60 -0.04801 -0.00000 -0.00012 -0.00001 -0.00014 -0.04814 D61 0.05458 0.00000 -0.00019 0.00008 -0.00010 0.05448 D62 -3.12977 0.00000 -0.00021 0.00007 -0.00014 -3.12992 D63 -3.10521 0.00000 0.00016 -0.00003 0.00013 -3.10509 D64 0.07854 0.00000 0.00022 0.00001 0.00023 0.07877 D65 0.07975 0.00000 0.00018 -0.00001 0.00017 0.07991 D66 -3.01968 0.00000 0.00025 0.00003 0.00027 -3.01941 D67 -0.03511 0.00000 -0.00003 0.00003 0.00000 -0.03511 D68 3.06225 0.00000 -0.00010 -0.00001 -0.00011 3.06214 D69 3.04987 -0.00000 -0.00003 -0.00009 -0.00012 3.04975 D70 -0.04015 -0.00000 -0.00017 -0.00002 -0.00020 -0.04034 D71 0.06189 0.00000 0.00009 0.00007 0.00016 0.06205 D72 3.14086 0.00000 0.00025 0.00004 0.00029 3.14115 D73 -3.07072 0.00000 -0.00004 0.00006 0.00002 -3.07069 D74 0.00826 0.00000 0.00012 0.00004 0.00016 0.00841 D75 0.00559 0.00000 -0.00002 0.00002 -0.00000 0.00558 D76 3.13493 0.00000 0.00030 -0.00001 0.00029 3.13522 D77 -3.12190 -0.00000 -0.00059 -0.00003 -0.00062 -3.12252 D78 0.00745 -0.00000 -0.00027 -0.00005 -0.00032 0.00712 D79 -3.00961 -0.00000 -0.00536 0.00001 -0.00535 -3.01496 D80 0.12923 -0.00000 -0.00529 0.00003 -0.00526 0.12396 D81 0.14489 -0.00000 -0.00569 0.00003 -0.00566 0.13923 D82 -2.99946 -0.00000 -0.00563 0.00005 -0.00558 -3.00503 D83 -3.14075 0.00000 -0.00008 0.00003 -0.00005 -3.14080 D84 0.01146 0.00000 -0.00047 0.00004 -0.00043 0.01102 D85 0.00360 0.00000 -0.00014 0.00001 -0.00013 0.00347 D86 -3.12738 0.00000 -0.00054 0.00002 -0.00052 -3.12789 D87 3.14090 -0.00000 0.00009 -0.00002 0.00007 3.14097 D88 0.00111 -0.00000 0.00000 -0.00003 -0.00003 0.00108 D89 -0.00339 0.00000 0.00016 -0.00001 0.00015 -0.00324 D90 3.14002 -0.00000 0.00007 -0.00002 0.00005 3.14007 D91 -0.00144 0.00000 0.00002 -0.00000 0.00002 -0.00142 D92 -3.13944 -0.00000 -0.00010 0.00000 -0.00010 -3.13953 D93 3.12976 -0.00000 0.00041 -0.00001 0.00040 3.13016 D94 -0.00823 -0.00000 0.00029 -0.00001 0.00028 -0.00795 D95 -0.00097 -0.00000 0.00008 -0.00001 0.00008 -0.00089 D96 -3.14086 -0.00000 0.00005 -0.00001 0.00004 -3.14082 D97 3.13704 -0.00000 0.00020 -0.00001 0.00019 3.13723 D98 -0.00286 -0.00000 0.00018 -0.00002 0.00016 -0.00270 D99 0.00118 0.00000 -0.00007 0.00001 -0.00006 0.00113 D100 3.14140 0.00000 0.00001 0.00001 0.00002 3.14142 D101 3.14108 0.00000 -0.00004 0.00002 -0.00002 3.14105 D102 -0.00190 0.00000 0.00004 0.00002 0.00005 -0.00184 D103 0.00101 -0.00000 -0.00005 -0.00000 -0.00006 0.00096 D104 3.14078 0.00000 0.00004 0.00001 0.00005 3.14082 D105 -3.13919 -0.00000 -0.00013 -0.00000 -0.00013 -3.13932 D106 0.00057 0.00000 -0.00004 0.00001 -0.00003 0.00054 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.022619 0.000006 NO RMS Displacement 0.003731 0.000004 NO Predicted change in Energy=-6.605760D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181622 5.337631 7.760810 2 9 0 -0.065868 7.397541 1.234184 3 9 0 2.940744 10.139606 4.856757 4 8 0 2.665832 5.910177 5.075136 5 1 0 1.717827 5.730847 5.009157 6 7 0 4.866931 6.190962 1.581684 7 7 0 4.824711 8.209646 2.603217 8 7 0 4.673030 7.215178 3.505794 9 7 0 1.849519 7.718148 8.777523 10 7 0 -0.031325 9.146414 15.999633 11 6 0 4.940283 7.543712 1.469049 12 6 0 4.689859 6.023615 2.879628 13 6 0 4.375279 7.505769 4.883213 14 6 0 2.865025 7.303884 5.167487 15 6 0 2.033043 8.086748 4.104947 16 6 0 1.298182 7.379608 3.150128 17 6 0 0.636965 8.089528 2.156749 18 6 0 0.641295 9.486915 2.121703 19 6 0 1.402353 10.180801 3.048348 20 6 0 2.094906 9.476590 3.997406 21 6 0 2.498948 7.834668 6.495811 22 6 0 2.164273 7.109728 7.622578 23 6 0 1.773502 5.494263 9.386864 24 6 0 1.638428 6.841823 9.765018 25 6 0 1.282437 7.313080 11.110291 26 6 0 1.202031 6.432614 12.198373 27 6 0 0.863156 6.899998 13.459300 28 6 0 0.601073 8.264496 13.644952 29 6 0 0.681248 9.154899 12.564088 30 6 0 1.020442 8.677014 11.308478 31 6 0 0.252279 8.750658 14.943514 32 1 0 5.091077 8.052883 0.526863 33 1 0 4.570713 5.089093 3.406909 34 1 0 1.272926 6.296600 3.125388 35 1 0 0.008916 9.984624 1.385537 36 1 0 2.495621 8.912564 6.617338 37 1 0 1.635499 4.615754 10.003761 38 1 0 1.412145 5.375508 12.074667 39 1 0 0.803457 6.217045 14.300037 40 1 0 0.476984 10.209803 12.714663 41 1 0 1.085048 9.355264 10.464585 42 1 0 4.665136 8.536327 5.075231 43 1 0 4.939445 6.833975 5.534199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203561 0.000000 3 F 5.662928 5.448089 0.000000 4 O 2.788389 4.942404 4.243977 0.000000 5 H 2.818035 4.495538 4.577762 0.967071 0.000000 6 N 6.791219 5.090098 5.479789 4.138585 4.677193 7 N 6.468010 5.143105 3.514614 4.007331 4.646044 8 N 5.276122 5.258386 3.657622 2.862640 3.632708 9 N 2.609762 7.789317 4.735677 4.200332 4.262310 10 N 9.342493 14.868700 11.575117 11.708651 11.641142 11 C 7.215487 5.013789 4.713108 4.565680 5.118893 12 C 5.530621 5.216522 4.889767 2.988279 3.667913 13 C 4.218236 5.748993 2.999281 2.346265 3.198166 14 C 3.325435 4.906096 2.853701 1.410895 1.953350 15 C 4.576577 3.622391 2.367143 2.465594 2.543074 16 C 5.119426 2.351977 3.637057 2.781250 2.520020 17 C 6.431517 1.350535 4.098812 4.169276 3.855888 18 C 7.168591 2.377656 3.632354 5.061085 4.858432 19 C 6.802268 3.632272 2.374592 4.893106 4.873026 20 C 5.594793 4.077596 1.376051 3.769186 3.898259 21 C 2.817111 5.869759 2.862590 2.397881 2.691905 22 C 1.777565 6.772587 4.175264 2.860060 2.988410 23 C 1.683790 8.571578 6.592689 4.422695 4.384449 24 C 2.564079 8.717143 6.054951 4.890656 4.884546 25 C 3.991234 9.968076 7.060164 6.348622 6.317979 26 C 4.674457 11.079354 8.406202 7.290826 7.241777 27 C 6.054101 12.270456 9.424181 8.632705 8.573348 28 C 6.759275 12.458876 9.285606 9.124023 9.068819 29 C 6.316180 11.489700 8.091843 8.399476 8.359163 30 C 5.008569 10.213154 6.888501 7.015501 6.989112 31 C 8.183053 13.779618 10.530892 10.548860 10.486111 32 H 8.256362 5.246319 5.265579 5.582096 6.071378 33 H 4.972522 5.616721 5.501504 2.661904 3.334367 34 H 4.820009 2.565365 4.532985 2.427144 2.016581 35 H 8.182867 2.592585 4.546318 6.105200 5.843425 36 H 3.766467 6.151006 2.191669 3.379599 3.648909 37 H 2.418715 9.356199 7.662132 5.198890 5.118230 38 H 4.382110 11.126060 8.782453 7.130991 7.081041 39 H 6.740489 13.147844 10.446531 9.416018 9.348417 40 H 7.154335 11.832367 8.235395 9.035497 8.998642 41 H 4.965304 9.505661 5.958737 6.588904 6.580159 42 H 4.859201 6.199425 2.364691 3.300588 4.069609 43 H 3.847392 6.622756 3.921853 2.496690 3.445488 6 7 8 9 10 6 N 0.000000 7 N 2.262830 0.000000 8 N 2.188336 1.351525 0.000000 9 N 7.950922 6.871345 6.001360 0.000000 10 N 15.511443 14.280146 13.489131 7.598447 0.000000 11 C 1.359411 1.320289 2.080309 7.937067 15.440965 12 C 1.320613 2.207560 1.346176 6.761962 14.289017 13 C 3.587553 2.428130 1.438883 4.646527 12.069990 14 C 4.254903 3.352052 2.457229 3.772960 11.363061 15 C 4.241672 3.172335 2.843968 4.690683 12.118913 16 C 4.075397 3.663943 3.397519 5.664464 13.038365 17 C 4.672030 4.213191 4.344448 6.741131 13.899247 18 C 5.386179 4.400482 4.830258 6.992016 13.898393 19 C 5.483905 3.974434 4.438638 6.252044 13.071388 20 C 4.931043 3.316737 3.464447 5.099200 12.193577 21 C 5.697171 4.549952 3.748413 2.375194 9.921976 22 C 6.681384 5.786340 4.822125 1.342811 8.896280 23 C 8.424698 7.918400 6.779071 2.307107 7.766873 24 C 8.821214 7.957055 6.966067 1.337031 6.853440 25 C 10.242172 9.258608 8.326709 2.434639 5.384492 26 C 11.234054 10.409066 9.392612 3.711341 4.830679 27 C 12.554311 11.630290 10.662400 4.854001 3.507103 28 C 12.962235 11.822100 10.976541 5.054601 2.592726 29 C 12.120976 10.829623 10.087098 4.215114 3.508676 30 C 10.751115 9.511701 8.738435 2.830641 4.830475 31 C 14.366126 13.171285 12.358082 6.452651 1.162945 32 H 2.151659 2.099232 3.122586 8.870915 16.335282 33 H 2.152513 3.232382 2.130841 6.569651 14.007759 34 H 3.912934 4.067872 3.542485 5.856610 13.250234 35 H 6.166900 5.274958 5.824027 7.947716 14.638170 36 H 6.195808 4.693817 4.159801 2.551563 9.719445 37 H 9.157227 8.823558 7.629363 3.342801 7.697771 38 H 11.077148 10.458791 9.351115 4.068221 5.631048 39 H 13.351741 12.528229 11.510237 5.817707 3.488079 40 H 12.624022 11.186808 10.553571 4.857291 3.490015 41 H 10.159792 8.780582 8.116549 2.471992 5.650369 42 H 4.212639 2.498606 2.051494 4.722720 11.906785 43 H 4.005134 3.239798 2.081038 4.566022 11.814451 11 12 13 14 15 11 C 0.000000 12 C 2.088813 0.000000 13 C 3.460807 2.511991 0.000000 14 C 4.247664 3.194277 1.549979 0.000000 15 C 3.961678 3.580027 2.535608 1.560148 0.000000 16 C 4.014705 3.662698 3.533840 2.555478 1.397049 17 C 4.391969 4.606137 4.663623 3.827014 2.396772 18 C 4.762698 5.381428 5.049111 4.357454 2.798337 19 C 4.686723 5.302674 4.400093 3.860934 2.428833 20 C 4.269049 4.461642 3.141480 2.585116 1.395369 21 C 5.595811 4.599650 2.495849 1.476546 2.448844 22 C 6.764650 5.482135 3.542529 2.560512 3.653151 23 C 8.770436 7.150488 5.576583 4.719036 5.889566 24 C 8.956450 7.575572 5.635885 4.780726 5.808783 25 C 10.314386 9.000947 6.955522 6.149926 7.087793 26 C 11.416105 9.958475 8.045665 7.277226 8.302426 27 C 12.680830 11.284555 9.287154 8.539601 9.501628 28 C 12.946076 11.731664 9.570181 8.826986 9.648514 29 C 11.993131 10.939043 8.681090 7.931258 8.632807 30 C 10.651943 9.568211 7.342396 6.557420 7.298262 31 C 14.317657 13.140252 10.943424 10.222050 11.003928 32 H 1.081531 3.132795 4.448538 5.201124 4.706953 33 H 3.149133 1.079608 2.838660 3.303680 3.989106 34 H 4.212868 3.436618 3.765187 2.778411 2.177601 35 H 5.503037 6.311349 6.119117 5.444895 3.885128 36 H 5.861314 5.208761 2.918797 2.196903 2.684783 37 H 9.609154 7.878100 6.486801 5.668097 6.855789 38 H 11.385429 9.783261 8.064440 7.317010 8.441136 39 H 13.546498 12.065126 10.153585 9.425219 10.437793 40 H 12.389225 11.489143 9.156424 8.432495 9.003104 41 H 9.953101 9.034718 6.737801 5.952792 6.553840 42 H 3.750404 3.336915 1.087629 2.183535 2.841036 43 H 4.126641 2.786705 1.092416 2.158358 3.472661 16 17 18 19 20 16 C 0.000000 17 C 1.388524 0.000000 18 C 2.435140 1.397833 0.000000 19 C 2.804977 2.398790 1.385410 0.000000 20 C 2.397913 2.727188 2.373048 1.369764 0.000000 21 C 3.583644 4.728572 5.031264 4.311828 3.016817 22 C 4.563524 5.759163 6.183050 5.561976 4.329978 23 C 6.532789 7.765416 8.366943 7.891653 6.708837 24 C 6.645431 7.774668 8.149298 7.504543 6.357336 25 C 7.960456 9.010295 9.269916 8.557635 7.478904 26 C 9.098174 10.193080 10.544309 9.889994 8.793115 27 C 10.329487 11.367225 11.631100 10.928967 9.883495 28 C 10.555109 11.489592 11.587977 10.798254 9.837472 29 C 9.599734 10.461820 10.447739 9.598009 8.688495 30 C 8.265536 9.178581 9.230197 8.404581 7.432736 31 C 11.918794 12.809623 12.848823 12.035902 11.123827 32 H 4.660566 4.743099 4.939689 4.949001 4.800902 33 H 4.002731 5.102929 6.035969 6.007709 5.072321 34 H 1.083585 2.134784 3.403594 3.887121 3.398295 35 H 3.400309 2.140234 1.090669 2.178324 3.381023 36 H 3.975596 4.901923 4.896850 3.942252 2.709749 37 H 7.397631 8.639431 9.318986 8.910773 7.740483 38 H 9.147502 10.311737 10.796267 10.225721 9.084447 39 H 11.221264 12.287935 12.610716 11.944477 10.882861 40 H 10.008231 10.769898 10.618869 9.710550 8.896394 41 H 7.579573 8.415641 8.355713 7.468786 6.546674 42 H 4.047270 4.994330 5.081166 4.178313 2.941409 43 H 4.386377 5.612033 6.095680 5.467332 4.175710 21 22 23 24 25 21 C 0.000000 22 C 1.380996 0.000000 23 C 3.789718 2.423869 0.000000 24 C 3.523344 2.222237 1.406117 0.000000 25 C 4.800560 3.603211 2.553319 1.469207 0.000000 26 C 6.013898 4.724647 3.018553 2.505815 1.402002 27 C 7.213849 5.983663 4.403357 3.775202 2.421628 28 C 7.409245 6.328197 5.213453 4.260750 2.791767 29 C 6.470783 5.549830 4.968705 3.755171 2.422241 30 C 5.104635 4.165405 3.793364 2.476308 1.402938 31 C 8.789212 7.742382 6.617748 5.690508 4.221547 32 H 6.511151 7.733362 9.800636 9.936346 11.272177 33 H 4.622954 5.257926 6.614258 7.217749 8.666081 34 H 3.902375 4.656220 6.332488 6.671997 8.049347 35 H 6.077621 7.198004 9.343359 9.096605 10.165129 36 H 1.084731 2.090578 4.458309 3.864019 4.921055 37 H 4.838664 3.488487 1.082305 2.238837 2.936773 38 H 6.192919 4.836767 2.714584 2.745134 2.168187 39 H 8.148456 6.872930 5.059907 4.653377 3.406640 40 H 6.957279 6.195703 5.915363 4.625219 3.407898 41 H 4.479118 3.779440 4.067282 2.667023 2.150910 42 H 2.683793 3.844279 6.017133 5.833217 7.025734 43 H 2.807509 3.484099 5.163435 5.366247 6.685510 26 27 28 29 30 26 C 0.000000 27 C 1.386803 0.000000 28 C 2.410298 1.401788 0.000000 29 C 2.795675 2.432915 1.402681 0.000000 30 C 2.421202 2.794380 2.409389 1.385634 0.000000 31 C 3.716337 2.449695 1.429781 2.451345 3.716044 32 H 12.408629 13.654757 13.866838 12.866850 11.541353 33 H 9.510147 10.866274 11.430606 10.747681 9.376161 34 H 9.074281 10.359621 10.723117 9.879727 8.526024 35 H 11.443676 12.490813 12.393658 11.229447 10.059712 36 H 6.242714 7.316270 7.307302 6.222098 4.923254 37 H 2.881874 4.213673 5.257532 5.298086 4.309805 38 H 1.084861 2.131354 3.386722 3.880405 3.411806 39 H 2.149959 1.084816 2.159202 3.414592 3.879169 40 H 3.880646 3.414443 2.159874 1.084997 2.149917 41 H 3.400234 3.878903 3.396872 2.147350 1.084598 42 H 8.194990 9.350147 9.488448 8.505115 7.221978 43 H 7.651181 8.912223 9.308716 8.540391 7.217872 31 32 33 34 35 31 C 0.000000 32 H 15.223031 0.000000 33 H 12.851038 4.165273 0.000000 34 H 12.113308 4.941168 3.523170 0.000000 35 H 13.616190 5.504300 6.990148 4.269231 0.000000 36 H 8.624616 6.676027 5.406644 4.531222 5.891075 37 H 6.588771 10.656757 7.235881 7.090043 10.283206 38 H 4.578997 12.411876 9.229768 8.997632 11.724782 39 H 2.671527 14.541468 11.581222 11.184789 13.476285 40 H 2.673457 13.209263 11.384839 10.387535 11.341027 41 H 4.595634 10.793646 8.953260 7.953272 9.164239 42 H 10.812135 4.593777 3.830879 4.508365 6.114883 43 H 10.685430 5.155787 2.775957 4.419785 7.172734 36 37 38 39 40 36 H 0.000000 37 H 5.538073 0.000000 38 H 6.592961 2.217153 0.000000 39 H 8.315834 4.659873 2.455800 0.000000 40 H 6.552488 6.323333 4.965333 4.308377 0.000000 41 H 4.121530 4.793570 4.305556 4.963708 2.482505 42 H 2.688205 6.988563 8.340554 10.265899 8.871419 43 H 3.386148 5.984442 7.572760 9.712204 9.103232 41 42 43 41 H 0.000000 42 H 6.521720 0.000000 43 H 6.746998 1.784348 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400118 0.0577801 0.0549537 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1130091327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0682470417 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.005082 -0.002939 0.001648 Rot= 1.000000 0.000050 -0.000017 -0.000193 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2888 228. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117468 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 -0.000000520 0.000039863 -0.000023174 2 9 -0.000000647 0.000010405 0.000004099 3 9 -0.000023553 -0.000016458 -0.000030873 4 8 0.000037711 0.000056975 0.000013752 5 1 -0.000031936 -0.000003013 -0.000000966 6 7 0.000010006 -0.000004042 0.000006512 7 7 -0.000013998 0.000022650 0.000009586 8 7 0.000037297 0.000013163 -0.000000555 9 7 -0.000009482 -0.000003061 0.000029031 10 7 -0.000000645 -0.000008515 -0.000018827 11 6 -0.000009568 -0.000026678 0.000027155 12 6 -0.000026488 -0.000000543 -0.000016565 13 6 0.000010119 0.000016743 -0.000017574 14 6 -0.000029341 -0.000079913 0.000005385 15 6 -0.000011788 0.000041848 -0.000027480 16 6 -0.000007138 -0.000033851 0.000011960 17 6 0.000012217 0.000029659 0.000014190 18 6 -0.000000294 -0.000031455 -0.000010356 19 6 -0.000024949 0.000011263 -0.000031317 20 6 0.000047253 -0.000001247 0.000064135 21 6 0.000015888 -0.000001000 0.000004544 22 6 0.000003841 -0.000043365 -0.000013167 23 6 -0.000004903 -0.000017542 0.000021317 24 6 0.000003532 0.000020527 -0.000026270 25 6 0.000003753 -0.000000187 -0.000007068 26 6 -0.000007150 0.000009347 0.000015786 27 6 0.000003736 0.000000104 -0.000022332 28 6 -0.000002385 -0.000000699 -0.000010520 29 6 0.000002647 -0.000018319 0.000001577 30 6 -0.000003046 0.000006200 0.000002410 31 6 0.000001998 0.000013853 0.000032048 32 1 0.000001150 -0.000000261 0.000001500 33 1 0.000003264 -0.000010638 -0.000007675 34 1 0.000003322 -0.000000274 -0.000014751 35 1 0.000002435 0.000012122 0.000001245 36 1 0.000003142 -0.000000933 0.000008098 37 1 0.000001373 -0.000000211 0.000000539 38 1 0.000003810 -0.000005630 -0.000003771 39 1 -0.000000949 -0.000002625 0.000005858 40 1 -0.000000543 0.000004559 0.000002828 41 1 0.000002254 -0.000000254 -0.000001134 42 1 -0.000006126 0.000009054 0.000006558 43 1 0.000004702 -0.000007624 -0.000005740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079913 RMS 0.000019027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054595 RMS 0.000009577 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= -5.26D-08 DEPred=-6.61D-08 R= 7.96D-01 Trust test= 7.96D-01 RLast= 1.15D-02 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00030 0.00306 0.00532 0.00651 0.01125 Eigenvalues --- 0.01298 0.01470 0.01561 0.01634 0.01794 Eigenvalues --- 0.01821 0.01847 0.02015 0.02027 0.02062 Eigenvalues --- 0.02076 0.02123 0.02127 0.02165 0.02166 Eigenvalues --- 0.02179 0.02195 0.02200 0.02210 0.02233 Eigenvalues --- 0.02254 0.02302 0.02403 0.02446 0.02508 Eigenvalues --- 0.02539 0.03311 0.03807 0.04488 0.05534 Eigenvalues --- 0.05543 0.06256 0.06343 0.06836 0.07494 Eigenvalues --- 0.07975 0.08445 0.09272 0.11995 0.13013 Eigenvalues --- 0.15750 0.15776 0.15825 0.15975 0.16000 Eigenvalues --- 0.16003 0.16006 0.16015 0.16065 0.16105 Eigenvalues --- 0.16341 0.16843 0.19790 0.22044 0.22579 Eigenvalues --- 0.22882 0.23025 0.23691 0.23816 0.24020 Eigenvalues --- 0.24215 0.24357 0.24740 0.24978 0.25010 Eigenvalues --- 0.25111 0.25206 0.25678 0.25897 0.26963 Eigenvalues --- 0.27171 0.29163 0.32770 0.33802 0.34397 Eigenvalues --- 0.34721 0.34910 0.35155 0.35270 0.35306 Eigenvalues --- 0.35350 0.35386 0.35512 0.35575 0.35739 Eigenvalues --- 0.35904 0.36122 0.36468 0.39113 0.40271 Eigenvalues --- 0.40609 0.41192 0.41628 0.42296 0.42387 Eigenvalues --- 0.43567 0.44575 0.45253 0.45452 0.46008 Eigenvalues --- 0.46432 0.46552 0.46773 0.47481 0.48373 Eigenvalues --- 0.48951 0.51335 0.51844 0.52245 0.53472 Eigenvalues --- 0.54227 0.54582 0.55454 0.56350 0.59206 Eigenvalues --- 0.61059 0.72637 1.26858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.99219008D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89047 -0.07323 0.18277 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096825 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35911 -0.00004 0.00002 -0.00014 -0.00012 3.35899 R2 3.18190 0.00002 0.00002 0.00000 0.00003 3.18193 R3 2.55214 -0.00001 0.00000 -0.00001 -0.00000 2.55214 R4 2.60036 -0.00004 0.00002 -0.00013 -0.00011 2.60025 R5 1.82750 0.00003 0.00001 0.00002 0.00003 1.82753 R6 2.66621 -0.00005 -0.00000 -0.00009 -0.00010 2.66611 R7 2.56892 -0.00001 -0.00000 -0.00001 -0.00001 2.56891 R8 2.49560 -0.00002 -0.00001 0.00001 0.00000 2.49560 R9 2.55401 -0.00001 -0.00001 0.00001 0.00000 2.55401 R10 2.49498 0.00000 0.00000 -0.00000 -0.00000 2.49498 R11 2.54390 0.00002 0.00001 0.00000 0.00001 2.54391 R12 2.71909 -0.00002 -0.00001 -0.00000 -0.00001 2.71908 R13 2.53755 0.00001 0.00001 0.00003 0.00003 2.53758 R14 2.52662 -0.00003 -0.00001 -0.00001 -0.00002 2.52660 R15 2.19765 -0.00002 -0.00000 -0.00001 -0.00001 2.19764 R16 2.04380 -0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04016 0.00001 -0.00000 0.00001 0.00001 2.04017 R18 2.92904 0.00001 0.00001 0.00003 0.00004 2.92908 R19 2.05532 0.00001 -0.00000 0.00002 0.00001 2.05534 R20 2.06437 0.00000 -0.00000 0.00001 0.00001 2.06438 R21 2.94825 0.00002 0.00002 0.00004 0.00005 2.94831 R22 2.79027 -0.00001 0.00002 -0.00007 -0.00005 2.79022 R23 2.64004 0.00001 0.00000 0.00000 0.00001 2.64005 R24 2.63686 -0.00001 -0.00001 0.00001 -0.00000 2.63686 R25 2.62393 0.00000 -0.00000 0.00001 0.00001 2.62394 R26 2.04768 0.00000 -0.00001 0.00001 0.00000 2.04768 R27 2.64152 -0.00002 0.00000 -0.00004 -0.00004 2.64148 R28 2.61804 -0.00001 -0.00001 -0.00000 -0.00001 2.61804 R29 2.06106 0.00000 -0.00000 0.00001 0.00001 2.06107 R30 2.58848 0.00003 -0.00001 0.00006 0.00005 2.58853 R31 2.60970 -0.00001 0.00000 -0.00001 -0.00001 2.60970 R32 2.04984 -0.00000 -0.00001 0.00001 0.00000 2.04985 R33 2.65718 0.00001 -0.00001 0.00002 0.00001 2.65719 R34 2.04526 0.00000 0.00000 0.00001 0.00001 2.04527 R35 2.77640 -0.00000 0.00000 -0.00002 -0.00002 2.77638 R36 2.64940 0.00000 -0.00001 0.00000 -0.00000 2.64940 R37 2.65117 0.00000 -0.00000 -0.00001 -0.00001 2.65116 R38 2.62068 -0.00001 -0.00000 -0.00000 -0.00001 2.62067 R39 2.05009 0.00001 0.00000 0.00001 0.00001 2.05010 R40 2.64900 -0.00000 0.00000 -0.00001 -0.00001 2.64899 R41 2.05001 0.00001 0.00000 0.00001 0.00001 2.05001 R42 2.65068 -0.00001 0.00000 -0.00001 -0.00001 2.65067 R43 2.70189 0.00001 -0.00000 0.00003 0.00003 2.70192 R44 2.61847 -0.00000 -0.00000 0.00001 0.00001 2.61848 R45 2.05035 0.00001 0.00000 0.00000 0.00001 2.05035 R46 2.04959 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55079 0.00000 -0.00000 0.00003 0.00003 1.55082 A2 1.90291 -0.00000 -0.00001 -0.00000 -0.00001 1.90290 A3 1.78725 -0.00001 -0.00000 -0.00001 -0.00001 1.78724 A4 1.78480 -0.00002 -0.00001 -0.00001 -0.00002 1.78478 A5 1.91693 0.00001 0.00000 0.00000 0.00001 1.91694 A6 2.11054 -0.00001 -0.00001 0.00000 -0.00001 2.11053 A7 2.24801 -0.00001 0.00001 -0.00007 -0.00005 2.24795 A8 1.95550 -0.00000 -0.00001 -0.00001 -0.00003 1.95547 A9 2.01088 0.00002 0.00001 0.00002 0.00002 2.01090 A10 2.15099 -0.00001 0.00000 -0.00002 -0.00002 2.15097 A11 2.12128 -0.00001 -0.00001 0.00000 -0.00000 2.12128 A12 1.92482 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A13 2.21994 -0.00001 -0.00001 -0.00003 -0.00004 2.21990 A14 2.13843 0.00001 0.00001 0.00003 0.00004 2.13847 A15 1.92932 -0.00001 0.00000 -0.00001 -0.00001 1.92931 A16 1.88096 0.00001 0.00000 0.00003 0.00004 1.88100 A17 1.91707 -0.00001 0.00000 -0.00004 -0.00004 1.91703 A18 1.92912 -0.00001 -0.00002 -0.00001 -0.00003 1.92909 A19 1.89000 0.00001 -0.00001 0.00004 0.00003 1.89003 A20 1.91756 0.00000 0.00002 -0.00001 0.00001 1.91757 A21 1.82784 0.00001 -0.00001 0.00009 0.00008 1.82792 A22 1.95607 0.00000 -0.00001 0.00004 0.00003 1.95609 A23 1.95949 -0.00001 0.00001 -0.00005 -0.00004 1.95945 A24 1.90640 -0.00001 -0.00002 -0.00004 -0.00006 1.90634 A25 1.93879 -0.00001 -0.00002 -0.00004 -0.00006 1.93873 A26 1.87558 0.00001 0.00005 -0.00000 0.00005 1.87563 A27 2.08516 -0.00001 -0.00003 -0.00000 -0.00003 2.08514 A28 2.12780 0.00000 0.00002 -0.00003 -0.00001 2.12779 A29 2.06554 0.00001 0.00001 0.00003 0.00004 2.06558 A30 2.07219 -0.00002 -0.00001 -0.00003 -0.00003 2.07216 A31 2.13384 0.00002 -0.00003 0.00010 0.00007 2.13391 A32 2.07553 -0.00000 0.00003 -0.00008 -0.00004 2.07548 A33 2.06527 -0.00000 0.00001 -0.00001 -0.00000 2.06526 A34 2.09059 -0.00002 -0.00001 -0.00001 -0.00002 2.09057 A35 2.12654 0.00002 0.00001 0.00002 0.00003 2.12657 A36 2.07787 -0.00000 -0.00001 0.00001 -0.00000 2.07787 A37 2.06158 0.00001 0.00001 0.00004 0.00005 2.06162 A38 2.14291 -0.00001 0.00001 -0.00005 -0.00005 2.14287 A39 2.07565 0.00000 0.00001 -0.00000 0.00001 2.07566 A40 2.04771 0.00001 0.00001 0.00002 0.00003 2.04774 A41 2.08952 -0.00000 -0.00001 0.00002 0.00001 2.08953 A42 2.14487 -0.00001 -0.00001 -0.00004 -0.00005 2.14482 A43 2.22105 -0.00001 -0.00002 0.00002 -0.00000 2.22105 A44 2.04740 0.00001 0.00000 0.00004 0.00005 2.04744 A45 2.01471 -0.00000 0.00002 -0.00006 -0.00005 2.01466 A46 1.96828 0.00001 0.00000 0.00002 0.00002 1.96830 A47 2.19495 -0.00000 -0.00000 0.00003 0.00002 2.19497 A48 2.11849 -0.00001 -0.00000 -0.00004 -0.00004 2.11845 A49 1.95212 -0.00001 -0.00002 -0.00003 -0.00005 1.95207 A50 2.10115 0.00001 0.00003 0.00002 0.00005 2.10120 A51 2.22984 0.00001 -0.00002 0.00002 -0.00000 2.22984 A52 1.99801 0.00001 0.00003 -0.00000 0.00003 1.99804 A53 2.09936 -0.00001 0.00001 -0.00002 -0.00001 2.09935 A54 2.18575 0.00000 -0.00004 0.00002 -0.00002 2.18573 A55 2.12126 -0.00000 -0.00002 -0.00002 -0.00004 2.12122 A56 2.07880 0.00000 0.00001 0.00002 0.00002 2.07883 A57 2.08312 -0.00000 0.00001 0.00000 0.00002 2.08313 A58 2.10367 0.00000 -0.00000 -0.00000 -0.00000 2.10366 A59 2.10870 -0.00000 -0.00002 -0.00002 -0.00005 2.10865 A60 2.07077 0.00000 0.00003 0.00002 0.00005 2.07082 A61 2.08767 0.00000 -0.00000 0.00000 -0.00000 2.08766 A62 2.10126 0.00000 0.00000 0.00001 0.00001 2.10127 A63 2.09426 -0.00000 -0.00000 -0.00001 -0.00001 2.09425 A64 2.10036 -0.00000 0.00000 -0.00000 0.00000 2.10037 A65 2.09079 0.00000 -0.00000 0.00001 0.00001 2.09080 A66 2.09203 -0.00000 0.00000 -0.00001 -0.00001 2.09202 A67 2.08671 0.00000 0.00000 0.00001 0.00001 2.08671 A68 2.09380 -0.00000 -0.00001 -0.00000 -0.00001 2.09379 A69 2.10268 -0.00000 0.00001 -0.00000 0.00000 2.10269 A70 2.10484 -0.00000 -0.00001 -0.00001 -0.00002 2.10482 A71 2.07936 0.00000 -0.00000 0.00001 0.00001 2.07937 A72 2.09898 0.00000 0.00001 -0.00000 0.00001 2.09899 A73 3.14188 -0.00000 -0.00001 0.00000 -0.00000 3.14187 A74 3.14173 -0.00001 -0.00006 0.00005 -0.00001 3.14172 D1 -0.00814 -0.00000 -0.00002 0.00001 -0.00001 -0.00815 D2 3.07560 -0.00000 -0.00007 0.00008 0.00001 3.07561 D3 0.00144 0.00000 -0.00000 0.00001 0.00000 0.00145 D4 3.13067 0.00000 -0.00014 0.00001 -0.00013 3.13054 D5 -2.88307 -0.00000 -0.00038 0.00070 0.00032 -2.88275 D6 -0.81838 -0.00001 -0.00043 0.00073 0.00031 -0.81807 D7 1.29460 0.00001 -0.00036 0.00073 0.00037 1.29497 D8 0.00329 0.00000 -0.00003 0.00015 0.00013 0.00342 D9 3.13562 0.00000 0.00000 0.00005 0.00005 3.13567 D10 -0.01057 -0.00001 0.00002 -0.00027 -0.00025 -0.01081 D11 3.13046 0.00000 -0.00001 0.00004 0.00003 3.13050 D12 -0.01152 -0.00001 -0.00000 -0.00019 -0.00020 -0.01171 D13 -3.03124 0.00000 -0.00006 0.00029 0.00023 -3.03101 D14 0.00508 0.00000 0.00002 0.00002 0.00004 0.00512 D15 -3.12742 0.00000 -0.00001 0.00013 0.00012 -3.12730 D16 0.01464 0.00001 -0.00001 0.00031 0.00030 0.01494 D17 -3.12642 0.00000 0.00001 0.00002 0.00003 -3.12639 D18 3.02202 0.00000 0.00005 -0.00022 -0.00017 3.02185 D19 -0.11904 -0.00001 0.00007 -0.00051 -0.00043 -0.11948 D20 1.75527 -0.00001 0.00005 -0.00031 -0.00026 1.75501 D21 -0.35466 -0.00000 0.00007 -0.00031 -0.00024 -0.35490 D22 -2.44335 -0.00001 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0.00000 -0.00015 -0.00015 -3.12097 D41 1.93274 0.00000 -0.00007 -0.00002 -0.00009 1.93266 D42 -1.10333 0.00001 -0.00003 -0.00004 -0.00007 -1.10340 D43 -2.24547 -0.00000 -0.00007 -0.00009 -0.00017 -2.24563 D44 1.00165 -0.00000 -0.00004 -0.00011 -0.00015 1.00150 D45 0.14546 -0.00000 0.00027 -0.00062 -0.00035 0.14511 D46 -3.00513 -0.00000 0.00022 -0.00051 -0.00029 -3.00542 D47 -1.89470 -0.00001 0.00029 -0.00067 -0.00038 -1.89508 D48 1.23789 -0.00001 0.00024 -0.00056 -0.00032 1.23757 D49 2.30409 0.00000 0.00029 -0.00059 -0.00030 2.30379 D50 -0.84650 0.00000 0.00024 -0.00048 -0.00024 -0.84674 D51 -3.06600 0.00000 0.00005 -0.00007 -0.00001 -3.06602 D52 0.01367 -0.00000 0.00005 -0.00017 -0.00013 0.01354 D53 -0.02617 -0.00000 0.00002 -0.00005 -0.00003 -0.02620 D54 3.05350 -0.00001 0.00001 -0.00016 -0.00015 3.05335 D55 0.01757 0.00000 -0.00007 0.00019 0.00012 0.01769 D56 3.10881 -0.00000 -0.00011 0.00017 0.00006 3.10887 D57 -3.01965 0.00000 -0.00004 0.00018 0.00014 -3.01951 D58 0.07160 -0.00000 -0.00008 0.00015 0.00007 0.07168 D59 3.13625 0.00000 0.00003 -0.00006 -0.00003 3.13622 D60 -0.04814 0.00000 0.00005 -0.00006 -0.00001 -0.04815 D61 0.05448 0.00001 0.00005 0.00003 0.00008 0.05456 D62 -3.12992 0.00001 0.00006 0.00004 0.00010 -3.12982 D63 -3.10509 -0.00000 -0.00005 0.00008 0.00003 -3.10506 D64 0.07877 -0.00000 -0.00008 0.00013 0.00005 0.07883 D65 0.07991 -0.00000 -0.00006 0.00007 0.00001 0.07992 D66 -3.01941 -0.00000 -0.00009 0.00012 0.00004 -3.01938 D67 -0.03511 0.00000 0.00000 0.00003 0.00003 -0.03507 D68 3.06214 0.00000 0.00003 -0.00002 0.00001 3.06215 D69 3.04975 -0.00000 0.00002 -0.00016 -0.00014 3.04961 D70 -0.04034 0.00000 0.00007 -0.00014 -0.00008 -0.04042 D71 0.06205 0.00000 -0.00004 0.00009 0.00005 0.06210 D72 3.14115 0.00000 -0.00010 0.00017 0.00007 3.14122 D73 -3.07069 -0.00000 0.00002 -0.00002 -0.00001 -3.07070 D74 0.00841 0.00000 -0.00004 0.00006 0.00001 0.00842 D75 0.00558 -0.00000 0.00002 -0.00002 0.00000 0.00559 D76 3.13522 -0.00000 -0.00007 -0.00006 -0.00013 3.13510 D77 -3.12252 -0.00000 0.00018 -0.00003 0.00015 -3.12237 D78 0.00712 -0.00000 0.00009 -0.00007 0.00002 0.00714 D79 -3.01496 0.00000 0.00152 0.00024 0.00176 -3.01320 D80 0.12396 0.00000 0.00150 0.00028 0.00177 0.12573 D81 0.13923 0.00000 0.00162 0.00028 0.00190 0.14113 D82 -3.00503 0.00000 0.00159 0.00032 0.00191 -3.00312 D83 -3.14080 0.00000 0.00001 0.00007 0.00008 -3.14072 D84 0.01102 0.00000 0.00012 0.00011 0.00023 0.01125 D85 0.00347 0.00000 0.00004 0.00003 0.00007 0.00354 D86 -3.12789 0.00000 0.00015 0.00008 0.00022 -3.12767 D87 3.14097 -0.00000 -0.00002 -0.00007 -0.00009 3.14088 D88 0.00108 -0.00000 0.00001 -0.00006 -0.00005 0.00103 D89 -0.00324 -0.00000 -0.00004 -0.00003 -0.00008 -0.00331 D90 3.14007 -0.00000 -0.00002 -0.00002 -0.00004 3.14003 D91 -0.00142 -0.00000 -0.00001 0.00000 -0.00000 -0.00143 D92 -3.13953 0.00000 0.00003 0.00000 0.00003 -3.13950 D93 3.13016 -0.00000 -0.00011 -0.00004 -0.00015 3.13001 D94 -0.00795 -0.00000 -0.00008 -0.00004 -0.00012 -0.00807 D95 -0.00089 -0.00000 -0.00002 -0.00004 -0.00006 -0.00095 D96 -3.14082 -0.00000 -0.00001 -0.00004 -0.00006 -3.14088 D97 3.13723 -0.00000 -0.00006 -0.00004 -0.00009 3.13714 D98 -0.00270 -0.00000 -0.00005 -0.00004 -0.00009 -0.00279 D99 0.00113 0.00000 0.00002 0.00004 0.00005 0.00118 D100 3.14142 0.00000 -0.00000 0.00003 0.00002 3.14144 D101 3.14105 0.00000 0.00001 0.00004 0.00005 3.14110 D102 -0.00184 0.00000 -0.00001 0.00004 0.00002 -0.00182 D103 0.00096 0.00000 0.00002 -0.00000 0.00001 0.00097 D104 3.14082 0.00000 -0.00001 -0.00001 -0.00002 3.14080 D105 -3.13932 0.00000 0.00004 0.00001 0.00004 -3.13928 D106 0.00054 0.00000 0.00001 -0.00000 0.00001 0.00055 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.005820 0.000006 NO RMS Displacement 0.000968 0.000004 NO Predicted change in Energy=-3.450932D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180909 5.337624 7.760652 2 9 0 -0.065643 7.398261 1.234242 3 9 0 2.941397 10.139548 4.856964 4 8 0 2.665736 5.910197 5.075217 5 1 0 1.717686 5.731097 5.009036 6 7 0 4.866305 6.190511 1.581587 7 7 0 4.824528 8.209258 2.603044 8 7 0 4.673093 7.214834 3.505711 9 7 0 1.849912 7.718168 8.777597 10 7 0 -0.031774 9.146329 15.999519 11 6 0 4.939721 7.543247 1.468883 12 6 0 4.689434 6.023246 2.879569 13 6 0 4.375509 7.505493 4.883146 14 6 0 2.865230 7.303809 5.167552 15 6 0 2.033330 8.086910 4.105080 16 6 0 1.298389 7.379932 3.150195 17 6 0 0.637248 8.090056 2.156904 18 6 0 0.641713 9.487425 2.122009 19 6 0 1.402845 10.181135 3.048719 20 6 0 2.095393 9.476754 3.997696 21 6 0 2.499447 7.834596 6.495927 22 6 0 2.164413 7.109681 7.622599 23 6 0 1.772825 5.494247 9.386731 24 6 0 1.638390 6.841847 9.764990 25 6 0 1.282447 7.313133 11.110255 26 6 0 1.203642 6.432909 12.198647 27 6 0 0.864688 6.900258 13.459564 28 6 0 0.600916 8.264472 13.644883 29 6 0 0.679555 9.154639 12.563719 30 6 0 1.018851 8.676800 11.308114 31 6 0 0.251962 8.750604 14.943429 32 1 0 5.090348 8.052351 0.526633 33 1 0 4.570348 5.088735 3.406892 34 1 0 1.273062 6.296928 3.125225 35 1 0 0.009369 9.985321 1.385934 36 1 0 2.496606 8.912477 6.617632 37 1 0 1.634264 4.615750 10.003528 38 1 0 1.415224 5.376064 12.075167 39 1 0 0.806251 6.217508 14.300561 40 1 0 0.474007 10.209332 12.714057 41 1 0 1.082260 9.354867 10.463980 42 1 0 4.665492 8.536026 5.075151 43 1 0 4.939669 6.833621 5.534063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203281 0.000000 3 F 5.662881 5.448033 0.000000 4 O 2.788271 4.942455 4.243941 0.000000 5 H 2.817940 4.495417 4.577667 0.967086 0.000000 6 N 6.791142 5.089541 5.479805 4.138422 4.676780 7 N 6.468069 5.142481 3.514592 4.007206 4.645702 8 N 5.276307 5.258217 3.657678 2.862675 3.632615 9 N 2.609737 7.789346 4.735588 4.200232 4.262393 10 N 9.342437 14.868433 11.575092 11.708521 11.641097 11 C 7.215412 5.012958 4.713086 4.565469 5.118406 12 C 5.530619 5.216179 4.889751 2.988144 3.667597 13 C 4.218526 5.748899 2.999268 2.346312 3.198179 14 C 3.325410 4.906105 2.853714 1.410843 1.953307 15 C 4.576413 3.622380 2.367117 2.465600 2.542955 16 C 5.119197 2.351978 3.637034 2.781271 2.519872 17 C 6.431234 1.350534 4.098762 4.169305 3.855735 18 C 7.168282 2.377623 3.632326 5.061094 4.858255 19 C 6.802006 3.632241 2.374578 4.893107 4.872864 20 C 5.594600 4.077608 1.375995 3.769173 3.898130 21 C 2.817067 5.869873 2.862573 2.397786 2.691970 22 C 1.777503 6.772557 4.175229 2.859937 2.988439 23 C 1.683804 8.571366 6.592661 4.422607 4.384444 24 C 2.564057 8.717052 6.054864 4.890540 4.884583 25 C 3.991204 9.967960 7.060055 6.348495 6.318001 26 C 4.674452 11.079765 8.405907 7.290693 7.242051 27 C 6.054078 12.270780 9.423930 8.632570 8.573562 28 C 6.759216 12.458678 9.285542 9.123884 9.068794 29 C 6.316100 11.489005 8.091974 8.399344 8.358923 30 C 5.008489 10.212428 6.888625 7.015363 6.988843 31 C 8.183004 13.779387 10.530859 10.548735 10.486083 32 H 8.256247 5.245264 5.265563 5.581862 6.070833 33 H 4.972584 5.616649 5.501537 2.661890 3.334243 34 H 4.819921 2.565323 4.532989 2.427256 2.016581 35 H 8.182525 2.592589 4.546276 6.105222 5.843256 36 H 3.766395 6.151330 2.191687 3.379545 3.649037 37 H 2.418763 9.355877 7.662119 5.198824 5.118194 38 H 4.382099 11.126900 8.781938 7.130804 7.081507 39 H 6.740496 13.148501 10.446184 9.415895 9.348783 40 H 7.154249 11.831293 8.235702 9.035381 8.998260 41 H 4.965205 9.504423 5.959089 6.588772 6.579658 42 H 4.859511 6.199253 2.364613 3.300606 4.069590 43 H 3.847916 6.622721 3.921825 2.496802 3.445633 6 7 8 9 10 6 N 0.000000 7 N 2.262843 0.000000 8 N 2.188338 1.351525 0.000000 9 N 7.950782 6.871290 6.001373 0.000000 10 N 15.511441 14.280312 13.489317 7.598456 0.000000 11 C 1.359406 1.320289 2.080292 7.936928 15.441017 12 C 1.320613 2.207569 1.346181 6.761833 14.289036 13 C 3.587528 2.428121 1.438877 4.646571 12.070220 14 C 4.254748 3.351922 2.457234 3.772929 11.363055 15 C 4.241473 3.172045 2.843960 4.690633 12.118775 16 C 4.074957 3.663442 3.397392 5.664472 13.038198 17 C 4.671636 4.212667 4.344346 6.741101 13.898967 18 C 5.385989 4.400119 4.830252 6.991915 13.898029 19 C 5.483895 3.974272 4.438728 6.251890 13.071043 20 C 4.931016 3.316591 3.464515 5.099054 12.193350 21 C 5.696997 4.549825 3.748364 2.375178 9.921995 22 C 6.681237 5.786295 4.822167 1.342829 8.896289 23 C 8.424647 7.918496 6.779260 2.307122 7.766804 24 C 8.821098 7.957057 6.966141 1.337021 6.853425 25 C 10.242062 9.258618 8.326777 2.434617 5.384486 26 C 11.233692 10.408738 9.392318 3.711218 4.830686 27 C 12.554005 11.630040 10.662181 4.853911 3.507114 28 C 12.962175 11.822189 10.976665 5.054593 2.592735 29 C 12.121145 10.830032 10.087552 4.215199 3.508672 30 C 10.751273 9.512098 8.738897 2.830751 4.830481 31 C 14.366108 13.171427 12.358251 6.452661 1.162941 32 H 2.151644 2.099229 3.122570 8.870768 16.335334 33 H 2.152497 3.232405 2.130873 6.569564 14.007778 34 H 3.912229 4.067258 3.542249 5.856791 13.250250 35 H 6.166740 5.274610 5.824034 7.947596 14.637707 36 H 6.195669 4.693682 4.159704 2.551478 9.719424 37 H 9.157240 8.823732 7.629635 3.342814 7.697645 38 H 11.076485 10.458081 9.350420 4.067969 5.631096 39 H 13.351295 12.527790 11.509818 5.817588 3.488084 40 H 12.624385 11.187489 10.554287 4.857440 3.489993 41 H 10.160170 8.781304 8.117347 2.472238 5.650376 42 H 4.212690 2.498676 2.051523 4.722764 11.907082 43 H 4.005127 3.239832 2.081009 4.566129 11.814805 11 12 13 14 15 11 C 0.000000 12 C 2.088798 0.000000 13 C 3.460774 2.511957 0.000000 14 C 4.247469 3.194124 1.550001 0.000000 15 C 3.961340 3.579870 2.535593 1.560177 0.000000 16 C 4.014072 3.662379 3.533773 2.555487 1.397054 17 C 4.391315 4.605883 4.663551 3.827021 2.396757 18 C 4.762276 5.381308 5.049075 4.357469 2.798323 19 C 4.686558 5.302670 4.400103 3.860961 2.428824 20 C 4.268904 4.461610 3.141467 2.585130 1.395367 21 C 5.595623 4.599465 2.495792 1.476520 2.448893 22 C 6.764505 5.482008 3.542628 2.560486 3.653095 23 C 8.770402 7.150497 5.576858 4.719040 5.889448 24 C 8.956347 7.575487 5.636013 4.780689 5.808679 25 C 10.314294 9.000864 6.955639 6.149879 7.087668 26 C 11.415734 9.958102 8.045354 7.277063 8.302406 27 C 12.680527 11.284243 9.286932 8.539467 9.501592 28 C 12.946056 11.731627 9.570352 8.826955 9.648378 29 C 11.993373 10.939265 8.681644 7.931333 8.632574 30 C 10.652166 9.568432 7.342977 6.557494 7.298003 31 C 14.317687 13.140257 10.943638 10.222042 11.003798 32 H 1.081532 3.132779 4.448512 5.200922 4.706574 33 H 3.149118 1.079612 2.838663 3.303620 3.989108 34 H 4.212026 3.436109 3.765115 2.778472 2.177649 35 H 5.502633 6.311259 6.119086 5.444913 3.885117 36 H 5.861161 5.208576 2.918615 2.196913 2.684977 37 H 9.609185 7.878191 6.487168 5.668122 6.855647 38 H 11.384728 9.782552 8.063679 7.316684 8.441151 39 H 13.546037 12.064655 10.153137 9.425036 10.437827 40 H 12.389696 11.489574 9.157271 8.432660 9.002814 41 H 9.953580 9.035192 6.738796 5.952980 6.553462 42 H 3.750464 3.336947 1.087637 2.183538 2.840955 43 H 4.126653 2.786694 1.092421 2.158403 3.472684 16 17 18 19 20 16 C 0.000000 17 C 1.388529 0.000000 18 C 2.435143 1.397812 0.000000 19 C 2.804986 2.398767 1.385405 0.000000 20 C 2.397944 2.727202 2.373078 1.369793 0.000000 21 C 3.583738 4.728654 5.031320 4.311846 3.016803 22 C 4.563488 5.759096 6.182942 5.561851 4.329864 23 C 6.532631 7.765189 8.366664 7.891400 6.708659 24 C 6.645348 7.774528 8.149087 7.504307 6.357143 25 C 7.960356 9.010127 9.269663 8.557353 7.478678 26 C 9.098369 10.193309 10.544405 9.889897 8.792941 27 C 10.329631 11.367387 11.631135 10.928836 9.883315 28 C 10.554969 11.489361 11.587662 10.797934 9.837241 29 C 9.599322 10.461211 10.447080 9.597503 8.688217 30 C 8.265086 9.177938 9.229511 8.404051 7.432435 31 C 11.918646 12.809371 12.848487 12.035575 11.123605 32 H 4.659848 4.742289 4.939131 4.948769 4.800725 33 H 4.002648 5.102909 6.036023 6.007820 5.072392 34 H 1.083587 2.134763 3.403574 3.887127 3.398341 35 H 3.400330 2.140247 1.090672 2.178296 3.381041 36 H 3.975869 4.902212 4.897123 3.942454 2.709879 37 H 7.397410 8.639118 9.318622 8.910467 7.740285 38 H 9.147910 10.312272 10.796618 10.225733 9.084263 39 H 11.221590 12.288344 12.610970 11.944463 10.882720 40 H 10.007626 10.769005 10.617945 9.709907 8.896096 41 H 7.578822 8.414589 8.354648 7.468038 6.546307 42 H 4.047146 4.994177 5.081044 4.178238 2.941307 43 H 4.386365 5.612011 6.095672 5.467349 4.175701 21 22 23 24 25 21 C 0.000000 22 C 1.380992 0.000000 23 C 3.789718 2.423867 0.000000 24 C 3.523314 2.222223 1.406122 0.000000 25 C 4.800524 3.603193 2.553302 1.469198 0.000000 26 C 6.013722 4.724545 3.018598 2.505778 1.402000 27 C 7.213714 5.983587 4.403357 3.775169 2.421620 28 C 7.409237 6.328189 5.213385 4.260726 2.791751 29 C 6.470906 5.549894 4.968598 3.755164 2.422227 30 C 5.104764 4.165477 3.793262 2.476310 1.402932 31 C 8.789229 7.742393 6.617687 5.690497 4.221545 32 H 6.510965 7.733205 9.800571 9.936226 11.272072 33 H 4.622826 5.257845 6.614306 7.217700 8.666027 34 H 3.902573 4.656334 6.332497 6.672098 8.049439 35 H 6.077675 7.197882 9.343034 9.096358 10.164828 36 H 1.084733 2.090546 4.458258 3.863924 4.920949 37 H 4.838675 3.488491 1.082310 2.238845 2.936750 38 H 6.192563 4.836535 2.714689 2.745039 2.168161 39 H 8.148263 6.872827 5.059951 4.653349 3.406642 40 H 6.957508 6.195826 5.915239 4.625228 3.407891 41 H 4.479407 3.779598 4.067153 2.667047 2.150912 42 H 2.683722 3.844392 6.017447 5.833368 7.025876 43 H 2.807457 3.484284 5.163900 5.366493 6.685739 26 27 28 29 30 26 C 0.000000 27 C 1.386801 0.000000 28 C 2.410291 1.401785 0.000000 29 C 2.795668 2.432910 1.402675 0.000000 30 C 2.421207 2.794388 2.409393 1.385639 0.000000 31 C 3.716346 2.449708 1.429795 2.451346 3.716057 32 H 12.408263 13.654459 13.866813 12.867074 11.541549 33 H 9.509809 10.865990 11.430580 10.747899 9.376388 34 H 9.074707 10.359988 10.723163 9.879471 8.525731 35 H 11.443806 12.490866 12.393268 11.228627 10.058874 36 H 6.242415 7.316025 7.307244 6.222240 4.923406 37 H 2.882023 4.213717 5.257419 5.297884 4.309618 38 H 1.084867 2.131387 3.386740 3.880403 3.411794 39 H 2.149967 1.084821 2.159198 3.414588 3.879182 40 H 3.880642 3.414437 2.159866 1.085001 2.149927 41 H 3.400241 3.878913 3.396880 2.147362 1.084600 42 H 8.194615 9.349879 9.488669 8.505823 7.222717 43 H 7.650826 8.911985 9.309002 8.541180 7.218710 31 32 33 34 35 31 C 0.000000 32 H 15.223059 0.000000 33 H 12.851047 4.165251 0.000000 34 H 12.113344 4.940229 3.522948 0.000000 35 H 13.615765 5.503737 6.990233 4.269227 0.000000 36 H 8.624588 6.675896 5.406501 4.531562 5.891350 37 H 6.588657 10.656748 7.236014 7.089984 10.282777 38 H 4.579042 12.411192 9.229104 8.998315 11.725246 39 H 2.671533 14.541019 11.580785 11.185364 13.476611 40 H 2.673441 13.209712 11.385247 10.387064 11.339861 41 H 4.595648 10.794081 8.953722 7.952655 9.162941 42 H 10.812409 4.593850 3.830921 4.508254 6.114758 43 H 10.685765 5.155809 2.775947 4.419790 7.172730 36 37 38 39 40 36 H 0.000000 37 H 5.538031 0.000000 38 H 6.592442 2.217599 0.000000 39 H 8.315501 4.660014 2.455861 0.000000 40 H 6.552797 6.323079 4.965335 4.308368 0.000000 41 H 4.121951 4.793324 4.305539 4.963724 2.482525 42 H 2.687941 6.988978 8.339654 10.265352 8.872508 43 H 3.385900 5.985045 7.571804 9.711653 9.104388 41 42 43 41 H 0.000000 42 H 6.523000 0.000000 43 H 6.748360 1.784365 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400351 0.0577819 0.0549540 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1409521965 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0961882416 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.001448 0.000798 -0.000420 Rot= 1.000000 -0.000013 0.000007 0.000055 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 2298 2118. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3237 3182. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117473 A.U. after 8 cycles NFock= 8 Conv=0.26D-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 0.000001398 0.000018322 -0.000014285 2 9 -0.000001909 0.000006371 0.000002260 3 9 -0.000009661 -0.000001280 -0.000010682 4 8 0.000017547 0.000033901 0.000001992 5 1 -0.000017170 -0.000002823 -0.000000961 6 7 -0.000016584 -0.000001914 0.000007771 7 7 0.000001932 0.000014180 0.000007827 8 7 0.000000187 0.000010973 -0.000000225 9 7 -0.000006267 -0.000003593 0.000018618 10 7 -0.000003175 -0.000005084 -0.000009666 11 6 0.000002707 -0.000017036 0.000015588 12 6 0.000013718 -0.000005774 -0.000014442 13 6 0.000008662 0.000010001 -0.000012992 14 6 -0.000009889 -0.000049811 0.000004692 15 6 -0.000008563 0.000032389 -0.000017560 16 6 -0.000008173 -0.000023040 0.000005848 17 6 0.000010470 0.000012140 0.000011133 18 6 -0.000002072 -0.000010187 -0.000005811 19 6 -0.000010214 0.000004750 -0.000015250 20 6 0.000018551 -0.000008723 0.000025804 21 6 0.000005354 0.000006512 0.000008342 22 6 0.000000985 -0.000023778 -0.000005689 23 6 -0.000004644 -0.000009627 0.000018910 24 6 0.000004720 0.000012846 -0.000024244 25 6 0.000002152 -0.000003720 -0.000002384 26 6 -0.000003906 0.000006970 0.000011987 27 6 0.000002707 -0.000004871 -0.000015259 28 6 -0.000004685 0.000002504 -0.000001836 29 6 0.000002282 -0.000011352 -0.000003012 30 6 -0.000003199 0.000008392 0.000004816 31 6 0.000008002 0.000006689 0.000015127 32 1 -0.000000422 0.000000602 0.000001889 33 1 0.000002017 -0.000005367 -0.000005732 34 1 0.000003638 0.000000488 -0.000006835 35 1 0.000003252 0.000006560 0.000000834 36 1 0.000002032 -0.000001919 0.000003809 37 1 0.000000832 0.000001670 -0.000001373 38 1 0.000001003 -0.000004167 -0.000001904 39 1 -0.000000880 -0.000001727 0.000002815 40 1 -0.000000485 0.000002556 0.000001609 41 1 0.000001560 -0.000001083 -0.000000363 42 1 -0.000004803 0.000002900 0.000003504 43 1 0.000000993 -0.000004839 -0.000004666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049811 RMS 0.000010859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030457 RMS 0.000005589 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= -4.65D-08 DEPred=-3.45D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.00D-03 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00036 0.00317 0.00531 0.00668 0.01131 Eigenvalues --- 0.01285 0.01431 0.01562 0.01581 0.01794 Eigenvalues --- 0.01822 0.01849 0.02017 0.02034 0.02062 Eigenvalues --- 0.02072 0.02123 0.02127 0.02164 0.02166 Eigenvalues --- 0.02167 0.02186 0.02195 0.02200 0.02241 Eigenvalues --- 0.02253 0.02307 0.02393 0.02436 0.02497 Eigenvalues --- 0.02542 0.03370 0.04168 0.04840 0.05500 Eigenvalues --- 0.05543 0.06326 0.06467 0.07312 0.07402 Eigenvalues --- 0.08004 0.08446 0.09310 0.11944 0.12804 Eigenvalues --- 0.15271 0.15757 0.15808 0.15969 0.15992 Eigenvalues --- 0.16001 0.16004 0.16010 0.16029 0.16071 Eigenvalues --- 0.16127 0.16500 0.19451 0.21911 0.22046 Eigenvalues --- 0.22997 0.23179 0.23437 0.23715 0.23961 Eigenvalues --- 0.24032 0.24300 0.24696 0.24955 0.25005 Eigenvalues --- 0.25130 0.25226 0.25693 0.25894 0.26060 Eigenvalues --- 0.27274 0.29178 0.32799 0.33730 0.34297 Eigenvalues --- 0.34480 0.34909 0.35088 0.35272 0.35305 Eigenvalues --- 0.35336 0.35384 0.35403 0.35571 0.35746 Eigenvalues --- 0.35914 0.36007 0.36390 0.39296 0.40308 Eigenvalues --- 0.40748 0.41245 0.41533 0.41707 0.42340 Eigenvalues --- 0.43614 0.44244 0.44648 0.45389 0.45811 Eigenvalues --- 0.46429 0.46495 0.46886 0.47191 0.48654 Eigenvalues --- 0.48820 0.51472 0.51714 0.52239 0.53262 Eigenvalues --- 0.53997 0.54496 0.55827 0.56355 0.57993 Eigenvalues --- 0.60119 0.67470 1.26369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.66068295D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30283 -0.16762 -0.13521 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029299 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35899 -0.00002 -0.00005 -0.00006 -0.00011 3.35889 R2 3.18193 0.00001 -0.00000 0.00003 0.00003 3.18196 R3 2.55214 -0.00000 -0.00000 0.00000 -0.00000 2.55214 R4 2.60025 -0.00001 -0.00004 -0.00004 -0.00008 2.60017 R5 1.82753 0.00002 0.00001 0.00002 0.00003 1.82756 R6 2.66611 -0.00003 -0.00003 -0.00007 -0.00010 2.66600 R7 2.56891 -0.00000 -0.00000 -0.00001 -0.00001 2.56889 R8 2.49560 -0.00002 0.00001 -0.00002 -0.00002 2.49558 R9 2.55401 -0.00001 0.00000 -0.00001 -0.00001 2.55401 R10 2.49498 0.00000 -0.00000 0.00000 0.00000 2.49498 R11 2.54391 0.00002 -0.00000 0.00002 0.00002 2.54394 R12 2.71908 -0.00001 0.00000 -0.00002 -0.00002 2.71906 R13 2.53758 0.00000 0.00001 0.00001 0.00002 2.53760 R14 2.52660 -0.00002 -0.00000 -0.00003 -0.00003 2.52657 R15 2.19764 -0.00001 -0.00000 -0.00001 -0.00001 2.19763 R16 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R17 2.04017 0.00000 0.00000 0.00000 0.00001 2.04018 R18 2.92908 0.00001 0.00001 0.00005 0.00006 2.92914 R19 2.05534 0.00000 0.00001 0.00001 0.00001 2.05535 R20 2.06438 0.00000 0.00000 0.00000 0.00001 2.06438 R21 2.94831 0.00002 0.00001 0.00006 0.00007 2.94838 R22 2.79022 0.00001 -0.00002 0.00000 -0.00002 2.79020 R23 2.64005 0.00001 0.00000 0.00001 0.00001 2.64006 R24 2.63686 -0.00000 0.00000 -0.00002 -0.00002 2.63684 R25 2.62394 -0.00000 0.00000 0.00000 0.00001 2.62394 R26 2.04768 0.00000 0.00000 -0.00000 0.00000 2.04768 R27 2.64148 -0.00001 -0.00001 -0.00002 -0.00003 2.64145 R28 2.61804 -0.00001 -0.00000 -0.00001 -0.00001 2.61802 R29 2.06107 0.00000 0.00000 -0.00000 0.00000 2.06107 R30 2.58853 0.00001 0.00002 0.00003 0.00005 2.58858 R31 2.60970 -0.00000 -0.00000 -0.00000 -0.00000 2.60970 R32 2.04985 -0.00000 0.00000 -0.00000 0.00000 2.04985 R33 2.65719 0.00000 0.00001 0.00000 0.00001 2.65719 R34 2.04527 -0.00000 0.00000 -0.00001 -0.00000 2.04526 R35 2.77638 0.00000 -0.00000 0.00001 0.00000 2.77638 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65116 0.00000 -0.00000 0.00001 0.00000 2.65116 R38 2.62067 -0.00001 -0.00000 -0.00002 -0.00002 2.62066 R39 2.05010 0.00000 0.00000 0.00001 0.00001 2.05011 R40 2.64899 0.00000 -0.00000 0.00001 0.00000 2.64899 R41 2.05001 0.00000 0.00000 0.00001 0.00001 2.05002 R42 2.65067 -0.00000 -0.00001 -0.00001 -0.00001 2.65066 R43 2.70192 0.00000 0.00001 0.00001 0.00002 2.70194 R44 2.61848 -0.00000 0.00000 -0.00000 0.00000 2.61848 R45 2.05035 0.00000 0.00000 0.00001 0.00001 2.05036 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55082 -0.00000 0.00001 0.00001 0.00002 1.55084 A2 1.90290 -0.00000 0.00000 -0.00000 -0.00000 1.90290 A3 1.78724 -0.00000 -0.00000 -0.00001 -0.00001 1.78722 A4 1.78478 -0.00002 -0.00000 -0.00003 -0.00003 1.78474 A5 1.91694 0.00001 0.00000 0.00002 0.00002 1.91696 A6 2.11053 -0.00001 0.00000 -0.00002 -0.00001 2.11052 A7 2.24795 0.00000 -0.00002 -0.00001 -0.00003 2.24792 A8 1.95547 -0.00000 -0.00000 -0.00001 -0.00001 1.95546 A9 2.01090 0.00001 0.00000 0.00003 0.00004 2.01094 A10 2.15097 -0.00001 -0.00001 -0.00001 -0.00002 2.15095 A11 2.12128 -0.00001 0.00000 -0.00002 -0.00002 2.12126 A12 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A13 2.21990 -0.00001 -0.00001 -0.00004 -0.00005 2.21986 A14 2.13847 0.00001 0.00001 0.00004 0.00005 2.13852 A15 1.92931 0.00000 -0.00000 0.00001 0.00001 1.92933 A16 1.88100 0.00000 0.00001 0.00003 0.00004 1.88104 A17 1.91703 -0.00001 -0.00002 -0.00003 -0.00005 1.91698 A18 1.92909 -0.00001 -0.00000 -0.00004 -0.00005 1.92905 A19 1.89003 0.00000 0.00001 0.00000 0.00002 1.89005 A20 1.91757 0.00000 -0.00000 0.00003 0.00002 1.91759 A21 1.82792 0.00001 0.00003 0.00004 0.00007 1.82799 A22 1.95609 -0.00000 0.00001 -0.00003 -0.00001 1.95608 A23 1.95945 -0.00000 -0.00001 0.00001 -0.00000 1.95945 A24 1.90634 -0.00000 -0.00001 -0.00005 -0.00006 1.90627 A25 1.93873 -0.00001 -0.00001 -0.00006 -0.00008 1.93865 A26 1.87563 0.00001 -0.00000 0.00008 0.00008 1.87571 A27 2.08514 -0.00001 -0.00000 -0.00007 -0.00007 2.08507 A28 2.12779 0.00001 -0.00001 0.00002 0.00001 2.12780 A29 2.06558 0.00001 0.00001 0.00004 0.00005 2.06564 A30 2.07216 -0.00001 -0.00001 -0.00004 -0.00005 2.07211 A31 2.13391 0.00001 0.00003 0.00002 0.00005 2.13396 A32 2.07548 0.00000 -0.00003 0.00002 -0.00001 2.07547 A33 2.06526 -0.00000 -0.00000 0.00000 -0.00000 2.06526 A34 2.09057 -0.00001 -0.00000 -0.00003 -0.00003 2.09054 A35 2.12657 0.00001 0.00001 0.00003 0.00003 2.12660 A36 2.07787 -0.00000 0.00000 -0.00001 -0.00001 2.07786 A37 2.06162 0.00001 0.00001 0.00004 0.00005 2.06168 A38 2.14287 -0.00001 -0.00002 -0.00003 -0.00004 2.14283 A39 2.07566 0.00000 -0.00000 0.00002 0.00002 2.07569 A40 2.04774 0.00001 0.00001 0.00004 0.00005 2.04779 A41 2.08953 -0.00001 0.00001 -0.00000 0.00001 2.08954 A42 2.14482 -0.00000 -0.00001 -0.00004 -0.00005 2.14477 A43 2.22105 -0.00000 0.00001 -0.00001 -0.00000 2.22104 A44 2.04744 0.00000 0.00001 0.00003 0.00004 2.04748 A45 2.01466 -0.00000 -0.00002 -0.00001 -0.00004 2.01463 A46 1.96830 0.00000 0.00000 0.00001 0.00001 1.96832 A47 2.19497 0.00000 0.00001 0.00002 0.00003 2.19500 A48 2.11845 -0.00001 -0.00001 -0.00003 -0.00004 2.11841 A49 1.95207 -0.00001 -0.00001 -0.00003 -0.00004 1.95203 A50 2.10120 0.00000 -0.00000 0.00001 0.00001 2.10121 A51 2.22984 0.00000 0.00001 0.00002 0.00003 2.22987 A52 1.99804 0.00001 -0.00001 0.00002 0.00001 1.99805 A53 2.09935 -0.00000 -0.00001 -0.00001 -0.00002 2.09934 A54 2.18573 -0.00000 0.00001 -0.00001 0.00000 2.18574 A55 2.12122 -0.00000 -0.00000 -0.00000 -0.00000 2.12122 A56 2.07883 0.00000 0.00000 0.00001 0.00001 2.07884 A57 2.08313 -0.00000 -0.00000 -0.00001 -0.00001 2.08313 A58 2.10366 0.00000 0.00000 0.00001 0.00001 2.10367 A59 2.10865 -0.00000 -0.00000 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0.00001 3.13511 D77 -3.12237 -0.00000 -0.00004 -0.00002 -0.00006 -3.12243 D78 0.00714 -0.00000 -0.00004 -0.00002 -0.00006 0.00708 D79 -3.01320 -0.00000 -0.00019 -0.00002 -0.00021 -3.01341 D80 0.12573 0.00000 -0.00018 -0.00001 -0.00018 0.12555 D81 0.14113 -0.00000 -0.00019 -0.00001 -0.00020 0.14093 D82 -3.00312 -0.00000 -0.00018 -0.00000 -0.00018 -3.00330 D83 -3.14072 0.00000 0.00002 0.00001 0.00002 -3.14069 D84 0.01125 0.00000 0.00001 0.00000 0.00002 0.01127 D85 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00354 D86 -3.12767 0.00000 -0.00000 -0.00001 -0.00001 -3.12768 D87 3.14088 -0.00000 -0.00002 -0.00000 -0.00002 3.14086 D88 0.00103 -0.00000 -0.00002 -0.00002 -0.00004 0.00100 D89 -0.00331 0.00000 -0.00000 0.00001 0.00001 -0.00331 D90 3.14003 -0.00000 -0.00001 -0.00001 -0.00001 3.14001 D91 -0.00143 -0.00000 0.00000 -0.00001 -0.00000 -0.00143 D92 -3.13950 0.00000 -0.00000 0.00000 -0.00000 -3.13951 D93 3.13001 -0.00000 0.00001 -0.00000 0.00000 3.13001 D94 -0.00807 -0.00000 0.00000 0.00000 0.00000 -0.00807 D95 -0.00095 0.00000 -0.00001 0.00001 0.00000 -0.00095 D96 -3.14088 0.00000 -0.00001 0.00001 -0.00000 -3.14088 D97 3.13714 0.00000 -0.00000 0.00001 0.00000 3.13714 D98 -0.00279 0.00000 -0.00001 0.00000 -0.00000 -0.00279 D99 0.00118 -0.00000 0.00001 -0.00001 0.00000 0.00118 D100 3.14144 -0.00000 0.00001 -0.00000 0.00001 3.14145 D101 3.14110 -0.00000 0.00001 -0.00000 0.00001 3.14111 D102 -0.00182 -0.00000 0.00001 0.00000 0.00001 -0.00181 D103 0.00097 0.00000 -0.00000 -0.00000 -0.00001 0.00097 D104 3.14080 0.00000 -0.00000 0.00002 0.00001 3.14081 D105 -3.13928 -0.00000 -0.00000 -0.00001 -0.00001 -3.13929 D106 0.00055 0.00000 -0.00000 0.00001 0.00001 0.00056 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001563 0.000006 NO RMS Displacement 0.000293 0.000004 NO Predicted change in Energy=-1.823303D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180793 5.337592 7.760653 2 9 0 -0.065264 7.398011 1.234064 3 9 0 2.941084 10.139602 4.857084 4 8 0 2.665815 5.910214 5.075273 5 1 0 1.717757 5.731105 5.008975 6 7 0 4.865951 6.190693 1.581557 7 7 0 4.824258 8.209449 2.603049 8 7 0 4.673162 7.214995 3.505734 9 7 0 1.850037 7.718113 8.777653 10 7 0 -0.031821 9.146410 15.999496 11 6 0 4.939204 7.543433 1.468866 12 6 0 4.689517 6.023397 2.879585 13 6 0 4.375565 7.505604 4.883166 14 6 0 2.865280 7.303776 5.167607 15 6 0 2.033351 8.086866 4.105096 16 6 0 1.298586 7.379776 3.150150 17 6 0 0.637460 8.089858 2.156815 18 6 0 0.641760 9.487211 2.121914 19 6 0 1.402693 10.181003 3.048715 20 6 0 2.095277 9.476711 3.997768 21 6 0 2.499594 7.834532 6.496008 22 6 0 2.164485 7.109597 7.622643 23 6 0 1.772659 5.494187 9.386739 24 6 0 1.638386 6.841805 9.765010 25 6 0 1.282465 7.313128 11.110268 26 6 0 1.203284 6.432865 12.198604 27 6 0 0.864335 6.900229 13.459506 28 6 0 0.600948 8.264510 13.644892 29 6 0 0.679965 9.154713 12.563792 30 6 0 1.019248 8.676861 11.308188 31 6 0 0.251990 8.750674 14.943435 32 1 0 5.089521 8.052556 0.526577 33 1 0 4.570725 5.088839 3.406898 34 1 0 1.273481 6.296769 3.125062 35 1 0 0.009469 9.985079 1.385772 36 1 0 2.496876 8.912402 6.617812 37 1 0 1.634027 4.615686 10.003510 38 1 0 1.414564 5.375960 12.075070 39 1 0 0.805602 6.217446 14.300460 40 1 0 0.474719 10.209461 12.714182 41 1 0 1.082959 9.354965 10.464106 42 1 0 4.665420 8.536169 5.075222 43 1 0 4.939815 6.833747 5.534027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203225 0.000000 3 F 5.662866 5.448002 0.000000 4 O 2.788262 4.942389 4.243948 0.000000 5 H 2.817976 4.495296 4.577603 0.967104 0.000000 6 N 6.791103 5.088737 5.479787 4.138275 4.676488 7 N 6.468103 5.141982 3.514613 4.007150 4.645538 8 N 5.276445 5.258009 3.657809 2.862752 3.632641 9 N 2.609707 7.789517 4.735489 4.200192 4.262468 10 N 9.342446 14.868624 11.574884 11.708495 11.641172 11 C 7.215341 5.012083 4.713024 4.565290 5.118069 12 C 5.530718 5.215864 4.889853 2.988181 3.667573 13 C 4.218676 5.748780 2.999393 2.346362 3.198221 14 C 3.325401 4.906091 2.853783 1.410789 1.953271 15 C 4.576390 3.622364 2.367106 2.465576 2.542873 16 C 5.119134 2.351979 3.637040 2.781191 2.519732 17 C 6.431162 1.350534 4.098730 4.169229 3.855590 18 C 7.168217 2.377587 3.632308 5.061031 4.858109 19 C 6.801943 3.632203 2.374565 4.893061 4.872728 20 C 5.594544 4.077620 1.375951 3.769141 3.898028 21 C 2.817033 5.870016 2.862574 2.397731 2.692015 22 C 1.777446 6.772658 4.175207 2.859885 2.988489 23 C 1.683821 8.571383 6.592638 4.422618 4.384514 24 C 2.564042 8.717156 6.054769 4.890512 4.884652 25 C 3.991198 9.968098 7.059906 6.348463 6.318074 26 C 4.674458 11.079794 8.405817 7.290679 7.242093 27 C 6.054076 12.270834 9.423805 8.632545 8.573603 28 C 6.759218 12.458864 9.285353 9.123856 9.068874 29 C 6.316094 11.489303 8.091725 8.399302 8.359029 30 C 5.008484 10.212717 6.888382 7.015322 6.988954 31 C 8.183017 13.779593 10.530661 10.548715 10.486170 32 H 8.256124 5.244119 5.265437 5.581632 6.070405 33 H 4.972809 5.616571 5.501725 2.662107 3.334454 34 H 4.819952 2.565315 4.533008 2.427208 2.016552 35 H 8.182474 2.592590 4.546235 6.105171 5.843127 36 H 3.766333 6.151640 2.191690 3.379512 3.649114 37 H 2.418782 9.355858 7.662098 5.198837 5.118256 38 H 4.382097 11.126814 8.781906 7.130793 7.081508 39 H 6.740503 13.148492 10.446098 9.415884 9.348811 40 H 7.154247 11.831692 8.235401 9.035339 8.998390 41 H 4.965198 9.504828 5.958773 6.588722 6.579801 42 H 4.859609 6.199134 2.364723 3.300615 4.069581 43 H 3.848187 6.622604 3.921970 2.496887 3.445745 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188338 1.351522 0.000000 9 N 7.950632 6.871182 6.001357 0.000000 10 N 15.511332 14.280203 13.489304 7.598450 0.000000 11 C 1.359400 1.320289 2.080261 7.936740 15.440850 12 C 1.320604 2.207589 1.346193 6.761798 14.289028 13 C 3.587491 2.428098 1.438866 4.646556 12.070215 14 C 4.254573 3.351835 2.457262 3.772907 11.363024 15 C 4.241149 3.171803 2.843941 4.690669 12.118759 16 C 4.074371 3.663065 3.397258 5.664571 13.038277 17 C 4.670962 4.212209 4.344176 6.741220 13.899067 18 C 5.385426 4.399711 4.830128 6.992032 13.898099 19 C 5.483546 3.974009 4.438698 6.251934 13.070997 20 C 4.930783 3.316403 3.464527 5.099031 12.193241 21 C 5.696813 4.549698 3.748327 2.375160 9.921964 22 C 6.681095 5.786225 4.822189 1.342839 8.896293 23 C 8.424634 7.918545 6.779404 2.307123 7.766816 24 C 8.821000 7.957005 6.966180 1.337006 6.853438 25 C 10.241951 9.258535 8.326787 2.434592 5.384499 26 C 11.233676 10.408765 9.392431 3.711207 4.830693 27 C 12.553966 11.630036 10.662262 4.853894 3.507131 28 C 12.962061 11.822085 10.976654 5.054581 2.592741 29 C 12.120948 10.829824 10.087444 4.215179 3.508671 30 C 10.751070 9.511888 8.738788 2.830726 4.830486 31 C 14.365999 13.171321 12.358239 6.452658 1.162936 32 H 2.151627 2.099218 3.122538 8.870534 16.335112 33 H 2.152466 3.232439 2.130916 6.569645 14.007885 34 H 3.911458 4.066800 3.542017 5.856997 13.250483 35 H 6.166126 5.274165 5.823885 7.947750 14.637828 36 H 6.195489 4.693525 4.159620 2.551400 9.719314 37 H 9.157252 8.823805 7.629799 3.342819 7.697686 38 H 11.076538 10.458196 9.350616 4.067957 5.631114 39 H 13.351317 12.527854 11.509962 5.817581 3.488099 40 H 12.624134 11.187205 10.554111 4.857424 3.489978 41 H 10.159888 8.780988 8.117140 2.472209 5.650378 42 H 4.212739 2.498723 2.051549 4.722668 11.906982 43 H 4.005121 3.239837 2.080967 4.566173 11.814889 11 12 13 14 15 11 C 0.000000 12 C 2.088775 0.000000 13 C 3.460718 2.511939 0.000000 14 C 4.247268 3.194096 1.550032 0.000000 15 C 3.960936 3.579804 2.535592 1.560214 0.000000 16 C 4.013428 3.662156 3.533691 2.555472 1.397060 17 C 4.390542 4.605630 4.663450 3.827007 2.396731 18 C 4.761594 5.381116 5.049018 4.357486 2.798303 19 C 4.686108 5.302594 4.400106 3.860997 2.428802 20 C 4.268587 4.461590 3.141482 2.585164 1.395357 21 C 5.595408 4.599401 2.495740 1.476509 2.448982 22 C 6.764337 5.481990 3.542659 2.560473 3.653134 23 C 8.770355 7.150607 5.577014 4.719058 5.889457 24 C 8.956210 7.575505 5.636061 4.780670 5.808683 25 C 10.314137 9.000864 6.955653 6.149846 7.087661 26 C 11.415680 9.958192 8.045481 7.277062 8.302385 27 C 12.680447 11.284307 9.287025 8.539452 9.501563 28 C 12.945889 11.731616 9.570346 8.826923 9.648370 29 C 11.993111 10.939173 8.681534 7.931275 8.632583 30 C 10.651900 9.568338 7.342861 6.557433 7.298016 31 C 14.317522 13.140250 10.943632 10.222016 11.003794 32 H 1.081531 3.132752 4.448456 5.200681 4.706076 33 H 3.149091 1.079616 2.838698 3.303723 3.989225 34 H 4.211257 3.435738 3.764988 2.778466 2.177685 35 H 5.501893 6.311042 6.119016 5.444935 3.885104 36 H 5.860947 5.208490 2.918485 2.196929 2.685165 37 H 9.609164 7.878323 6.487339 5.668136 6.855643 38 H 11.384753 9.782711 8.063894 7.316700 8.441114 39 H 13.546023 12.064777 10.153296 9.425041 10.437795 40 H 12.389369 11.489428 9.157088 8.432591 9.002839 41 H 9.953222 9.035019 6.738567 5.952894 6.553498 42 H 3.750505 3.336978 1.087643 2.183536 2.840916 43 H 4.126644 2.786643 1.092423 2.158444 3.472706 16 17 18 19 20 16 C 0.000000 17 C 1.388532 0.000000 18 C 2.435154 1.397796 0.000000 19 C 2.804995 2.398740 1.385398 0.000000 20 C 2.397980 2.727214 2.373110 1.369818 0.000000 21 C 3.583851 4.728777 5.031460 4.311954 3.016857 22 C 4.563548 5.759166 6.183022 5.561896 4.329866 23 C 6.532628 7.765178 8.366652 7.891367 6.708620 24 C 6.645393 7.774582 8.149132 7.504293 6.357087 25 C 7.960413 9.010198 9.269716 8.557324 7.478597 26 C 9.098364 10.193297 10.544383 9.889832 8.792859 27 C 10.329635 11.367389 11.631123 10.928764 9.883217 28 C 10.555049 11.489463 11.587739 10.797903 9.837147 29 C 9.599465 10.461400 10.447240 9.597515 8.688127 30 C 8.265230 9.178124 9.229669 8.404068 7.432351 31 C 11.918737 12.809486 12.848572 12.035545 11.123510 32 H 4.659073 4.741299 4.938210 4.948148 4.800300 33 H 4.002650 5.102881 6.036028 6.007899 5.072513 34 H 1.083588 2.134759 3.403572 3.887132 3.398380 35 H 3.400361 2.140266 1.090673 2.178265 3.381058 36 H 3.976119 4.902500 4.897444 3.942720 2.710048 37 H 7.397381 8.639076 9.318578 8.910412 7.740236 38 H 9.147837 10.312174 10.796524 10.225638 9.084181 39 H 11.221562 12.288301 12.610916 11.944375 10.882626 40 H 10.007825 10.769271 10.618177 9.709954 8.896011 41 H 7.579038 8.414871 8.354897 7.468105 6.546231 42 H 4.047063 4.994072 5.080979 4.178228 2.941286 43 H 4.386293 5.611919 6.095626 5.467369 4.175733 21 22 23 24 25 21 C 0.000000 22 C 1.380991 0.000000 23 C 3.789720 2.423863 0.000000 24 C 3.523289 2.222213 1.406127 0.000000 25 C 4.800485 3.603181 2.553309 1.469198 0.000000 26 C 6.013709 4.724541 3.018590 2.505778 1.402002 27 C 7.213689 5.983578 4.403344 3.775165 2.421620 28 C 7.409203 6.328187 5.213393 4.260734 2.791758 29 C 6.470852 5.549887 4.968610 3.755168 2.422224 30 C 5.104705 4.165468 3.793284 2.476319 1.402933 31 C 8.789202 7.742401 6.617704 5.690515 4.221562 32 H 6.510711 7.732992 9.800475 9.936040 11.271865 33 H 4.622880 5.257943 6.614528 7.217832 8.666142 34 H 3.902735 4.656480 6.332607 6.672265 8.049632 35 H 6.077835 7.197990 9.343041 9.096437 10.164923 36 H 1.084734 2.090520 4.458210 3.863836 4.920836 37 H 4.838672 3.488481 1.082307 2.238863 2.936785 38 H 6.192561 4.836526 2.714651 2.745028 2.168160 39 H 8.148255 6.872826 5.059937 4.653350 3.406648 40 H 6.957449 6.195824 5.915262 4.625239 3.407893 41 H 4.479327 3.779588 4.067187 2.667060 2.150913 42 H 2.683603 3.844364 6.017549 5.833345 7.025809 43 H 2.807428 3.484374 5.164173 5.366630 6.685841 26 27 28 29 30 26 C 0.000000 27 C 1.386792 0.000000 28 C 2.410287 1.401785 0.000000 29 C 2.795654 2.432898 1.402670 0.000000 30 C 2.421204 2.794386 2.409397 1.385639 0.000000 31 C 3.716355 2.449725 1.429804 2.451349 3.716067 32 H 12.408161 13.654330 13.866593 12.866758 11.541231 33 H 9.510003 10.866159 11.430684 10.747932 9.376421 34 H 9.074833 10.360130 10.723391 9.879763 8.526019 35 H 11.443808 12.490883 12.393395 11.228856 10.059096 36 H 6.242333 7.315929 7.307131 6.222102 4.923260 37 H 2.882033 4.213725 5.257455 5.297928 4.309673 38 H 1.084873 2.131388 3.386744 3.880394 3.411793 39 H 2.149967 1.084826 2.159196 3.414578 3.879183 40 H 3.880632 3.414428 2.159858 1.085005 2.149929 41 H 3.400240 3.878911 3.396885 2.147367 1.084601 42 H 8.194684 9.349908 9.488571 8.505593 7.222480 43 H 7.651075 8.912193 9.309080 8.541123 7.218645 31 32 33 34 35 31 C 0.000000 32 H 15.222840 0.000000 33 H 12.851155 4.165215 0.000000 34 H 12.113588 4.939340 3.522832 0.000000 35 H 13.615903 5.502708 6.990220 4.269249 0.000000 36 H 8.624481 6.675649 5.406520 4.531835 5.891695 37 H 6.588704 10.656677 7.236253 7.090068 10.282751 38 H 4.579060 12.411171 9.229355 8.998357 11.725160 39 H 2.671544 14.540958 11.581002 11.185469 13.476575 40 H 2.673432 13.209328 11.385235 10.387415 11.340180 41 H 4.595658 10.793669 8.953688 7.953013 9.163273 42 H 10.812308 4.593900 3.830973 4.508135 6.114676 43 H 10.685844 5.155818 2.775898 4.419667 7.172672 36 37 38 39 40 36 H 0.000000 37 H 5.537980 0.000000 38 H 6.592381 2.217553 0.000000 39 H 8.315424 4.660012 2.455870 0.000000 40 H 6.552649 6.323137 4.965330 4.308358 0.000000 41 H 4.121771 4.793391 4.305538 4.963726 2.482531 42 H 2.687698 6.989102 8.339835 10.265461 8.872181 43 H 3.385757 5.985341 7.572171 9.711946 9.104238 41 42 43 41 H 0.000000 42 H 6.522616 0.000000 43 H 6.748152 1.784386 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400617 0.0577816 0.0549544 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1606151886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1158499986 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.000273 -0.000162 0.000087 Rot= 1.000000 0.000003 -0.000000 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3371 2685. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 4.14D-15 for 3020 2904. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 7 cycles NFock= 7 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 -0.000002307 0.000000398 -0.000007012 2 9 -0.000002443 0.000001530 -0.000000189 3 9 0.000004431 0.000006599 0.000002939 4 8 0.000001266 0.000006036 -0.000001680 5 1 -0.000000067 -0.000000647 0.000001012 6 7 -0.000002072 0.000001910 0.000007576 7 7 -0.000004672 -0.000001537 0.000000088 8 7 0.000000725 0.000002851 0.000007907 9 7 -0.000002805 -0.000001543 0.000005944 10 7 -0.000002703 -0.000001279 -0.000000112 11 6 0.000004473 -0.000001633 -0.000004178 12 6 -0.000001516 -0.000002637 -0.000007908 13 6 0.000007367 0.000002058 -0.000004652 14 6 0.000004081 -0.000015874 0.000000422 15 6 -0.000002942 0.000017274 -0.000004803 16 6 -0.000004455 -0.000006293 -0.000001431 17 6 0.000004270 -0.000001381 0.000005223 18 6 -0.000000841 0.000004626 -0.000001720 19 6 0.000002786 0.000001430 -0.000000887 20 6 -0.000008527 -0.000010622 -0.000001487 21 6 -0.000000652 0.000007283 0.000007056 22 6 0.000001306 -0.000004797 -0.000001435 23 6 0.000001153 -0.000001545 0.000010032 24 6 0.000000950 0.000003645 -0.000012967 25 6 -0.000000398 -0.000004108 0.000001845 26 6 -0.000000864 0.000001117 0.000003935 27 6 0.000001215 -0.000005042 -0.000003799 28 6 -0.000004000 0.000002417 0.000003488 29 6 0.000001425 -0.000002512 -0.000003477 30 6 -0.000001082 0.000005079 0.000003694 31 6 0.000006965 -0.000000628 -0.000001299 32 1 0.000000001 0.000000988 0.000000742 33 1 -0.000000230 -0.000000286 -0.000001495 34 1 0.000001900 0.000001801 -0.000001153 35 1 0.000002252 0.000001075 0.000000380 36 1 0.000000694 -0.000001745 -0.000000290 37 1 -0.000000291 0.000000767 -0.000001129 38 1 -0.000000503 -0.000000504 -0.000000186 39 1 -0.000000436 -0.000000594 0.000000003 40 1 0.000000152 -0.000000038 0.000000475 41 1 0.000000516 -0.000001089 0.000000236 42 1 -0.000001896 -0.000001245 0.000000761 43 1 -0.000002227 -0.000001304 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017274 RMS 0.000004127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010443 RMS 0.000001898 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 24 25 DE= -1.83D-08 DEPred=-1.82D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.11D-03 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00308 0.00534 0.00683 0.01120 Eigenvalues --- 0.01304 0.01450 0.01563 0.01586 0.01794 Eigenvalues --- 0.01823 0.01850 0.01994 0.02018 0.02062 Eigenvalues --- 0.02067 0.02121 0.02125 0.02128 0.02165 Eigenvalues --- 0.02166 0.02183 0.02195 0.02200 0.02238 Eigenvalues --- 0.02255 0.02304 0.02401 0.02446 0.02490 Eigenvalues --- 0.02541 0.03409 0.04437 0.04988 0.05479 Eigenvalues --- 0.05566 0.06344 0.06471 0.07118 0.07291 Eigenvalues --- 0.07985 0.08446 0.09245 0.11979 0.12815 Eigenvalues --- 0.15466 0.15797 0.15856 0.15933 0.15983 Eigenvalues --- 0.16001 0.16005 0.16009 0.16033 0.16078 Eigenvalues --- 0.16148 0.16602 0.19505 0.21399 0.22045 Eigenvalues --- 0.22964 0.23134 0.23222 0.23714 0.23886 Eigenvalues --- 0.24033 0.24305 0.24677 0.24917 0.25009 Eigenvalues --- 0.25140 0.25241 0.25646 0.25901 0.26200 Eigenvalues --- 0.27325 0.29252 0.32879 0.34001 0.34253 Eigenvalues --- 0.34436 0.34911 0.35040 0.35261 0.35294 Eigenvalues --- 0.35312 0.35384 0.35419 0.35580 0.35737 Eigenvalues --- 0.35914 0.36067 0.36396 0.38674 0.40511 Eigenvalues --- 0.40726 0.41113 0.41533 0.41647 0.42346 Eigenvalues --- 0.43553 0.44142 0.44624 0.45371 0.45852 Eigenvalues --- 0.46437 0.46544 0.46817 0.47562 0.48666 Eigenvalues --- 0.48825 0.51425 0.51691 0.52269 0.53635 Eigenvalues --- 0.54014 0.54563 0.55761 0.56375 0.57776 Eigenvalues --- 0.59981 0.66557 1.26437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.78841419D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94715 0.05906 -0.00621 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35889 -0.00000 0.00000 -0.00001 -0.00001 3.35888 R2 3.18196 0.00001 -0.00000 0.00002 0.00002 3.18198 R3 2.55214 0.00000 0.00000 0.00000 0.00000 2.55214 R4 2.60017 0.00001 0.00000 0.00001 0.00001 2.60018 R5 1.82756 -0.00000 -0.00000 0.00001 0.00000 1.82757 R6 2.66600 -0.00001 0.00000 -0.00003 -0.00002 2.66598 R7 2.56889 -0.00000 0.00000 -0.00001 -0.00000 2.56889 R8 2.49558 -0.00001 0.00000 -0.00001 -0.00001 2.49557 R9 2.55401 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49498 0.00000 -0.00000 0.00000 0.00000 2.49499 R11 2.54394 0.00000 -0.00000 0.00001 0.00001 2.54395 R12 2.71906 -0.00000 0.00000 -0.00001 -0.00001 2.71905 R13 2.53760 0.00000 -0.00000 0.00000 0.00000 2.53760 R14 2.52657 -0.00001 0.00000 -0.00001 -0.00001 2.52656 R15 2.19763 0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92914 0.00000 -0.00000 0.00001 0.00001 2.92914 R19 2.05535 -0.00000 -0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 -0.00000 -0.00000 -0.00000 2.06438 R21 2.94838 0.00001 -0.00000 0.00005 0.00004 2.94842 R22 2.79020 0.00001 0.00000 0.00001 0.00001 2.79021 R23 2.64006 0.00000 -0.00000 0.00001 0.00001 2.64007 R24 2.63684 -0.00000 0.00000 -0.00002 -0.00001 2.63683 R25 2.62394 -0.00000 -0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R27 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R28 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 -0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 -0.00000 0.00001 0.00000 2.58859 R31 2.60970 0.00000 0.00000 0.00000 0.00000 2.60970 R32 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R33 2.65719 -0.00000 -0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R35 2.77638 0.00000 -0.00000 0.00001 0.00001 2.77639 R36 2.64940 0.00000 -0.00000 0.00000 0.00000 2.64940 R37 2.65116 0.00000 -0.00000 0.00001 0.00001 2.65117 R38 2.62066 -0.00000 0.00000 -0.00001 -0.00001 2.62065 R39 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R40 2.64899 0.00000 -0.00000 0.00001 0.00001 2.64900 R41 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.65066 0.00000 0.00000 -0.00000 0.00000 2.65066 R43 2.70194 -0.00000 -0.00000 -0.00000 -0.00000 2.70193 R44 2.61848 -0.00000 0.00000 -0.00001 -0.00001 2.61847 R45 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05037 R46 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 -0.00000 -0.00000 0.00000 0.00000 1.55084 A2 1.90290 0.00000 -0.00000 0.00001 0.00001 1.90291 A3 1.78722 0.00000 0.00000 0.00001 0.00001 1.78723 A4 1.78474 0.00000 0.00000 0.00001 0.00001 1.78475 A5 1.91696 -0.00000 -0.00000 -0.00001 -0.00001 1.91695 A6 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A7 2.24792 0.00000 0.00000 0.00001 0.00001 2.24793 A8 1.95546 -0.00000 0.00000 -0.00000 -0.00000 1.95546 A9 2.01094 -0.00000 -0.00000 -0.00001 -0.00001 2.01094 A10 2.15095 0.00000 0.00000 0.00001 0.00001 2.15096 A11 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12125 A12 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A13 2.21986 -0.00000 0.00000 -0.00001 -0.00001 2.21985 A14 2.13852 0.00000 -0.00000 0.00001 0.00001 2.13853 A15 1.92933 0.00000 -0.00000 0.00001 0.00000 1.92933 A16 1.88104 0.00000 -0.00000 0.00002 0.00002 1.88106 A17 1.91698 0.00000 0.00000 -0.00001 -0.00000 1.91698 A18 1.92905 -0.00000 0.00000 -0.00002 -0.00001 1.92903 A19 1.89005 -0.00000 -0.00000 -0.00001 -0.00002 1.89003 A20 1.91759 0.00000 -0.00000 0.00001 0.00001 1.91760 A21 1.82799 -0.00000 -0.00000 0.00000 -0.00000 1.82799 A22 1.95608 0.00000 0.00000 0.00000 0.00000 1.95608 A23 1.95945 0.00000 -0.00000 0.00002 0.00002 1.95947 A24 1.90627 0.00000 0.00000 -0.00001 -0.00001 1.90627 A25 1.93865 0.00000 0.00000 -0.00001 -0.00000 1.93864 A26 1.87571 -0.00000 -0.00000 -0.00000 -0.00001 1.87570 A27 2.08507 -0.00001 0.00000 -0.00003 -0.00003 2.08504 A28 2.12780 0.00001 -0.00000 0.00002 0.00001 2.12782 A29 2.06564 0.00000 -0.00000 0.00001 0.00001 2.06565 A30 2.07211 -0.00000 0.00000 -0.00002 -0.00001 2.07210 A31 2.13396 0.00000 -0.00000 0.00000 0.00000 2.13396 A32 2.07547 0.00000 0.00000 0.00001 0.00001 2.07548 A33 2.06526 0.00000 0.00000 0.00000 0.00000 2.06526 A34 2.09054 -0.00000 0.00000 -0.00002 -0.00001 2.09052 A35 2.12660 0.00000 -0.00000 0.00001 0.00001 2.12661 A36 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A37 2.06168 0.00000 -0.00000 0.00001 0.00001 2.06168 A38 2.14283 -0.00000 0.00000 -0.00001 -0.00000 2.14282 A39 2.07569 -0.00000 -0.00000 0.00000 -0.00000 2.07569 A40 2.04779 0.00000 -0.00000 0.00001 0.00001 2.04780 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-0.00000 -0.00002 -0.00002 3.13509 D77 -3.12243 -0.00000 0.00000 -0.00001 -0.00001 -3.12243 D78 0.00708 0.00000 0.00000 0.00000 0.00001 0.00709 D79 -3.01341 0.00000 0.00002 0.00002 0.00004 -3.01336 D80 0.12555 0.00000 0.00002 0.00002 0.00004 0.12559 D81 0.14093 -0.00000 0.00002 0.00001 0.00003 0.14096 D82 -3.00330 -0.00000 0.00002 0.00000 0.00003 -3.00328 D83 -3.14069 -0.00000 -0.00000 -0.00001 -0.00001 -3.14070 D84 0.01127 -0.00000 0.00000 -0.00001 -0.00001 0.01126 D85 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D86 -3.12768 -0.00000 0.00000 -0.00000 -0.00000 -3.12768 D87 3.14086 0.00000 0.00000 0.00001 0.00001 3.14087 D88 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D89 -0.00331 0.00000 -0.00000 0.00000 0.00000 -0.00331 D90 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D91 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.13001 -0.00000 -0.00000 0.00000 -0.00000 3.13001 D94 -0.00807 0.00000 -0.00000 0.00000 0.00000 -0.00807 D95 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 -0.00000 0.00001 0.00001 -3.14088 D97 3.13714 0.00000 -0.00000 0.00000 0.00000 3.13714 D98 -0.00279 0.00000 -0.00000 0.00001 0.00001 -0.00279 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 3.14145 -0.00000 -0.00000 -0.00001 -0.00001 3.14144 D101 3.14111 -0.00000 -0.00000 -0.00001 -0.00001 3.14111 D102 -0.00181 -0.00000 -0.00000 -0.00001 -0.00001 -0.00182 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 0.00000 -0.00000 0.00001 0.00001 0.00056 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-2.450270D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180779 5.337587 7.760663 2 9 0 -0.065255 7.398059 1.234023 3 9 0 2.941057 10.139632 4.857092 4 8 0 2.665756 5.910221 5.075250 5 1 0 1.717689 5.731108 5.009068 6 7 0 4.865963 6.190687 1.581560 7 7 0 4.824234 8.209431 2.603060 8 7 0 4.673126 7.214975 3.505740 9 7 0 1.849983 7.718104 8.777657 10 7 0 -0.031824 9.146395 15.999516 11 6 0 4.939227 7.543424 1.468874 12 6 0 4.689483 6.023380 2.879576 13 6 0 4.375526 7.505579 4.883167 14 6 0 2.865236 7.303766 5.167609 15 6 0 2.033311 8.086900 4.105092 16 6 0 1.298556 7.379802 3.150137 17 6 0 0.637493 8.089891 2.156769 18 6 0 0.641872 9.487244 2.121807 19 6 0 1.402780 10.181030 3.048631 20 6 0 2.095258 9.476735 3.997762 21 6 0 2.499559 7.834529 6.496018 22 6 0 2.164440 7.109587 7.622648 23 6 0 1.772700 5.494181 9.386773 24 6 0 1.638377 6.841801 9.765019 25 6 0 1.282461 7.313121 11.110284 26 6 0 1.203376 6.432874 12.198641 27 6 0 0.864441 6.900236 13.459544 28 6 0 0.600968 8.264505 13.644917 29 6 0 0.679885 9.154691 12.563795 30 6 0 1.019156 8.676842 11.308189 31 6 0 0.252033 8.750670 14.943463 32 1 0 5.089573 8.052558 0.526596 33 1 0 4.570677 5.088811 3.406866 34 1 0 1.273461 6.296797 3.125047 35 1 0 0.009669 9.985120 1.385598 36 1 0 2.496852 8.912397 6.617822 37 1 0 1.634114 4.615684 10.003556 38 1 0 1.414723 5.375980 12.075120 39 1 0 0.805784 6.217465 14.300515 40 1 0 0.474568 10.209428 12.714174 41 1 0 1.082794 9.354932 10.464091 42 1 0 4.665380 8.536140 5.075244 43 1 0 4.939754 6.833701 5.534024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203280 0.000000 3 F 5.662895 5.448005 0.000000 4 O 2.788289 4.942379 4.243972 0.000000 5 H 2.817904 4.495396 4.577643 0.967106 0.000000 6 N 6.791120 5.088756 5.479830 4.138290 4.676608 7 N 6.468092 5.141954 3.514640 4.007134 4.645599 8 N 5.276433 5.257992 3.657845 2.862740 3.632695 9 N 2.609706 7.789543 4.735512 4.200208 4.262384 10 N 9.342448 14.868678 11.574893 11.708516 11.641088 11 C 7.215356 5.012098 4.713067 4.565301 5.118181 12 C 5.530725 5.215852 4.889897 2.988187 3.667659 13 C 4.218660 5.748770 2.999436 2.346354 3.198234 14 C 3.325398 4.906095 2.853822 1.410777 1.953268 15 C 4.576425 3.622363 2.367112 2.465588 2.542941 16 C 5.119170 2.351980 3.637055 2.781180 2.519819 17 C 6.431216 1.350536 4.098730 4.169214 3.855683 18 C 7.168303 2.377579 3.632306 5.061030 4.858211 19 C 6.802019 3.632197 2.374561 4.893067 4.872811 20 C 5.594576 4.077618 1.375956 3.769147 3.898080 21 C 2.817032 5.870040 2.862603 2.397742 2.691974 22 C 1.777442 6.772687 4.175237 2.859901 2.988409 23 C 1.683831 8.571474 6.592669 4.422654 4.384457 24 C 2.564040 8.717206 6.054784 4.890530 4.884567 25 C 3.991199 9.968154 7.059923 6.348485 6.317992 26 C 4.674465 11.079885 8.405828 7.290708 7.242027 27 C 6.054079 12.270922 9.423811 8.632570 8.573531 28 C 6.759223 12.458927 9.285364 9.123880 9.068795 29 C 6.316094 11.489331 8.091741 8.399320 8.358938 30 C 5.008486 10.212740 6.888405 7.015341 6.988864 31 C 8.183020 13.779658 10.530667 10.548736 10.486091 32 H 8.256141 5.244146 5.265472 5.581644 6.070527 33 H 4.972831 5.616559 5.501782 2.662131 3.334537 34 H 4.819983 2.565329 4.533016 2.427183 2.016650 35 H 8.182587 2.592580 4.546227 6.105173 5.843243 36 H 3.766332 6.151659 2.191710 3.379515 3.649080 37 H 2.418792 9.355970 7.662127 5.198876 5.118209 38 H 4.382106 11.126928 8.781913 7.130825 7.081454 39 H 6.740509 13.148601 10.446100 9.415912 9.348748 40 H 7.154248 11.831698 8.235422 9.035355 8.998297 41 H 4.965194 9.504816 5.958803 6.588733 6.579701 42 H 4.859574 6.199122 2.364755 3.300598 4.069579 43 H 3.848145 6.622584 3.922015 2.496869 3.445721 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188338 1.351521 0.000000 9 N 7.950658 6.871188 6.001365 0.000000 10 N 15.511350 14.280205 13.489306 7.598451 0.000000 11 C 1.359398 1.320290 2.080267 7.936766 15.440868 12 C 1.320599 2.207587 1.346198 6.761820 14.289044 13 C 3.587489 2.428093 1.438861 4.646567 12.070221 14 C 4.254598 3.351837 2.457266 3.772912 11.363030 15 C 4.241197 3.171808 2.843959 4.690681 12.118772 16 C 4.074410 3.663056 3.397255 5.664583 13.038301 17 C 4.670953 4.212157 4.344138 6.741255 13.899131 18 C 5.385360 4.399609 4.830061 6.992119 13.898231 19 C 5.483500 3.973925 4.438648 6.252019 13.071113 20 C 4.930816 3.316408 3.464542 5.099053 12.193264 21 C 5.696840 4.549703 3.748334 2.375159 9.921964 22 C 6.681119 5.786227 4.822192 1.342841 8.896296 23 C 8.424652 7.918536 6.779392 2.307125 7.766810 24 C 8.821012 7.956994 6.966170 1.336999 6.853443 25 C 10.241969 9.258531 8.326784 2.434592 5.384499 26 C 11.233682 10.408745 9.392411 3.711206 4.830690 27 C 12.553970 11.630014 10.662240 4.853892 3.507132 28 C 12.962079 11.822082 10.976652 5.054583 2.592738 29 C 12.120976 10.829838 10.087459 4.215181 3.508672 30 C 10.751103 9.511907 8.738808 2.830732 4.830485 31 C 14.366013 13.171314 12.358233 6.452658 1.162936 32 H 2.151630 2.099217 3.122543 8.870559 16.335129 33 H 2.152457 3.232440 2.130926 6.569684 14.007920 34 H 3.911481 4.066771 3.541991 5.857004 13.250506 35 H 6.166013 5.274023 5.823791 7.947871 14.638025 36 H 6.195509 4.693526 4.159623 2.551404 9.719318 37 H 9.157265 8.823788 7.629778 3.342819 7.697677 38 H 11.076534 10.458161 9.350581 4.067955 5.631112 39 H 13.351314 12.527822 11.509931 5.817579 3.488097 40 H 12.624172 11.187234 10.554141 4.857430 3.489978 41 H 10.159930 8.781023 8.117176 2.472214 5.650380 42 H 4.212744 2.498733 2.051555 4.722659 11.906967 43 H 4.005107 3.239835 2.080960 4.566181 11.814892 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460721 2.511944 0.000000 14 C 4.247295 3.194113 1.550036 0.000000 15 C 3.960980 3.579840 2.535608 1.560237 0.000000 16 C 4.013465 3.662167 3.533689 2.555476 1.397065 17 C 4.390529 4.605598 4.663428 3.827008 2.396722 18 C 4.761515 5.381052 5.048988 4.357503 2.798300 19 C 4.686049 5.302551 4.400089 3.861022 2.428798 20 C 4.268621 4.461615 3.141500 2.585189 1.395350 21 C 5.595436 4.599422 2.495747 1.476516 2.449001 22 C 6.764362 5.482009 3.542664 2.560476 3.653154 23 C 8.770371 7.150615 5.576997 4.719066 5.889505 24 C 8.956221 7.575512 5.636050 4.780667 5.808702 25 C 10.314153 9.000877 6.955651 6.149850 7.087681 26 C 11.415683 9.958193 8.045458 7.277063 8.302418 27 C 12.680448 11.284306 9.287002 8.539451 9.501590 28 C 12.945905 11.731631 9.570346 8.826929 9.648389 29 C 11.993141 10.939199 8.681554 7.931283 8.632589 30 C 10.651935 9.568369 7.342887 6.557445 7.298024 31 C 14.317534 13.140261 10.943628 10.222020 11.003810 32 H 1.081531 3.132754 4.448456 5.200708 4.706118 33 H 3.149090 1.079615 2.838718 3.303751 3.989271 34 H 4.211274 3.435726 3.764963 2.778452 2.177688 35 H 5.501760 6.310944 6.118972 5.444955 3.885102 36 H 5.860968 5.208506 2.918490 2.196934 2.685168 37 H 9.609174 7.878323 6.487312 5.668142 6.855696 38 H 11.384744 9.782699 8.063853 7.316697 8.441154 39 H 13.546015 12.064768 10.153262 9.425039 10.437828 40 H 12.389412 11.489466 9.157125 8.432604 9.002838 41 H 9.953269 9.035060 6.738613 5.952907 6.553492 42 H 3.750517 3.336990 1.087642 2.183528 2.840916 43 H 4.126639 2.786638 1.092423 2.158436 3.472717 16 17 18 19 20 16 C 0.000000 17 C 1.388529 0.000000 18 C 2.435161 1.397797 0.000000 19 C 2.805004 2.398738 1.385396 0.000000 20 C 2.397985 2.727210 2.373110 1.369820 0.000000 21 C 3.583867 4.728803 5.031519 4.312014 3.016883 22 C 4.563564 5.759201 6.183099 5.561971 4.329893 23 C 6.532687 7.765267 8.366782 7.891479 6.708667 24 C 6.645418 7.774636 8.149238 7.504387 6.357112 25 C 7.960442 9.010260 9.269837 8.557431 7.478625 26 C 9.098415 10.193387 10.544527 9.889951 8.792893 27 C 10.329681 11.367476 11.631269 10.928886 9.883247 28 C 10.555080 11.489533 11.587873 10.798021 9.837174 29 C 9.599476 10.461443 10.447351 9.597619 8.688148 30 C 8.265240 9.178163 9.229773 8.404169 7.432373 31 C 11.918768 12.809557 12.848711 12.035663 11.123534 32 H 4.659117 4.741294 4.938124 4.948079 4.800333 33 H 4.002665 5.102858 6.035984 6.007878 5.072547 34 H 1.083586 2.134761 3.403579 3.887136 3.398381 35 H 3.400370 2.140271 1.090672 2.178260 3.381056 36 H 3.976128 4.902522 4.897504 3.942784 2.710068 37 H 7.397452 8.639180 9.318723 8.910532 7.740286 38 H 9.147902 10.312278 10.796676 10.225759 9.084218 39 H 11.221620 12.288404 12.611076 11.944503 10.882660 40 H 10.007824 10.769298 10.618275 9.710052 8.896028 41 H 7.579024 8.414881 8.354975 7.468191 6.546245 42 H 4.047055 4.994047 5.080945 4.178203 2.941294 43 H 4.386281 5.611890 6.095597 5.467355 4.175750 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789725 2.423868 0.000000 24 C 3.523281 2.222207 1.406126 0.000000 25 C 4.800484 3.603182 2.553305 1.469203 0.000000 26 C 6.013704 4.724543 3.018588 2.505787 1.402003 27 C 7.213682 5.983577 4.403339 3.775171 2.421619 28 C 7.409202 6.328191 5.213390 4.260741 2.791761 29 C 6.470854 5.549891 4.968605 3.755172 2.422224 30 C 5.104711 4.165475 3.793283 2.476325 1.402936 31 C 8.789199 7.742402 6.617700 5.690520 4.221563 32 H 6.510738 7.733017 9.800494 9.936052 11.271882 33 H 4.622917 5.257977 6.614551 7.217857 8.666174 34 H 3.902740 4.656488 6.332665 6.672287 8.049658 35 H 6.077909 7.198092 9.343212 9.096584 10.165092 36 H 1.084732 2.090526 4.458216 3.863832 4.920838 37 H 4.838676 3.488484 1.082305 2.238864 2.936779 38 H 6.192553 4.836525 2.714650 2.745035 2.168160 39 H 8.148248 6.872826 5.059933 4.653357 3.406649 40 H 6.957456 6.195831 5.915259 4.625244 3.407895 41 H 4.479336 3.779594 4.067183 2.667059 2.150912 42 H 2.683587 3.844350 6.017508 5.833312 7.025783 43 H 2.807427 3.484369 5.164128 5.366607 6.685829 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410287 1.401788 0.000000 29 C 2.795651 2.432898 1.402670 0.000000 30 C 2.421205 2.794386 2.409398 1.385637 0.000000 31 C 3.716353 2.449727 1.429802 2.451349 3.716066 32 H 12.408164 13.654330 13.866608 12.866786 11.541264 33 H 9.510023 10.866176 11.430717 10.747976 9.376469 34 H 9.074885 10.360177 10.723422 9.879769 8.526025 35 H 11.444007 12.491090 12.393589 11.229020 10.059248 36 H 6.242328 7.315923 7.307133 6.222111 4.923273 37 H 2.882033 4.213720 5.257451 5.297920 4.309668 38 H 1.084873 2.131385 3.386745 3.880392 3.411795 39 H 2.149966 1.084826 2.159197 3.414577 3.879184 40 H 3.880631 3.414429 2.159857 1.085007 2.149927 41 H 3.400240 3.878911 3.396887 2.147368 1.084600 42 H 8.194632 9.349857 9.488547 8.505597 7.222490 43 H 7.651034 8.912154 9.309074 8.541145 7.218674 31 32 33 34 35 31 C 0.000000 32 H 15.222851 0.000000 33 H 12.851185 4.165214 0.000000 34 H 12.113619 4.939368 3.522824 0.000000 35 H 13.616105 5.502554 6.990148 4.269260 0.000000 36 H 8.624481 6.675669 5.406552 4.531835 5.891772 37 H 6.588698 10.656691 7.236267 7.090140 10.282940 38 H 4.579059 12.411164 9.229362 8.998425 11.725367 39 H 2.671544 14.540951 11.581013 11.185530 13.476798 40 H 2.673430 13.209368 11.385289 10.387409 11.340330 41 H 4.595658 10.793714 8.953744 7.952993 9.163393 42 H 10.812281 4.593907 3.830996 4.508108 6.114628 43 H 10.685834 5.155811 2.775907 4.419631 7.172630 36 37 38 39 40 36 H 0.000000 37 H 5.537983 0.000000 38 H 6.592370 2.217557 0.000000 39 H 8.315415 4.660009 2.455868 0.000000 40 H 6.552665 6.323129 4.965330 4.308357 0.000000 41 H 4.121794 4.793382 4.305537 4.963726 2.482534 42 H 2.687682 6.989050 8.339763 10.265397 8.872207 43 H 3.385760 5.985280 7.572102 9.711891 9.104283 41 42 43 41 H 0.000000 42 H 6.522655 0.000000 43 H 6.748208 1.784393 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400631 0.0577813 0.0549540 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1564387014 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1116735834 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000074 0.000043 -0.000025 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2909 1256. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3264 2763. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 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 -0.000000510 -0.000000895 -0.000001522 2 9 -0.000000602 0.000000791 -0.000000534 3 9 0.000001839 0.000002983 0.000003368 4 8 -0.000002345 0.000000576 -0.000000794 5 1 0.000001356 0.000000146 -0.000000555 6 7 -0.000002219 -0.000000479 0.000002366 7 7 -0.000000008 0.000000454 0.000000073 8 7 -0.000001682 0.000001048 0.000001119 9 7 -0.000000727 0.000000555 0.000001250 10 7 -0.000000302 -0.000000470 0.000001169 11 6 0.000001146 0.000000495 0.000000044 12 6 0.000001254 -0.000001407 -0.000002894 13 6 0.000001506 0.000000717 -0.000001961 14 6 0.000001806 -0.000002949 0.000001195 15 6 -0.000000765 0.000005029 -0.000000975 16 6 -0.000001041 -0.000000457 -0.000000311 17 6 0.000000876 -0.000001353 0.000001463 18 6 -0.000000715 0.000004245 0.000000591 19 6 0.000001794 0.000000109 0.000001528 20 6 -0.000001524 -0.000003808 -0.000004473 21 6 -0.000000405 0.000002080 0.000001483 22 6 0.000000313 -0.000001245 -0.000000956 23 6 -0.000000322 0.000000057 0.000002125 24 6 0.000000431 0.000000133 -0.000003402 25 6 -0.000000254 -0.000001585 0.000001205 26 6 -0.000000153 -0.000000754 -0.000000007 27 6 0.000000101 -0.000001885 -0.000000011 28 6 -0.000000790 0.000000468 0.000001783 29 6 0.000000522 -0.000000203 -0.000000798 30 6 0.000000103 0.000000768 0.000000961 31 6 0.000001710 -0.000001674 -0.000002154 32 1 -0.000000053 0.000000550 0.000000458 33 1 -0.000000393 0.000000252 -0.000000393 34 1 0.000000218 0.000000867 0.000000391 35 1 0.000001110 0.000000619 0.000000124 36 1 0.000000325 -0.000000449 -0.000000148 37 1 -0.000000627 -0.000000349 -0.000000532 38 1 -0.000000508 -0.000000086 -0.000000182 39 1 -0.000000229 -0.000000547 -0.000000411 40 1 0.000000548 -0.000000627 0.000000287 41 1 0.000000335 -0.000000496 0.000000237 42 1 -0.000000065 -0.000000855 -0.000000173 43 1 -0.000001052 -0.000000367 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005029 RMS 0.000001376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004101 RMS 0.000000660 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 24 25 26 DE= -2.71D-09 DEPred=-2.45D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.95D-04 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00329 0.00534 0.00680 0.01156 Eigenvalues --- 0.01301 0.01461 0.01531 0.01565 0.01794 Eigenvalues --- 0.01822 0.01846 0.01930 0.02017 0.02062 Eigenvalues --- 0.02068 0.02123 0.02126 0.02130 0.02165 Eigenvalues --- 0.02167 0.02186 0.02195 0.02200 0.02243 Eigenvalues --- 0.02273 0.02311 0.02403 0.02445 0.02488 Eigenvalues --- 0.02539 0.03467 0.04462 0.05207 0.05464 Eigenvalues --- 0.05587 0.06374 0.06552 0.07049 0.07390 Eigenvalues --- 0.07973 0.08446 0.09169 0.11976 0.12896 Eigenvalues --- 0.15519 0.15773 0.15864 0.15885 0.15980 Eigenvalues --- 0.16001 0.16005 0.16010 0.16033 0.16095 Eigenvalues --- 0.16124 0.16599 0.19426 0.20996 0.22047 Eigenvalues --- 0.22889 0.23046 0.23206 0.23715 0.23943 Eigenvalues --- 0.24040 0.24399 0.24722 0.24862 0.25017 Eigenvalues --- 0.25115 0.25421 0.25706 0.25900 0.26196 Eigenvalues --- 0.27153 0.29248 0.32946 0.33972 0.34137 Eigenvalues --- 0.34408 0.34910 0.34988 0.35262 0.35288 Eigenvalues --- 0.35311 0.35385 0.35419 0.35576 0.35743 Eigenvalues --- 0.35895 0.36066 0.36350 0.37610 0.40406 Eigenvalues --- 0.40766 0.41016 0.41474 0.41646 0.42346 Eigenvalues --- 0.43584 0.44383 0.44631 0.45350 0.45843 Eigenvalues --- 0.46440 0.46529 0.46687 0.47276 0.48428 Eigenvalues --- 0.48899 0.51418 0.51776 0.52275 0.53548 Eigenvalues --- 0.54090 0.54308 0.54946 0.56403 0.58142 Eigenvalues --- 0.59974 0.66063 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.18820009D-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: 1.09909 0.08002 -0.17912 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 -0.00002 0.00002 0.00000 3.35888 R2 3.18198 0.00000 0.00001 -0.00000 0.00000 3.18198 R3 2.55214 0.00000 0.00000 0.00000 0.00000 2.55214 R4 2.60018 0.00000 -0.00001 0.00002 0.00001 2.60019 R5 1.82757 -0.00000 0.00001 -0.00001 -0.00000 1.82756 R6 2.66598 -0.00000 -0.00002 0.00002 -0.00000 2.66598 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49557 -0.00000 -0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 -0.00000 -0.00000 0.00000 -0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 0.00000 0.00001 -0.00000 0.00000 2.54395 R12 2.71905 -0.00000 -0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 0.00000 0.00000 -0.00000 0.00000 2.53760 R14 2.52656 -0.00000 -0.00001 0.00000 -0.00000 2.52656 R15 2.19763 0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 -0.00000 0.00001 -0.00001 -0.00000 2.92914 R19 2.05534 -0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R21 2.94842 0.00000 0.00002 -0.00001 0.00001 2.94843 R22 2.79021 0.00000 -0.00000 0.00001 0.00000 2.79021 R23 2.64007 -0.00000 0.00000 -0.00000 0.00000 2.64007 R24 2.63683 -0.00000 -0.00000 -0.00000 -0.00001 2.63682 R25 2.62394 -0.00000 0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R27 2.64145 0.00000 -0.00001 0.00001 0.00000 2.64146 R28 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R29 2.06107 -0.00000 0.00000 -0.00000 -0.00000 2.06107 R30 2.58859 -0.00000 0.00001 -0.00001 -0.00000 2.58858 R31 2.60970 0.00000 -0.00000 0.00000 0.00000 2.60970 R32 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R33 2.65719 -0.00000 0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 -0.00000 -0.00000 0.00000 -0.00000 2.04526 R35 2.77639 0.00000 0.00000 0.00000 0.00000 2.77640 R36 2.64940 0.00000 0.00000 -0.00000 0.00000 2.64940 R37 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R38 2.62065 -0.00000 -0.00000 0.00000 -0.00000 2.62065 R39 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R40 2.64900 0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R42 2.65066 0.00000 -0.00000 0.00000 0.00000 2.65066 R43 2.70193 -0.00000 0.00000 -0.00001 -0.00000 2.70193 R44 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R45 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90291 0.00000 0.00000 0.00001 0.00001 1.90291 A3 1.78723 0.00000 -0.00000 0.00000 0.00000 1.78723 A4 1.78475 -0.00000 -0.00001 0.00000 -0.00000 1.78475 A5 1.91695 0.00000 0.00000 -0.00000 0.00000 1.91695 A6 2.11052 -0.00000 -0.00000 0.00000 -0.00000 2.11052 A7 2.24793 0.00000 -0.00000 0.00001 0.00000 2.24793 A8 1.95546 -0.00000 -0.00000 0.00000 -0.00000 1.95546 A9 2.01094 0.00000 0.00001 -0.00001 0.00000 2.01094 A10 2.15096 0.00000 -0.00000 0.00000 0.00000 2.15096 A11 2.12125 -0.00000 -0.00000 0.00000 -0.00000 2.12125 A12 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 0.00000 -0.00001 0.00001 -0.00000 2.21985 A14 2.13853 0.00000 0.00001 -0.00001 0.00000 2.13853 A15 1.92933 -0.00000 0.00000 -0.00001 -0.00000 1.92933 A16 1.88106 0.00000 0.00001 -0.00001 0.00000 1.88106 A17 1.91698 0.00000 -0.00001 0.00001 0.00000 1.91698 A18 1.92903 0.00000 -0.00001 0.00001 0.00000 1.92903 A19 1.89003 -0.00000 0.00000 -0.00001 -0.00001 1.89002 A20 1.91760 0.00000 0.00001 -0.00000 0.00000 1.91761 A21 1.82799 -0.00000 0.00001 -0.00001 -0.00000 1.82799 A22 1.95608 -0.00000 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0.00000 0.00000 0.00000 3.13509 D77 -3.12243 0.00000 -0.00001 -0.00000 -0.00001 -3.12244 D78 0.00709 0.00000 -0.00001 0.00001 -0.00000 0.00708 D79 -3.01336 -0.00000 -0.00003 -0.00010 -0.00013 -3.01349 D80 0.12559 -0.00000 -0.00003 -0.00010 -0.00013 0.12546 D81 0.14096 -0.00000 -0.00003 -0.00011 -0.00014 0.14082 D82 -3.00328 -0.00000 -0.00003 -0.00011 -0.00014 -3.00342 D83 -3.14070 -0.00000 0.00000 -0.00001 -0.00000 -3.14070 D84 0.01126 -0.00000 0.00000 -0.00001 -0.00001 0.01125 D85 0.00354 0.00000 -0.00000 -0.00000 -0.00000 0.00353 D86 -3.12768 0.00000 -0.00000 -0.00001 -0.00001 -3.12769 D87 3.14087 0.00000 -0.00000 0.00001 0.00000 3.14087 D88 0.00100 0.00000 -0.00001 0.00001 0.00000 0.00100 D89 -0.00331 -0.00000 0.00000 0.00000 0.00000 -0.00330 D90 3.14001 0.00000 -0.00000 0.00000 0.00000 3.14001 D91 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00143 D92 -3.13951 -0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D93 3.13001 0.00000 0.00000 0.00001 0.00001 3.13002 D94 -0.00807 0.00000 0.00000 0.00001 0.00001 -0.00806 D95 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00094 D96 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14087 D97 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13715 D98 -0.00279 0.00000 -0.00000 0.00001 0.00001 -0.00278 D99 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D101 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D102 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.13929 0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000482 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-3.061495D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180837 5.337596 7.760666 2 9 0 -0.065315 7.397993 1.234092 3 9 0 2.941034 10.139653 4.857074 4 8 0 2.665809 5.910231 5.075253 5 1 0 1.717746 5.731093 5.009086 6 7 0 4.865962 6.190701 1.581557 7 7 0 4.824209 8.209456 2.603036 8 7 0 4.673127 7.215006 3.505726 9 7 0 1.849984 7.718108 8.777655 10 7 0 -0.031859 9.146387 15.999506 11 6 0 4.939205 7.543438 1.468857 12 6 0 4.689503 6.023403 2.879574 13 6 0 4.375544 7.505620 4.883152 14 6 0 2.865262 7.303779 5.167613 15 6 0 2.033308 8.086898 4.105102 16 6 0 1.298533 7.379775 3.150181 17 6 0 0.637454 8.089844 2.156809 18 6 0 0.641841 9.487197 2.121808 19 6 0 1.402766 10.181004 3.048603 20 6 0 2.095252 9.476729 3.997742 21 6 0 2.499580 7.834543 6.496023 22 6 0 2.164464 7.109595 7.622650 23 6 0 1.772749 5.494185 9.386777 24 6 0 1.638390 6.841803 9.765015 25 6 0 1.282461 7.313117 11.110281 26 6 0 1.203237 6.432848 12.198611 27 6 0 0.864295 6.900210 13.459512 28 6 0 0.600953 8.264501 13.644912 29 6 0 0.680007 9.154708 12.563817 30 6 0 1.019283 8.676860 11.308214 31 6 0 0.252015 8.750665 14.943456 32 1 0 5.089530 8.052568 0.526574 33 1 0 4.570721 5.088836 3.406874 34 1 0 1.273445 6.296770 3.125115 35 1 0 0.009641 9.985056 1.385586 36 1 0 2.496858 8.912411 6.617821 37 1 0 1.634189 4.615685 10.003562 38 1 0 1.414472 5.375934 12.075070 39 1 0 0.805529 6.217421 14.300460 40 1 0 0.474790 10.209462 12.714216 41 1 0 1.083026 9.354966 10.464137 42 1 0 4.665379 8.536188 5.075215 43 1 0 4.939787 6.833756 5.534009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203236 0.000000 3 F 5.662906 5.448012 0.000000 4 O 2.788288 4.942367 4.243979 0.000000 5 H 2.817887 4.495380 4.577657 0.967105 0.000000 6 N 6.791103 5.088790 5.479834 4.138267 4.676587 7 N 6.468087 5.141977 3.514640 4.007117 4.645587 8 N 5.276428 5.258008 3.657847 2.862722 3.632681 9 N 2.609707 7.789492 4.735529 4.200211 4.262374 10 N 9.342451 14.868606 11.574907 11.708518 11.641077 11 C 7.215345 5.012135 4.713070 4.565281 5.118165 12 C 5.530714 5.215880 4.889904 2.988169 3.667644 13 C 4.218668 5.748778 2.999438 2.346351 3.198233 14 C 3.325393 4.906093 2.853833 1.410775 1.953270 15 C 4.576416 3.622362 2.367115 2.465589 2.542948 16 C 5.119134 2.351980 3.637062 2.781170 2.519806 17 C 6.431183 1.350536 4.098735 4.169203 3.855674 18 C 7.168293 2.377580 3.632308 5.061024 4.858216 19 C 6.802025 3.632198 2.374562 4.893065 4.872824 20 C 5.594582 4.077617 1.375960 3.769147 3.898091 21 C 2.817032 5.870024 2.862615 2.397748 2.691978 22 C 1.777442 6.772648 4.175251 2.859904 2.988401 23 C 1.683833 8.571420 6.592684 4.422656 4.384442 24 C 2.564040 8.717145 6.054799 4.890530 4.884551 25 C 3.991201 9.968090 7.059942 6.348488 6.317979 26 C 4.674466 11.079775 8.405862 7.290711 7.241992 27 C 6.054080 12.270813 9.423842 8.632572 8.573500 28 C 6.759227 12.458861 9.285380 9.123884 9.068785 29 C 6.316098 11.489309 8.091741 8.399323 8.358947 30 C 5.008492 10.212727 6.888404 7.015346 6.988877 31 C 8.183023 13.779589 10.530680 10.548739 10.486080 32 H 8.256129 5.244186 5.265471 5.581623 6.070510 33 H 4.972819 5.616584 5.501791 2.662117 3.334523 34 H 4.819929 2.565334 4.533021 2.427165 2.016616 35 H 8.182581 2.592579 4.546229 6.105167 5.843250 36 H 3.766334 6.151645 2.191722 3.379518 3.649086 37 H 2.418793 9.355915 7.662141 5.198876 5.118193 38 H 4.382108 11.126783 8.781964 7.130831 7.081401 39 H 6.740509 13.148464 10.446140 9.415914 9.348705 40 H 7.154253 11.831709 8.235407 9.035358 8.998319 41 H 4.965199 9.504849 5.958783 6.588738 6.579734 42 H 4.859588 6.199128 2.364752 3.300595 4.069579 43 H 3.848156 6.622590 3.922016 2.496864 3.445716 6 7 8 9 10 6 N 0.000000 7 N 2.262860 0.000000 8 N 2.188336 1.351520 0.000000 9 N 7.950656 6.871198 6.001374 0.000000 10 N 15.511350 14.280218 13.489316 7.598449 0.000000 11 C 1.359398 1.320290 2.080265 7.936771 15.440876 12 C 1.320597 2.207589 1.346199 6.761824 14.289048 13 C 3.587486 2.428089 1.438859 4.646586 12.070237 14 C 4.254591 3.351833 2.457260 3.772911 11.363028 15 C 4.241200 3.171806 2.843958 4.690668 12.118757 16 C 4.074436 3.663077 3.397271 5.664542 13.038252 17 C 4.670968 4.212166 4.344143 6.741218 13.899083 18 C 5.385347 4.399591 4.830047 6.992109 13.898219 19 C 5.483472 3.973891 4.438623 6.252032 13.071131 20 C 4.930798 3.316383 3.464522 5.099066 12.193279 21 C 5.696837 4.549704 3.748334 2.375159 9.921961 22 C 6.681112 5.786230 4.822194 1.342842 8.896295 23 C 8.424641 7.918539 6.779394 2.307126 7.766812 24 C 8.821006 7.957001 6.966176 1.336998 6.853445 25 C 10.241967 9.258544 8.326794 2.434593 5.384499 26 C 11.233701 10.408787 9.392452 3.711215 4.830689 27 C 12.553986 11.630053 10.662277 4.853898 3.507132 28 C 12.962079 11.822096 10.976663 5.054583 2.592737 29 C 12.120957 10.829824 10.087441 4.215174 3.508671 30 C 10.751083 9.511891 8.738788 2.830724 4.830483 31 C 14.366011 13.171326 12.358242 6.452657 1.162936 32 H 2.151632 2.099215 3.122539 8.870562 16.335137 33 H 2.152454 3.232442 2.130928 6.569686 14.007920 34 H 3.911522 4.066800 3.542014 5.856946 13.250437 35 H 6.165986 5.273994 5.823769 7.947868 14.638024 36 H 6.195508 4.693528 4.159623 2.551410 9.719319 37 H 9.157248 8.823786 7.629775 3.342819 7.697683 38 H 11.076572 10.458231 9.350651 4.067972 5.631108 39 H 13.351342 12.527878 11.509986 5.817587 3.488097 40 H 12.624141 11.187200 10.554103 4.857418 3.489978 41 H 10.159892 8.780977 8.117126 2.472195 5.650379 42 H 4.212741 2.498730 2.051555 4.722687 11.906994 43 H 4.005103 3.239832 2.080959 4.566202 11.814912 11 12 13 14 15 11 C 0.000000 12 C 2.088775 0.000000 13 C 3.460716 2.511944 0.000000 14 C 4.247290 3.194111 1.550035 0.000000 15 C 3.960981 3.579847 2.535609 1.560242 0.000000 16 C 4.013493 3.662192 3.533698 2.555475 1.397065 17 C 4.390546 4.605613 4.663430 3.827006 2.396719 18 C 4.761500 5.381046 5.048980 4.357505 2.798298 19 C 4.686017 5.302534 4.400075 3.861027 2.428796 20 C 4.268600 4.461603 3.141489 2.585194 1.395347 21 C 5.595436 4.599423 2.495753 1.476518 2.448999 22 C 6.764360 5.482007 3.542676 2.560474 3.653145 23 C 8.770367 7.150610 5.577011 4.719063 5.889495 24 C 8.956222 7.575511 5.636067 4.780663 5.808687 25 C 10.314160 9.000880 6.955671 6.149850 7.087669 26 C 11.415712 9.958220 8.045515 7.277072 8.302397 27 C 12.680475 11.284330 9.287052 8.539457 9.501569 28 C 12.945913 11.731635 9.570364 8.826929 9.648376 29 C 11.993127 10.939182 8.681538 7.931274 8.632584 30 C 10.651919 9.568350 7.342868 6.557436 7.298022 31 C 14.317540 13.140263 10.943644 10.222017 11.003795 32 H 1.081531 3.132753 4.448449 5.200702 4.706117 33 H 3.149089 1.079615 2.838721 3.303750 3.989281 34 H 4.211314 3.435764 3.764974 2.778444 2.177688 35 H 5.501730 6.310928 6.118961 5.444957 3.885100 36 H 5.860970 5.208508 2.918492 2.196935 2.685164 37 H 9.609165 7.878313 6.487322 5.668137 6.855687 38 H 11.384796 9.782750 8.063944 7.316716 8.441130 39 H 13.546056 12.064806 10.153332 9.425050 10.437802 40 H 12.389382 11.489434 9.157085 8.432590 9.002839 41 H 9.953231 9.035020 6.738557 5.952890 6.553500 42 H 3.750513 3.336991 1.087641 2.183527 2.840912 43 H 4.126634 2.786636 1.092422 2.158430 3.472717 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435164 1.397799 0.000000 19 C 2.805007 2.398740 1.385396 0.000000 20 C 2.397986 2.727208 2.373108 1.369820 0.000000 21 C 3.583851 4.728791 5.031521 4.312028 3.016896 22 C 4.563531 5.759172 6.183092 5.561982 4.329904 23 C 6.532646 7.765229 8.366772 7.891490 6.708678 24 C 6.645371 7.774593 8.149223 7.504398 6.357122 25 C 7.960396 9.010217 9.269826 8.557448 7.478640 26 C 9.098343 10.193309 10.544485 9.889951 8.792904 27 C 10.329611 11.367400 11.631230 10.928888 9.883258 28 C 10.555034 11.489489 11.587863 10.798040 9.837190 29 C 9.599454 10.461433 10.447371 9.597655 8.688168 30 C 8.265224 9.178159 9.229798 8.404207 7.432395 31 C 11.918720 12.809512 12.848700 12.035682 11.123549 32 H 4.659144 4.741312 4.938104 4.948040 4.800307 33 H 4.002687 5.102871 6.035981 6.007867 5.072541 34 H 1.083585 2.134763 3.403582 3.887139 3.398379 35 H 3.400371 2.140272 1.090672 2.178261 3.381055 36 H 3.976114 4.902513 4.897509 3.942801 2.710084 37 H 7.397411 8.639143 9.318713 8.910543 7.740296 38 H 9.147813 10.312176 10.796613 10.225749 9.084228 39 H 11.221535 12.288307 12.611018 11.944496 10.882668 40 H 10.007820 10.769313 10.618318 9.710100 8.896051 41 H 7.579035 8.414913 8.355033 7.468247 6.546273 42 H 4.047061 4.994046 5.080934 4.178184 2.941279 43 H 4.386286 5.611889 6.095589 5.467342 4.175740 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789726 2.423868 0.000000 24 C 3.523279 2.222206 1.406126 0.000000 25 C 4.800484 3.603183 2.553304 1.469205 0.000000 26 C 6.013715 4.724550 3.018583 2.505791 1.402003 27 C 7.213690 5.983581 4.403336 3.775174 2.421619 28 C 7.409202 6.328192 5.213393 4.260745 2.791762 29 C 6.470843 5.549886 4.968611 3.755173 2.422225 30 C 5.104700 4.165471 3.793290 2.476326 1.402938 31 C 8.789196 7.742401 6.617701 5.690522 4.221562 32 H 6.510737 7.733014 9.800488 9.936052 11.271887 33 H 4.622918 5.257975 6.614544 7.217854 8.666173 34 H 3.902713 4.656439 6.332603 6.672221 8.049592 35 H 6.077916 7.198091 9.343208 9.096577 10.165089 36 H 1.084731 2.090529 4.458220 3.863835 4.920844 37 H 4.838675 3.488484 1.082305 2.238866 2.936780 38 H 6.192575 4.836540 2.714639 2.745043 2.168161 39 H 8.148260 6.872833 5.059927 4.653361 3.406648 40 H 6.957438 6.195823 5.915267 4.625244 3.407895 41 H 4.479313 3.779583 4.067192 2.667056 2.150912 42 H 2.683596 3.844368 6.017529 5.833338 7.025814 43 H 2.807429 3.484382 5.164146 5.366628 6.685853 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410287 1.401789 0.000000 29 C 2.795651 2.432898 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716352 2.449727 1.429801 2.451348 3.716064 32 H 12.408192 13.654356 13.866616 12.866773 11.541249 33 H 9.510045 10.866195 11.430718 10.747957 9.376449 34 H 9.074788 10.360083 10.723355 9.879731 8.525992 35 H 11.443967 12.491053 12.393589 11.229058 10.059290 36 H 6.242348 7.315939 7.307137 6.222100 4.923262 37 H 2.882020 4.213714 5.257458 5.297933 4.309683 38 H 1.084873 2.131382 3.386744 3.880392 3.411796 39 H 2.149965 1.084826 2.159197 3.414577 3.879183 40 H 3.880631 3.414429 2.159857 1.085007 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194708 9.349926 9.488577 8.505582 7.222471 43 H 7.651108 8.912219 9.309095 8.541121 7.218645 31 32 33 34 35 31 C 0.000000 32 H 15.222858 0.000000 33 H 12.851184 4.165213 0.000000 34 H 12.113551 4.939408 3.522857 0.000000 35 H 13.616105 5.502517 6.990138 4.269264 0.000000 36 H 8.624482 6.675670 5.406553 4.531811 5.891783 37 H 6.588704 10.656681 7.236254 7.090079 10.282938 38 H 4.579055 12.411212 9.229407 8.998307 11.725299 39 H 2.671544 14.540990 11.581044 11.185418 13.476739 40 H 2.673430 13.209340 11.385257 10.387390 11.340397 41 H 4.595656 10.793678 8.953705 7.952991 9.163474 42 H 10.812306 4.593901 3.830999 4.508115 6.114612 43 H 10.685852 5.155806 2.775906 4.419636 7.172618 36 37 38 39 40 36 H 0.000000 37 H 5.537986 0.000000 38 H 6.592405 2.217522 0.000000 39 H 8.315438 4.659997 2.455865 0.000000 40 H 6.552644 6.323147 4.965329 4.308358 0.000000 41 H 4.121762 4.793400 4.305538 4.963725 2.482533 42 H 2.687687 6.989067 8.339879 10.265490 8.872160 43 H 3.385758 5.985291 7.572224 9.711983 9.104228 41 42 43 41 H 0.000000 42 H 6.522587 0.000000 43 H 6.748131 1.784395 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400619 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1569357534 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1121706162 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.000113 -0.000061 0.000033 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 42. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2070 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2551 369. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 6 cycles NFock= 6 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 -0.000000336 -0.000000580 -0.000000062 2 9 -0.000000379 0.000000891 -0.000000208 3 9 0.000001510 0.000000985 0.000001225 4 8 -0.000001416 -0.000000037 0.000000215 5 1 0.000000620 0.000000351 -0.000000577 6 7 -0.000000647 0.000000086 0.000000105 7 7 0.000000378 -0.000000783 -0.000000471 8 7 -0.000000259 0.000000165 0.000001117 9 7 0.000000020 0.000000352 0.000000289 10 7 0.000000357 -0.000000592 0.000000757 11 6 0.000000243 0.000001117 -0.000000803 12 6 -0.000000070 -0.000000190 -0.000000895 13 6 0.000000093 -0.000000147 -0.000000630 14 6 0.000000092 -0.000000120 0.000001121 15 6 -0.000000117 0.000001789 -0.000000380 16 6 0.000000047 0.000001064 -0.000000287 17 6 0.000000106 0.000000254 0.000000023 18 6 0.000000360 0.000001873 0.000000384 19 6 0.000000986 0.000000502 0.000000708 20 6 -0.000001289 -0.000001104 -0.000000561 21 6 -0.000000003 0.000000119 -0.000000196 22 6 -0.000000114 -0.000000481 -0.000000596 23 6 -0.000000447 0.000000172 -0.000000075 24 6 -0.000000108 -0.000000519 -0.000000365 25 6 -0.000000131 -0.000000626 0.000000537 26 6 -0.000000071 -0.000000820 -0.000000667 27 6 -0.000000174 -0.000000754 0.000000422 28 6 0.000000224 -0.000000456 0.000000594 29 6 0.000000250 -0.000000042 0.000000063 30 6 0.000000303 -0.000000500 0.000000101 31 6 0.000000204 -0.000001198 -0.000000779 32 1 0.000000032 0.000000333 0.000000033 33 1 -0.000000398 0.000000331 -0.000000142 34 1 -0.000000330 0.000000770 0.000000014 35 1 0.000000495 0.000000822 0.000000266 36 1 0.000000316 -0.000000086 -0.000000011 37 1 -0.000000606 -0.000000415 -0.000000456 38 1 -0.000000391 -0.000000305 -0.000000217 39 1 -0.000000185 -0.000000650 -0.000000290 40 1 0.000000602 -0.000000589 0.000000341 41 1 0.000000338 -0.000000300 0.000000249 42 1 0.000000223 -0.000000464 0.000000006 43 1 -0.000000330 -0.000000217 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001873 RMS 0.000000579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001601 RMS 0.000000252 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 24 25 26 27 DE= -2.76D-10 DEPred=-3.06D-10 R= 9.02D-01 Trust test= 9.02D-01 RLast= 3.01D-04 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00330 0.00542 0.00712 0.01147 Eigenvalues --- 0.01294 0.01443 0.01532 0.01568 0.01787 Eigenvalues --- 0.01796 0.01829 0.01874 0.02017 0.02062 Eigenvalues --- 0.02068 0.02122 0.02126 0.02132 0.02165 Eigenvalues --- 0.02166 0.02185 0.02195 0.02200 0.02226 Eigenvalues --- 0.02270 0.02322 0.02410 0.02445 0.02476 Eigenvalues --- 0.02545 0.03735 0.04485 0.05287 0.05470 Eigenvalues --- 0.05637 0.06452 0.06573 0.06962 0.07379 Eigenvalues --- 0.08003 0.08446 0.09143 0.11985 0.12814 Eigenvalues --- 0.15430 0.15544 0.15855 0.15912 0.15977 Eigenvalues --- 0.16001 0.16004 0.16009 0.16017 0.16100 Eigenvalues --- 0.16120 0.16621 0.19200 0.20970 0.22050 Eigenvalues --- 0.22838 0.23042 0.23351 0.23737 0.23932 Eigenvalues --- 0.24043 0.24525 0.24740 0.24801 0.25007 Eigenvalues --- 0.25053 0.25464 0.25795 0.25900 0.26358 Eigenvalues --- 0.26870 0.29545 0.33004 0.33712 0.34371 Eigenvalues --- 0.34632 0.34906 0.35016 0.35269 0.35291 Eigenvalues --- 0.35312 0.35385 0.35394 0.35566 0.35742 Eigenvalues --- 0.35860 0.36057 0.36386 0.37143 0.40133 Eigenvalues --- 0.40915 0.41049 0.41454 0.41658 0.42345 Eigenvalues --- 0.43590 0.44251 0.44620 0.45260 0.45656 Eigenvalues --- 0.45994 0.46484 0.46591 0.46990 0.48450 Eigenvalues --- 0.48892 0.51388 0.51838 0.52273 0.53155 Eigenvalues --- 0.53845 0.54259 0.54843 0.56464 0.58050 Eigenvalues --- 0.60026 0.67300 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.06478808D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20855 0.79145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 -0.00000 0.00000 0.00000 3.35888 R2 3.18198 0.00000 -0.00000 0.00000 0.00000 3.18198 R3 2.55214 0.00000 -0.00000 0.00000 0.00000 2.55214 R4 2.60019 0.00000 -0.00001 0.00001 0.00000 2.60019 R5 1.82756 -0.00000 0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49557 0.00000 0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 0.00000 0.00000 -0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 0.00000 -0.00000 0.00000 0.00000 2.54395 R12 2.71905 0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 0.00000 -0.00000 0.00000 0.00000 2.53760 R14 2.52656 0.00000 0.00000 -0.00000 -0.00000 2.52656 R15 2.19763 0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 0.00000 0.00000 0.00000 0.00000 2.92914 R19 2.05534 -0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R21 2.94843 0.00000 -0.00001 0.00001 0.00000 2.94843 R22 2.79021 -0.00000 -0.00000 0.00000 -0.00000 2.79021 R23 2.64007 -0.00000 -0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 0.00000 -0.00001 -0.00000 2.63682 R25 2.62394 -0.00000 0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64146 0.00000 -0.00000 0.00001 0.00000 2.64146 R28 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R29 2.06107 -0.00000 0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 -0.00000 0.00000 0.00000 2.60970 R32 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65719 -0.00000 0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04526 R35 2.77640 0.00000 -0.00000 0.00000 0.00000 2.77640 R36 2.64940 -0.00000 -0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 -0.00000 0.00000 -0.00000 2.65117 R38 2.62065 0.00000 0.00000 -0.00000 0.00000 2.62065 R39 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R40 2.64900 0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R42 2.65066 0.00000 -0.00000 0.00000 0.00000 2.65066 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 0.00000 0.00000 -0.00000 -0.00000 2.61847 R45 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R46 2.04960 -0.00000 0.00000 -0.00000 0.00000 2.04960 A1 1.55084 0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90291 0.00000 -0.00000 0.00001 0.00000 1.90291 A3 1.78723 0.00000 -0.00000 0.00000 0.00000 1.78723 A4 1.78475 0.00000 0.00000 0.00000 0.00000 1.78475 A5 1.91695 -0.00000 -0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 0.00000 0.00000 -0.00000 0.00000 2.11052 A7 2.24793 0.00000 -0.00000 0.00000 0.00000 2.24793 A8 1.95546 -0.00000 0.00000 -0.00000 -0.00000 1.95545 A9 2.01094 -0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 0.00000 -0.00000 0.00000 0.00000 2.15096 A11 2.12125 0.00000 0.00000 -0.00000 0.00000 2.12125 A12 1.92481 0.00000 0.00000 -0.00000 0.00000 1.92481 A13 2.21985 0.00000 0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 -0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A16 1.88106 -0.00000 -0.00000 0.00000 -0.00000 1.88106 A17 1.91698 0.00000 -0.00000 0.00000 0.00000 1.91698 A18 1.92903 -0.00000 -0.00000 0.00000 0.00000 1.92903 A19 1.89002 -0.00000 0.00001 -0.00001 -0.00000 1.89002 A20 1.91761 0.00000 -0.00000 0.00000 -0.00000 1.91761 A21 1.82799 -0.00000 0.00000 -0.00000 -0.00000 1.82799 A22 1.95608 0.00000 0.00000 0.00000 0.00000 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-3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 -0.00000 -0.00000 -0.00000 -0.00001 3.13714 D98 -0.00278 -0.00000 -0.00000 -0.00000 -0.00001 -0.00279 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D101 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 0.00000 -0.00000 0.00000 -0.00182 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000503 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-4.751346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180802 5.337592 7.760666 2 9 0 -0.065327 7.398055 1.234102 3 9 0 2.941093 10.139645 4.857083 4 8 0 2.665780 5.910226 5.075252 5 1 0 1.717715 5.731105 5.009074 6 7 0 4.865929 6.190682 1.581540 7 7 0 4.824233 8.209427 2.603040 8 7 0 4.673122 7.214972 3.505721 9 7 0 1.849990 7.718111 8.777658 10 7 0 -0.031880 9.146380 15.999504 11 6 0 4.939211 7.543418 1.468854 12 6 0 4.689467 6.023375 2.879555 13 6 0 4.375547 7.505582 4.883149 14 6 0 2.865261 7.303769 5.167615 15 6 0 2.033319 8.086911 4.105108 16 6 0 1.298526 7.379806 3.150188 17 6 0 0.637464 8.089889 2.156816 18 6 0 0.641890 9.487243 2.121812 19 6 0 1.402831 10.181032 3.048607 20 6 0 2.095294 9.476739 3.997749 21 6 0 2.499590 7.834537 6.496026 22 6 0 2.164460 7.109593 7.622651 23 6 0 1.772721 5.494187 9.386778 24 6 0 1.638386 6.841806 9.765016 25 6 0 1.282460 7.313121 11.110284 26 6 0 1.203378 6.432873 12.198640 27 6 0 0.864433 6.900232 13.459542 28 6 0 0.600946 8.264500 13.644912 29 6 0 0.679860 9.154686 12.563790 30 6 0 1.019141 8.676840 11.308188 31 6 0 0.252000 8.750660 14.943455 32 1 0 5.089551 8.052554 0.526576 33 1 0 4.570659 5.088807 3.406847 34 1 0 1.273412 6.296801 3.125123 35 1 0 0.009706 9.985115 1.385584 36 1 0 2.496890 8.912405 6.617826 37 1 0 1.634135 4.615690 10.003561 38 1 0 1.414738 5.375982 12.075120 39 1 0 0.805780 6.217462 14.300512 40 1 0 0.474531 10.209421 12.714168 41 1 0 1.082776 9.354929 10.464088 42 1 0 4.665405 8.536141 5.075219 43 1 0 4.939775 6.833700 5.534001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203238 0.000000 3 F 5.662910 5.448015 0.000000 4 O 2.788290 4.942369 4.243982 0.000000 5 H 2.817900 4.495372 4.577661 0.967104 0.000000 6 N 6.791116 5.088786 5.479825 4.138277 4.676585 7 N 6.468096 5.141994 3.514636 4.007128 4.645592 8 N 5.276435 5.258010 3.657843 2.862728 3.632679 9 N 2.609709 7.789487 4.735530 4.200210 4.262383 10 N 9.342446 14.868586 11.574917 11.708516 11.641080 11 C 7.215358 5.012149 4.713063 4.565295 5.118171 12 C 5.530726 5.215872 4.889898 2.988176 3.667639 13 C 4.218671 5.748779 2.999438 2.346351 3.198232 14 C 3.325394 4.906095 2.853835 1.410775 1.953271 15 C 4.576419 3.622363 2.367116 2.465592 2.542948 16 C 5.119136 2.351980 3.637064 2.781173 2.519800 17 C 6.431187 1.350537 4.098738 4.169204 3.855668 18 C 7.168300 2.377581 3.632310 5.061027 4.858215 19 C 6.802033 3.632200 2.374563 4.893068 4.872826 20 C 5.594586 4.077617 1.375963 3.769149 3.898091 21 C 2.817033 5.870022 2.862618 2.397747 2.691985 22 C 1.777443 6.772644 4.175254 2.859902 2.988409 23 C 1.683833 8.571421 6.592687 4.422657 4.384455 24 C 2.564040 8.717141 6.054800 4.890528 4.884561 25 C 3.991200 9.968084 7.059945 6.348487 6.317989 26 C 4.674465 11.079815 8.405848 7.290709 7.242022 27 C 6.054078 12.270846 9.423832 8.632570 8.573526 28 C 6.759223 12.458847 9.285387 9.123882 9.068791 29 C 6.316094 11.489251 8.091765 8.399321 8.358934 30 C 5.008488 10.212667 6.888429 7.015344 6.988862 31 C 8.183018 13.779572 10.530689 10.548736 10.486084 32 H 8.256142 5.244208 5.265463 5.581638 6.070518 33 H 4.972831 5.616566 5.501785 2.662118 3.334512 34 H 4.819927 2.565334 4.533023 2.427166 2.016603 35 H 8.182591 2.592578 4.546231 6.105170 5.843250 36 H 3.766336 6.151642 2.191723 3.379517 3.649091 37 H 2.418795 9.355915 7.662145 5.198879 5.118207 38 H 4.382106 11.126862 8.781931 7.130826 7.081449 39 H 6.740508 13.148524 10.446121 9.415913 9.348743 40 H 7.154248 11.831616 8.235447 9.035357 8.998293 41 H 4.965194 9.504743 5.958828 6.588735 6.579698 42 H 4.859587 6.199132 2.364753 3.300595 4.069579 43 H 3.848156 6.622588 3.922017 2.496860 3.445712 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188336 1.351521 0.000000 9 N 7.950662 6.871202 6.001378 0.000000 10 N 15.511363 14.280230 13.489329 7.598451 0.000000 11 C 1.359398 1.320290 2.080266 7.936776 15.440888 12 C 1.320596 2.207588 1.346200 6.761832 14.289063 13 C 3.587486 2.428089 1.438859 4.646590 12.070252 14 C 4.254594 3.351840 2.457262 3.772911 11.363030 15 C 4.241197 3.171816 2.843958 4.690666 12.118754 16 C 4.074436 3.663093 3.397274 5.664537 13.038240 17 C 4.670957 4.212177 4.344141 6.741216 13.899073 18 C 5.385324 4.399590 4.830037 6.992111 13.898219 19 C 5.483450 3.973883 4.438611 6.252036 13.071138 20 C 4.930786 3.316384 3.464517 5.099066 12.193282 21 C 5.696840 4.549709 3.748336 2.375159 9.921964 22 C 6.681119 5.786236 4.822199 1.342843 8.896296 23 C 8.424653 7.918545 6.779400 2.307127 7.766804 24 C 8.821013 7.957004 6.966179 1.336998 6.853443 25 C 10.241976 9.258548 8.326800 2.434595 5.384497 26 C 11.233688 10.408760 9.392425 3.711208 4.830688 27 C 12.553977 11.630032 10.662257 4.853894 3.507131 28 C 12.962089 11.822104 10.976672 5.054584 2.592736 29 C 12.120986 10.829861 10.087480 4.215181 3.508671 30 C 10.751113 9.511929 8.738828 2.830734 4.830483 31 C 14.366022 13.171336 12.358253 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870567 16.335147 33 H 2.152454 3.232441 2.130928 6.569695 14.007936 34 H 3.911533 4.066822 3.542022 5.856937 13.250418 35 H 6.165957 5.273987 5.823755 7.947874 14.638028 36 H 6.195506 4.693529 4.159623 2.551410 9.719327 37 H 9.157267 8.823797 7.629786 3.342820 7.697667 38 H 11.076538 10.458173 9.350591 4.067957 5.631109 39 H 13.351321 12.527839 11.509947 5.817580 3.488095 40 H 12.624184 11.187260 10.554164 4.857430 3.489978 41 H 10.159939 8.781045 8.117196 2.472213 5.650379 42 H 4.212740 2.498728 2.051554 4.722688 11.907010 43 H 4.005106 3.239832 2.080960 4.566208 11.814931 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194112 1.550036 0.000000 15 C 3.960988 3.579843 2.535611 1.560244 0.000000 16 C 4.013507 3.662188 3.533699 2.555476 1.397066 17 C 4.390552 4.605601 4.663429 3.827007 2.396719 18 C 4.761489 5.381026 5.048976 4.357506 2.798297 19 C 4.686001 5.302515 4.400070 3.861028 2.428796 20 C 4.268595 4.461593 3.141488 2.585195 1.395345 21 C 5.595441 4.599427 2.495756 1.476518 2.448998 22 C 6.764368 5.482014 3.542680 2.560474 3.653144 23 C 8.770378 7.150622 5.577014 4.719064 5.889497 24 C 8.956228 7.575519 5.636069 4.780662 5.808685 25 C 10.314167 9.000890 6.955676 6.149850 7.087668 26 C 11.415694 9.958205 8.045481 7.277062 8.302404 27 C 12.680461 11.284319 9.287027 8.539449 9.501575 28 C 12.945923 11.731648 9.570374 8.826930 9.648373 29 C 11.993159 10.939216 8.681583 7.931284 8.632572 30 C 10.651952 9.568386 7.342917 6.557447 7.298009 31 C 14.317551 13.140277 10.943656 10.222019 11.003792 32 H 1.081531 3.132754 4.448450 5.200710 4.706126 33 H 3.149090 1.079615 2.838721 3.303747 3.989272 34 H 4.211338 3.435767 3.764976 2.778443 2.177688 35 H 5.501712 6.310903 6.118955 5.444959 3.885099 36 H 5.860970 5.208508 2.918494 2.196934 2.685161 37 H 9.609181 7.878330 6.487328 5.668140 6.855690 38 H 11.384752 9.782708 8.063872 7.316694 8.441142 39 H 13.546028 12.064781 10.153285 9.425037 10.437814 40 H 12.389432 11.489485 9.157157 8.432607 9.002821 41 H 9.953286 9.035076 6.738642 5.952909 6.553475 42 H 3.750512 3.336992 1.087640 2.183528 2.840915 43 H 4.126636 2.786640 1.092422 2.158428 3.472717 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435164 1.397800 0.000000 19 C 2.805007 2.398741 1.385396 0.000000 20 C 2.397985 2.727207 2.373107 1.369819 0.000000 21 C 3.583849 4.728791 5.031524 4.312032 3.016897 22 C 4.563527 5.759171 6.183096 5.561987 4.329905 23 C 6.532647 7.765232 8.366780 7.891499 6.708681 24 C 6.645367 7.774591 8.149228 7.504404 6.357122 25 C 7.960392 9.010215 9.269831 8.557455 7.478642 26 C 9.098364 10.193341 10.544521 9.889974 8.792909 27 C 10.329628 11.367428 11.631262 10.928910 9.883265 28 C 10.555025 11.489482 11.587865 10.798047 9.837193 29 C 9.599420 10.461391 10.447341 9.597645 8.688166 30 C 8.265187 9.178115 9.229766 8.404195 7.432392 31 C 11.918709 12.809502 12.848700 12.035688 11.123552 32 H 4.659163 4.741324 4.938097 4.948025 4.800304 33 H 4.002675 5.102852 6.035958 6.007847 5.072529 34 H 1.083585 2.134762 3.403582 3.887139 3.398378 35 H 3.400371 2.140271 1.090671 2.178262 3.381055 36 H 3.976110 4.902511 4.897510 3.942804 2.710084 37 H 7.397412 8.639145 9.318721 8.910551 7.740300 38 H 9.147854 10.312236 10.796671 10.225781 9.084233 39 H 11.221567 12.288355 12.611069 11.944527 10.882677 40 H 10.007767 10.769245 10.618265 9.710078 8.896046 41 H 7.578971 8.414832 8.354966 7.468216 6.546264 42 H 4.047065 4.994049 5.080933 4.178183 2.941281 43 H 4.386285 5.611887 6.095584 5.467338 4.175739 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789726 2.423869 0.000000 24 C 3.523278 2.222205 1.406125 0.000000 25 C 4.800485 3.603183 2.553301 1.469205 0.000000 26 C 6.013704 4.724543 3.018584 2.505790 1.402002 27 C 7.213682 5.983577 4.403334 3.775173 2.421619 28 C 7.409203 6.328193 5.213386 4.260743 2.791761 29 C 6.470855 5.549892 4.968602 3.755172 2.422224 30 C 5.104714 4.165477 3.793281 2.476326 1.402938 31 C 8.789198 7.742401 6.617694 5.690520 4.221560 32 H 6.510742 7.733021 9.800499 9.936057 11.271893 33 H 4.622920 5.257982 6.614557 7.217863 8.666185 34 H 3.902709 4.656431 6.332600 6.672213 8.049582 35 H 6.077921 7.198096 9.343220 9.096586 10.165099 36 H 1.084731 2.090530 4.458221 3.863834 4.920846 37 H 4.838677 3.488485 1.082305 2.238865 2.936774 38 H 6.192551 4.836525 2.714647 2.745039 2.168159 39 H 8.148247 6.872826 5.059929 4.653360 3.406648 40 H 6.957458 6.195832 5.915256 4.625244 3.407895 41 H 4.479338 3.779595 4.067179 2.667056 2.150912 42 H 2.683597 3.844369 6.017528 5.833336 7.025816 43 H 2.807431 3.484387 5.164148 5.366631 6.685860 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410287 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421206 2.794386 2.409397 1.385635 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408174 13.654342 13.866623 12.866802 11.541279 33 H 9.510033 10.866188 11.430732 10.747991 9.376484 34 H 9.074808 10.360096 10.723340 9.879688 8.525948 35 H 11.444014 12.491097 12.393595 11.229025 10.059254 36 H 6.242335 7.315930 7.307143 6.222121 4.923284 37 H 2.882026 4.213713 5.257445 5.297914 4.309664 38 H 1.084873 2.131384 3.386745 3.880393 3.411795 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880632 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878911 3.396887 2.147368 1.084600 42 H 8.194662 9.349890 9.488586 8.505637 7.222529 43 H 7.651061 8.912184 9.309109 8.541182 7.218709 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851199 4.165214 0.000000 34 H 12.113533 4.939436 3.522849 0.000000 35 H 13.616110 5.502500 6.990110 4.269263 0.000000 36 H 8.624488 6.675669 5.406552 4.531805 5.891786 37 H 6.588689 10.656697 7.236274 7.090075 10.282948 38 H 4.579056 12.411171 9.229370 8.998352 11.725374 39 H 2.671543 14.540962 11.581024 11.185450 13.476806 40 H 2.673430 13.209386 11.385305 10.387328 11.340334 41 H 4.595657 10.793728 8.953758 7.952917 9.163397 42 H 10.812319 4.593899 3.830999 4.508119 6.114611 43 H 10.685869 5.155807 2.775911 4.419635 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592375 2.217552 0.000000 39 H 8.315422 4.660003 2.455868 0.000000 40 H 6.552676 6.323124 4.965330 4.308358 0.000000 41 H 4.121805 4.793377 4.305536 4.963726 2.482534 42 H 2.687688 6.989069 8.339788 10.265428 8.872250 43 H 3.385761 5.985298 7.572125 9.711919 9.104322 41 42 43 41 H 0.000000 42 H 6.522695 0.000000 43 H 6.748244 1.784395 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400621 0.0577814 0.0549541 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1563562820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1115911115 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000113 0.000063 -0.000031 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2329 1468. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2551 369. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 6 cycles NFock= 6 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 -0.000000416 -0.000000196 -0.000000126 2 9 -0.000000055 0.000001143 -0.000000027 3 9 0.000000616 0.000000145 0.000000517 4 8 -0.000000504 0.000000056 -0.000000047 5 1 -0.000000138 0.000000384 -0.000000334 6 7 -0.000000119 0.000000044 -0.000000284 7 7 0.000000229 -0.000000090 -0.000000163 8 7 0.000000003 -0.000000098 0.000000093 9 7 0.000000195 -0.000000024 -0.000000236 10 7 0.000000452 -0.000000750 0.000000360 11 6 -0.000000193 0.000000656 0.000000004 12 6 -0.000000530 0.000000076 -0.000000276 13 6 -0.000000284 -0.000000222 -0.000000205 14 6 -0.000000210 0.000000400 0.000000534 15 6 0.000000100 0.000000445 -0.000000038 16 6 0.000000175 0.000001031 -0.000000048 17 6 -0.000000096 0.000000789 -0.000000172 18 6 0.000000442 0.000001122 0.000000471 19 6 0.000000526 0.000000450 0.000000457 20 6 0.000000186 0.000000289 0.000000093 21 6 0.000000154 -0.000000259 -0.000000495 22 6 -0.000000126 -0.000000086 -0.000000181 23 6 -0.000000408 -0.000000066 -0.000000511 24 6 -0.000000197 -0.000000577 0.000000466 25 6 -0.000000084 -0.000000299 0.000000035 26 6 -0.000000101 -0.000000564 -0.000000371 27 6 -0.000000212 -0.000000408 0.000000172 28 6 0.000000338 -0.000000720 0.000000091 29 6 0.000000289 -0.000000353 0.000000324 30 6 0.000000258 -0.000000586 0.000000050 31 6 0.000000075 -0.000000846 -0.000000009 32 1 0.000000052 0.000000274 0.000000009 33 1 -0.000000502 0.000000092 -0.000000211 34 1 -0.000000393 0.000000664 -0.000000114 35 1 0.000000360 0.000001070 0.000000292 36 1 0.000000253 -0.000000004 0.000000154 37 1 -0.000000549 -0.000000350 -0.000000462 38 1 -0.000000431 -0.000000607 -0.000000252 39 1 -0.000000214 -0.000000740 -0.000000221 40 1 0.000000559 -0.000000508 0.000000357 41 1 0.000000361 -0.000000260 0.000000248 42 1 0.000000220 -0.000000229 0.000000078 43 1 -0.000000081 -0.000000287 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001143 RMS 0.000000391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000090 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 25 26 28 DE= -3.41D-11 DEPred=-4.75D-11 R= 7.18D-01 Trust test= 7.18D-01 RLast= 2.77D-04 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00334 0.00541 0.00715 0.01129 Eigenvalues --- 0.01289 0.01447 0.01560 0.01573 0.01795 Eigenvalues --- 0.01822 0.01844 0.01894 0.02017 0.02062 Eigenvalues --- 0.02074 0.02123 0.02128 0.02135 0.02165 Eigenvalues --- 0.02167 0.02182 0.02195 0.02200 0.02233 Eigenvalues --- 0.02279 0.02332 0.02411 0.02445 0.02477 Eigenvalues --- 0.02547 0.03745 0.04508 0.05328 0.05483 Eigenvalues --- 0.05633 0.06475 0.06635 0.07087 0.07446 Eigenvalues --- 0.07963 0.08446 0.09179 0.11983 0.12759 Eigenvalues --- 0.15175 0.15603 0.15850 0.15918 0.15972 Eigenvalues --- 0.16000 0.16001 0.16006 0.16022 0.16102 Eigenvalues --- 0.16131 0.16684 0.19615 0.21158 0.22041 Eigenvalues --- 0.22939 0.23096 0.23325 0.23711 0.23905 Eigenvalues --- 0.24041 0.24465 0.24701 0.24801 0.24968 Eigenvalues --- 0.25045 0.25477 0.25875 0.25981 0.26299 Eigenvalues --- 0.26920 0.29554 0.32976 0.33824 0.34340 Eigenvalues --- 0.34551 0.34909 0.35019 0.35259 0.35296 Eigenvalues --- 0.35312 0.35383 0.35409 0.35578 0.35742 Eigenvalues --- 0.35837 0.36034 0.36404 0.37242 0.40051 Eigenvalues --- 0.40924 0.41205 0.41297 0.41679 0.42345 Eigenvalues --- 0.43568 0.44094 0.44648 0.45123 0.45464 Eigenvalues --- 0.45949 0.46523 0.46625 0.46960 0.48456 Eigenvalues --- 0.48910 0.51448 0.51870 0.52282 0.52942 Eigenvalues --- 0.53780 0.54415 0.54928 0.56511 0.57575 Eigenvalues --- 0.60023 0.67182 1.26193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.26380953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55959 0.44041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 -0.00000 0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 -0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 0.00000 -0.00000 0.00000 -0.00000 2.55214 R4 2.60019 0.00000 -0.00000 0.00000 0.00000 2.60019 R5 1.82756 -0.00000 0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 0.00000 0.00000 0.00000 0.00000 2.66598 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49557 0.00000 0.00000 -0.00000 0.00000 2.49557 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 -0.00000 -0.00000 0.00000 -0.00000 2.54395 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.53760 0.00000 -0.00000 0.00000 -0.00000 2.53760 R14 2.52656 0.00000 0.00000 0.00000 0.00000 2.52656 R15 2.19763 0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 0.00000 -0.00000 0.00000 2.04380 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 -0.00000 -0.00000 0.00000 -0.00000 2.92914 R19 2.05534 0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 0.00000 0.00000 -0.00000 0.00000 2.06438 R21 2.94843 -0.00000 -0.00000 0.00000 0.00000 2.94843 R22 2.79021 -0.00000 0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 -0.00000 0.00000 -0.00000 0.00000 2.63682 R25 2.62394 -0.00000 0.00000 -0.00000 0.00000 2.62394 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64146 0.00000 -0.00000 0.00000 0.00000 2.64146 R28 2.61802 0.00000 -0.00000 0.00000 -0.00000 2.61802 R29 2.06107 0.00000 0.00000 -0.00000 0.00000 2.06107 R30 2.58858 -0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 -0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R33 2.65719 -0.00000 0.00000 -0.00000 0.00000 2.65719 R34 2.04526 -0.00000 -0.00000 0.00000 -0.00000 2.04526 R35 2.77640 0.00000 -0.00000 0.00000 0.00000 2.77640 R36 2.64940 -0.00000 0.00000 -0.00000 0.00000 2.64940 R37 2.65117 -0.00000 0.00000 -0.00000 0.00000 2.65117 R38 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R39 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R40 2.64900 -0.00000 -0.00000 0.00000 -0.00000 2.64900 R41 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R42 2.65066 -0.00000 -0.00000 0.00000 -0.00000 2.65066 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 0.00000 0.00000 -0.00000 0.00000 2.61847 R45 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 0.00000 -0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90291 0.00000 -0.00000 0.00000 0.00000 1.90291 A3 1.78723 -0.00000 -0.00000 0.00000 -0.00000 1.78723 A4 1.78475 0.00000 -0.00000 0.00000 0.00000 1.78475 A5 1.91695 -0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 0.00000 -0.00000 0.00000 0.00000 2.11052 A7 2.24793 -0.00000 -0.00000 0.00000 -0.00000 2.24793 A8 1.95545 0.00000 0.00000 -0.00000 0.00000 1.95546 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 0.00000 -0.00000 0.00000 -0.00000 2.15096 A11 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A13 2.21985 0.00000 -0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 0.00000 -0.00000 0.00000 0.00000 1.92933 A16 1.88106 -0.00000 0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 0.00000 -0.00000 0.00000 0.00000 1.91698 A18 1.92903 0.00000 -0.00000 0.00000 0.00000 1.92903 A19 1.89002 -0.00000 0.00000 -0.00000 0.00000 1.89002 A20 1.91761 -0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 0.00000 0.00000 -0.00000 -0.00000 1.82799 A22 1.95608 0.00000 -0.00000 0.00000 0.00000 1.95608 A23 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.432102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180815 5.337591 7.760667 2 9 0 -0.065333 7.398019 1.234115 3 9 0 2.941074 10.139646 4.857080 4 8 0 2.665806 5.910225 5.075258 5 1 0 1.717744 5.731094 5.009071 6 7 0 4.865936 6.190700 1.581535 7 7 0 4.824224 8.209445 2.603032 8 7 0 4.673127 7.214991 3.505715 9 7 0 1.849996 7.718109 8.777658 10 7 0 -0.031878 9.146388 15.999501 11 6 0 4.939203 7.543437 1.468846 12 6 0 4.689481 6.023393 2.879552 13 6 0 4.375554 7.505599 4.883145 14 6 0 2.865272 7.303771 5.167617 15 6 0 2.033318 8.086902 4.105111 16 6 0 1.298528 7.379788 3.150195 17 6 0 0.637454 8.089863 2.156825 18 6 0 0.641863 9.487217 2.121821 19 6 0 1.402801 10.181015 3.048612 20 6 0 2.095277 9.476731 3.997752 21 6 0 2.499599 7.834537 6.496027 22 6 0 2.164469 7.109591 7.622652 23 6 0 1.772726 5.494185 9.386778 24 6 0 1.638388 6.841804 9.765016 25 6 0 1.282458 7.313120 11.110283 26 6 0 1.203305 6.432862 12.198626 27 6 0 0.864359 6.900224 13.459527 28 6 0 0.600944 8.264503 13.644910 29 6 0 0.679929 9.154699 12.563801 30 6 0 1.019209 8.676851 11.308199 31 6 0 0.251999 8.750666 14.943452 32 1 0 5.089534 8.052573 0.526567 33 1 0 4.570686 5.088825 3.406846 34 1 0 1.273424 6.296783 3.125131 35 1 0 0.009669 9.985081 1.385598 36 1 0 2.496894 8.912405 6.617827 37 1 0 1.634144 4.615688 10.003560 38 1 0 1.414603 5.375960 12.075098 39 1 0 0.805648 6.217445 14.300486 40 1 0 0.474656 10.209443 12.714188 41 1 0 1.082899 9.354947 10.464110 42 1 0 4.665402 8.536162 5.075212 43 1 0 4.939793 6.833725 5.533996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203224 0.000000 3 F 5.662910 5.448015 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817900 4.495364 4.577660 0.967104 0.000000 6 N 6.791122 5.088785 5.479823 4.138277 4.676575 7 N 6.468103 5.141995 3.514635 4.007129 4.645586 8 N 5.276444 5.258010 3.657841 2.862728 3.632673 9 N 2.609709 7.789479 4.735529 4.200210 4.262390 10 N 9.342448 14.868576 11.574911 11.708516 11.641090 11 C 7.215364 5.012148 4.713061 4.565295 5.118162 12 C 5.530734 5.215871 4.889896 2.988175 3.667630 13 C 4.218682 5.748780 2.999436 2.346351 3.198231 14 C 3.325395 4.906095 2.853834 1.410775 1.953272 15 C 4.576413 3.622363 2.367115 2.465593 2.542944 16 C 5.119127 2.351980 3.637063 2.781174 2.519793 17 C 6.431175 1.350537 4.098738 4.169206 3.855662 18 C 7.168289 2.377582 3.632310 5.061028 4.858209 19 C 6.802024 3.632200 2.374563 4.893068 4.872821 20 C 5.594581 4.077617 1.375963 3.769149 3.898089 21 C 2.817034 5.870021 2.862617 2.397746 2.691990 22 C 1.777443 6.772637 4.175253 2.859901 2.988415 23 C 1.683833 8.571403 6.592686 4.422656 4.384457 24 C 2.564040 8.717128 6.054799 4.890528 4.884567 25 C 3.991201 9.968071 7.059944 6.348487 6.317995 26 C 4.674465 11.079778 8.405855 7.290709 7.242018 27 C 6.054079 12.270812 9.423837 8.632571 8.573525 28 C 6.759225 12.458834 9.285383 9.123882 9.068800 29 C 6.316096 11.489261 8.091752 8.399322 8.358952 30 C 5.008490 10.212679 6.888417 7.015345 6.988881 31 C 8.183020 13.779560 10.530684 10.548736 10.486093 32 H 8.256148 5.244208 5.265462 5.581639 6.070508 33 H 4.972839 5.616566 5.501782 2.662116 3.334503 34 H 4.819917 2.565333 4.533023 2.427169 2.016595 35 H 8.182577 2.592578 4.546231 6.105171 5.843244 36 H 3.766336 6.151644 2.191723 3.379517 3.649097 37 H 2.418793 9.355894 7.662144 5.198877 5.118207 38 H 4.382107 11.126807 8.781948 7.130828 7.081437 39 H 6.740509 13.148476 10.446130 9.415913 9.348735 40 H 7.154250 11.831642 8.235426 9.035357 8.998317 41 H 4.965196 9.504778 5.958805 6.588735 6.579726 42 H 4.859599 6.199133 2.364752 3.300595 4.069579 43 H 3.848174 6.622589 3.922015 2.496860 3.445713 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871205 6.001381 0.000000 10 N 15.511364 14.280230 13.489331 7.598450 0.000000 11 C 1.359398 1.320290 2.080267 7.936778 15.440888 12 C 1.320596 2.207588 1.346200 6.761834 14.289066 13 C 3.587487 2.428090 1.438859 4.646594 12.070254 14 C 4.254594 3.351841 2.457262 3.772911 11.363029 15 C 4.241196 3.171816 2.843958 4.690662 12.118748 16 C 4.074435 3.663093 3.397274 5.664532 13.038233 17 C 4.670957 4.212178 4.344142 6.741208 13.899062 18 C 5.385325 4.399592 4.830038 6.992102 13.898204 19 C 5.483451 3.973885 4.438612 6.252028 13.071124 20 C 4.930786 3.316384 3.464517 5.099061 12.193273 21 C 5.696840 4.549709 3.748337 2.375159 9.921963 22 C 6.681121 5.786239 4.822203 1.342843 8.896296 23 C 8.424660 7.918553 6.779409 2.307127 7.766807 24 C 8.821019 7.957010 6.966187 1.336998 6.853444 25 C 10.241981 9.258554 8.326806 2.434595 5.384497 26 C 11.233705 10.408782 9.392449 3.711212 4.830688 27 C 12.553993 11.630050 10.662277 4.853896 3.507130 28 C 12.962093 11.822107 10.976676 5.054584 2.592736 29 C 12.120978 10.829848 10.087468 4.215178 3.508671 30 C 10.751105 9.511916 8.738816 2.830730 4.830483 31 C 14.366025 13.171338 12.358256 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335146 33 H 2.152454 3.232440 2.130927 6.569697 14.007940 34 H 3.911532 4.066822 3.542023 5.856932 13.250413 35 H 6.165960 5.273990 5.823757 7.947863 14.638009 36 H 6.195504 4.693527 4.159620 2.551410 9.719324 37 H 9.157273 8.823804 7.629795 3.342820 7.697674 38 H 11.076568 10.458211 9.350632 4.067965 5.631108 39 H 13.351343 12.527867 11.509977 5.817584 3.488095 40 H 12.624167 11.187234 10.554140 4.857425 3.489978 41 H 10.159919 8.781015 8.117167 2.472205 5.650379 42 H 4.212740 2.498728 2.051553 4.722694 11.907012 43 H 4.005107 3.239832 2.080960 4.566216 11.814937 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460718 2.511946 0.000000 14 C 4.247298 3.194111 1.550036 0.000000 15 C 3.960987 3.579842 2.535610 1.560244 0.000000 16 C 4.013506 3.662187 3.533700 2.555476 1.397065 17 C 4.390552 4.605600 4.663430 3.827007 2.396720 18 C 4.761491 5.381026 5.048977 4.357506 2.798297 19 C 4.686002 5.302515 4.400070 3.861028 2.428796 20 C 4.268595 4.461592 3.141488 2.585195 1.395345 21 C 5.595441 4.599426 2.495756 1.476517 2.448997 22 C 6.764370 5.482017 3.542685 2.560474 3.653140 23 C 8.770385 7.150630 5.577025 4.719065 5.889489 24 C 8.956233 7.575526 5.636078 4.780663 5.808680 25 C 10.314171 9.000896 6.955684 6.149850 7.087662 26 C 11.415713 9.958225 8.045508 7.277067 8.302395 27 C 12.680477 11.284337 9.287050 8.539454 9.501566 28 C 12.945925 11.731652 9.570379 8.826930 9.648368 29 C 11.993148 10.939208 8.681570 7.931280 8.632571 30 C 10.651941 9.568377 7.342902 6.557442 7.298009 31 C 14.317552 13.140280 10.943660 10.222018 11.003786 32 H 1.081531 3.132754 4.448451 5.200710 4.706125 33 H 3.149090 1.079615 2.838720 3.303746 3.989271 34 H 4.211338 3.435767 3.764978 2.778444 2.177688 35 H 5.501715 6.310905 6.118956 5.444958 3.885099 36 H 5.860968 5.208505 2.918490 2.196933 2.685162 37 H 9.609187 7.878338 6.487339 5.668140 6.855681 38 H 11.384785 9.782743 8.063918 7.316706 8.441131 39 H 13.546052 12.064807 10.153319 9.425044 10.437802 40 H 12.389410 11.489466 9.157129 8.432598 9.002822 41 H 9.953262 9.035055 6.738608 5.952900 6.553480 42 H 3.750512 3.336991 1.087640 2.183528 2.840915 43 H 4.126637 2.786641 1.092422 2.158428 3.472717 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805007 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583847 4.728790 5.031522 4.312029 3.016895 22 C 4.563522 5.759164 6.183088 5.561980 4.329901 23 C 6.532635 7.765217 8.366764 7.891486 6.708674 24 C 6.645359 7.774580 8.149215 7.504393 6.357116 25 C 7.960383 9.010203 9.269816 8.557443 7.478635 26 C 9.098343 10.193312 10.544491 9.889955 8.792900 27 C 10.329608 11.367400 11.631234 10.928891 9.883255 28 C 10.555018 11.489471 11.587850 10.798033 9.837184 29 C 9.599425 10.461397 10.447342 9.597640 8.688159 30 C 8.265194 9.178123 9.229768 8.404191 7.432387 31 C 11.918702 12.809491 12.848685 12.035675 11.123543 32 H 4.659161 4.741323 4.938099 4.948027 4.800304 33 H 4.002674 5.102852 6.035958 6.007847 5.072528 34 H 1.083585 2.134762 3.403582 3.887139 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976112 4.902513 4.897511 3.942804 2.710084 37 H 7.397399 8.639128 9.318703 8.910538 7.740292 38 H 9.147824 10.312195 10.796632 10.225758 9.084226 39 H 11.221541 12.288317 12.611031 11.944503 10.882666 40 H 10.007781 10.769263 10.618276 9.710078 8.896041 41 H 7.578991 8.414858 8.354986 7.468222 6.546261 42 H 4.047065 4.994050 5.080934 4.178183 2.941281 43 H 4.386285 5.611888 6.095585 5.467338 4.175739 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222205 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469206 0.000000 26 C 6.013710 4.724547 3.018584 2.505791 1.402002 27 C 7.213687 5.983580 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213389 4.260744 2.791761 29 C 6.470850 5.549890 4.968606 3.755172 2.422225 30 C 5.104708 4.165475 3.793284 2.476326 1.402938 31 C 8.789197 7.742402 6.617697 5.690520 4.221561 32 H 6.510742 7.733022 9.800504 9.936061 11.271896 33 H 4.622919 5.257984 6.614566 7.217870 8.666191 34 H 3.902708 4.656427 6.332589 6.672205 8.049575 35 H 6.077918 7.198087 9.343201 9.096570 10.165081 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936777 38 H 6.192563 4.836533 2.714644 2.745042 2.168160 39 H 8.148254 6.872830 5.059929 4.653361 3.406648 40 H 6.957449 6.195828 5.915260 4.625243 3.407895 41 H 4.479326 3.779590 4.067184 2.667055 2.150912 42 H 2.683598 3.844376 6.017541 5.833347 7.025826 43 H 2.807432 3.484395 5.164166 5.366645 6.685872 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421206 2.794386 2.409397 1.385635 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408191 13.654357 13.866625 12.866790 11.541267 33 H 9.510052 10.866205 11.430737 10.747984 9.376476 34 H 9.074786 10.360077 10.723334 9.879696 8.525957 35 H 11.443978 12.491061 12.393577 11.229026 10.059258 36 H 6.242342 7.315935 7.307141 6.222112 4.923275 37 H 2.882024 4.213713 5.257451 5.297923 4.309672 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194695 9.349918 9.488591 8.505619 7.222510 43 H 7.651100 8.912218 9.309118 8.541166 7.218692 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851203 4.165214 0.000000 34 H 12.113528 4.939436 3.522849 0.000000 35 H 13.616091 5.502504 6.990111 4.269262 0.000000 36 H 8.624486 6.675667 5.406549 4.531807 5.891787 37 H 6.588695 10.656702 7.236282 7.090062 10.282927 38 H 4.579055 12.411202 9.229404 8.998319 11.725325 39 H 2.671543 14.540984 11.581049 11.185422 13.476759 40 H 2.673430 13.209364 11.385289 10.387345 11.340349 41 H 4.595656 10.793704 8.953738 7.952941 9.163421 42 H 10.812323 4.593899 3.830998 4.508120 6.114612 43 H 10.685876 5.155808 2.775911 4.419637 7.172613 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592390 2.217539 0.000000 39 H 8.315430 4.660001 2.455866 0.000000 40 H 6.552662 6.323134 4.965330 4.308358 0.000000 41 H 4.121786 4.793387 4.305537 4.963725 2.482534 42 H 2.687685 6.989082 8.339843 10.265469 8.872214 43 H 3.385757 5.985316 7.572189 9.711967 9.104289 41 42 43 41 H 0.000000 42 H 6.522650 0.000000 43 H 6.748201 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400618 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1564874643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1117223141 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.000057 -0.000033 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3134 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2804 93. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 5 cycles NFock= 5 Conv=0.98D-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 -0.000000436 -0.000000087 -0.000000276 2 9 -0.000000038 0.000001213 -0.000000004 3 9 0.000000544 0.000000185 0.000000480 4 8 -0.000000328 0.000000260 -0.000000188 5 1 -0.000000360 0.000000348 -0.000000274 6 7 -0.000000258 0.000000090 -0.000000179 7 7 0.000000157 0.000000054 -0.000000025 8 7 -0.000000071 -0.000000027 -0.000000003 9 7 0.000000076 -0.000000116 -0.000000071 10 7 0.000000388 -0.000000806 0.000000239 11 6 -0.000000109 0.000000425 0.000000085 12 6 -0.000000384 0.000000028 -0.000000316 13 6 -0.000000109 -0.000000150 -0.000000172 14 6 -0.000000150 0.000000023 0.000000313 15 6 0.000000068 0.000000562 -0.000000059 16 6 0.000000022 0.000000746 -0.000000004 17 6 -0.000000008 0.000000935 0.000000000 18 6 0.000000390 0.000001022 0.000000400 19 6 0.000000433 0.000000489 0.000000319 20 6 0.000000317 0.000000268 0.000000127 21 6 0.000000120 -0.000000131 -0.000000234 22 6 -0.000000065 -0.000000148 -0.000000095 23 6 -0.000000402 -0.000000160 -0.000000301 24 6 -0.000000159 -0.000000440 0.000000098 25 6 -0.000000035 -0.000000375 -0.000000026 26 6 -0.000000151 -0.000000520 -0.000000251 27 6 -0.000000114 -0.000000516 -0.000000004 28 6 0.000000215 -0.000000660 0.000000081 29 6 0.000000314 -0.000000469 0.000000257 30 6 0.000000237 -0.000000457 0.000000121 31 6 0.000000202 -0.000000749 0.000000161 32 1 0.000000053 0.000000288 0.000000026 33 1 -0.000000511 0.000000030 -0.000000300 34 1 -0.000000317 0.000000664 -0.000000145 35 1 0.000000414 0.000001130 0.000000311 36 1 0.000000252 -0.000000000 0.000000179 37 1 -0.000000550 -0.000000347 -0.000000417 38 1 -0.000000389 -0.000000592 -0.000000284 39 1 -0.000000209 -0.000000747 -0.000000183 40 1 0.000000536 -0.000000475 0.000000367 41 1 0.000000352 -0.000000269 0.000000235 42 1 0.000000167 -0.000000197 0.000000097 43 1 -0.000000102 -0.000000323 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000042 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 26 29 DE= -4.55D-12 DEPred=-1.43D-11 R= 3.18D-01 Trust test= 3.18D-01 RLast= 1.26D-04 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00323 0.00544 0.00683 0.01118 Eigenvalues --- 0.01291 0.01453 0.01553 0.01570 0.01795 Eigenvalues --- 0.01818 0.01836 0.01903 0.02016 0.02062 Eigenvalues --- 0.02073 0.02121 0.02125 0.02128 0.02165 Eigenvalues --- 0.02166 0.02181 0.02195 0.02200 0.02224 Eigenvalues --- 0.02278 0.02338 0.02415 0.02446 0.02473 Eigenvalues --- 0.02548 0.03778 0.04527 0.05348 0.05483 Eigenvalues --- 0.05628 0.06472 0.06616 0.07089 0.07414 Eigenvalues --- 0.07947 0.08446 0.09177 0.11922 0.12771 Eigenvalues --- 0.15158 0.15587 0.15848 0.15901 0.15970 Eigenvalues --- 0.16000 0.16001 0.16006 0.16022 0.16106 Eigenvalues --- 0.16136 0.16645 0.19394 0.21159 0.22031 Eigenvalues --- 0.22910 0.23078 0.23348 0.23711 0.23876 Eigenvalues --- 0.24041 0.24445 0.24690 0.24792 0.24960 Eigenvalues --- 0.25056 0.25476 0.25872 0.26004 0.26338 Eigenvalues --- 0.26929 0.29526 0.32874 0.33874 0.34374 Eigenvalues --- 0.34574 0.34910 0.35019 0.35266 0.35293 Eigenvalues --- 0.35311 0.35383 0.35417 0.35582 0.35749 Eigenvalues --- 0.35848 0.36047 0.36434 0.37208 0.40168 Eigenvalues --- 0.40916 0.41257 0.41338 0.41689 0.42348 Eigenvalues --- 0.43584 0.44019 0.44646 0.45053 0.45448 Eigenvalues --- 0.45953 0.46548 0.46644 0.46942 0.48431 Eigenvalues --- 0.48916 0.51443 0.51951 0.52295 0.52954 Eigenvalues --- 0.53731 0.54473 0.54942 0.56499 0.57334 Eigenvalues --- 0.60015 0.67298 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.38214365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51094 0.48906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 0.00000 -0.00000 0.00000 3.18198 R3 2.55214 -0.00000 0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 0.00000 -0.00000 0.00000 0.00000 2.60019 R5 1.82756 -0.00000 0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 -0.00000 -0.00000 0.00000 -0.00000 2.66598 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49557 -0.00000 -0.00000 0.00000 -0.00000 2.49557 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 0.00000 0.00000 -0.00000 0.00000 2.54395 R12 2.71905 -0.00000 -0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 0.00000 0.00000 0.00000 0.00000 2.53761 R14 2.52656 0.00000 -0.00000 0.00000 0.00000 2.52656 R15 2.19763 0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92914 -0.00000 0.00000 -0.00000 0.00000 2.92914 R19 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94843 0.00000 -0.00000 0.00000 0.00000 2.94843 R22 2.79021 -0.00000 0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 -0.00000 -0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R27 2.64146 -0.00000 -0.00000 0.00000 0.00000 2.64146 R28 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 0.00000 -0.00000 0.00000 0.00000 2.06107 R30 2.58858 -0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 -0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R33 2.65719 -0.00000 -0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R35 2.77640 -0.00000 -0.00000 0.00000 -0.00000 2.77640 R36 2.64940 -0.00000 -0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 -0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R39 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R42 2.65066 -0.00000 0.00000 -0.00000 0.00000 2.65066 R43 2.70193 0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R45 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.90291 -0.00000 -0.00000 0.00000 -0.00000 1.90291 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 -0.00000 -0.00000 0.00000 -0.00000 1.78475 A5 1.91695 0.00000 0.00000 -0.00000 0.00000 1.91695 A6 2.11052 -0.00000 -0.00000 0.00000 -0.00000 2.11052 A7 2.24793 -0.00000 0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 0.00000 -0.00000 0.00000 -0.00000 1.95546 A9 2.01093 0.00000 0.00000 -0.00000 0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 -0.00000 -0.00000 0.00000 -0.00000 1.92481 A13 2.21985 0.00000 -0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 0.00000 0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 0.00000 -0.00000 0.00000 0.00000 1.91698 A18 1.92903 0.00000 -0.00000 0.00000 -0.00000 1.92903 A19 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A20 1.91761 -0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 0.00000 0.00000 -0.00000 0.00000 1.82799 A22 1.95608 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.416923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180806 5.337590 7.760666 2 9 0 -0.065329 7.398032 1.234112 3 9 0 2.941084 10.139645 4.857083 4 8 0 2.665800 5.910225 5.075257 5 1 0 1.717738 5.731097 5.009069 6 7 0 4.865927 6.190694 1.581534 7 7 0 4.824227 8.209439 2.603033 8 7 0 4.673126 7.214984 3.505716 9 7 0 1.849997 7.718109 8.777659 10 7 0 -0.031878 9.146386 15.999502 11 6 0 4.939202 7.543430 1.468847 12 6 0 4.689472 6.023387 2.879551 13 6 0 4.375554 7.505593 4.883145 14 6 0 2.865272 7.303770 5.167618 15 6 0 2.033321 8.086905 4.105112 16 6 0 1.298530 7.379794 3.150194 17 6 0 0.637459 8.089872 2.156823 18 6 0 0.641874 9.487227 2.121821 19 6 0 1.402814 10.181020 3.048613 20 6 0 2.095286 9.476733 3.997753 21 6 0 2.499600 7.834536 6.496028 22 6 0 2.164468 7.109591 7.622652 23 6 0 1.772718 5.494186 9.386777 24 6 0 1.638386 6.841805 9.765017 25 6 0 1.282458 7.313120 11.110283 26 6 0 1.203335 6.432867 12.198633 27 6 0 0.864390 6.900228 13.459533 28 6 0 0.600943 8.264503 13.644911 29 6 0 0.679898 9.154694 12.563796 30 6 0 1.019179 8.676846 11.308194 31 6 0 0.251998 8.750664 14.943453 32 1 0 5.089534 8.052566 0.526568 33 1 0 4.570672 5.088819 3.406845 34 1 0 1.273421 6.296790 3.125130 35 1 0 0.009682 9.985094 1.385596 36 1 0 2.496900 8.912404 6.617828 37 1 0 1.634129 4.615688 10.003558 38 1 0 1.414660 5.375970 12.075108 39 1 0 0.805704 6.217453 14.300498 40 1 0 0.474601 10.209434 12.714178 41 1 0 1.082845 9.354939 10.464100 42 1 0 4.665406 8.536155 5.075212 43 1 0 4.939790 6.833717 5.533996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203225 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817901 4.495364 4.577660 0.967104 0.000000 6 N 6.791122 5.088778 5.479823 4.138275 4.676572 7 N 6.468104 5.141992 3.514636 4.007129 4.645585 8 N 5.276445 5.258007 3.657841 2.862728 3.632672 9 N 2.609709 7.789481 4.735528 4.200209 4.262391 10 N 9.342447 14.868578 11.574912 11.708515 11.641090 11 C 7.215364 5.012142 4.713062 4.565295 5.118160 12 C 5.530733 5.215865 4.889895 2.988174 3.667627 13 C 4.218682 5.748778 2.999436 2.346351 3.198230 14 C 3.325395 4.906095 2.853834 1.410775 1.953271 15 C 4.576414 3.622363 2.367115 2.465593 2.542944 16 C 5.119127 2.351980 3.637063 2.781175 2.519793 17 C 6.431176 1.350537 4.098738 4.169207 3.855662 18 C 7.168289 2.377582 3.632310 5.061028 4.858209 19 C 6.802024 3.632200 2.374563 4.893068 4.872821 20 C 5.594581 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870022 2.862617 2.397746 2.691990 22 C 1.777443 6.772639 4.175253 2.859901 2.988416 23 C 1.683833 8.571405 6.592686 4.422656 4.384458 24 C 2.564040 8.717131 6.054799 4.890528 4.884568 25 C 3.991200 9.968074 7.059943 6.348487 6.317996 26 C 4.674466 11.079791 8.405851 7.290709 7.242024 27 C 6.054079 12.270823 9.423834 8.632570 8.573530 28 C 6.759225 12.458837 9.285383 9.123882 9.068800 29 C 6.316095 11.489254 8.091756 8.399321 8.358948 30 C 5.008489 10.212671 6.888421 7.015344 6.988876 31 C 8.183019 13.779562 10.530685 10.548735 10.486093 32 H 8.256148 5.244201 5.265463 5.581639 6.070507 33 H 4.972837 5.616559 5.501781 2.662113 3.334499 34 H 4.819918 2.565333 4.533023 2.427169 2.016594 35 H 8.182578 2.592578 4.546231 6.105171 5.843243 36 H 3.766336 6.151645 2.191722 3.379516 3.649097 37 H 2.418794 9.355895 7.662143 5.198877 5.118207 38 H 4.382107 11.126828 8.781940 7.130827 7.081446 39 H 6.740509 13.148494 10.446125 9.415912 9.348743 40 H 7.154249 11.831628 8.235433 9.035356 8.998310 41 H 4.965195 9.504760 5.958814 6.588734 6.579717 42 H 4.859600 6.199131 2.364751 3.300595 4.069579 43 H 3.848175 6.622588 3.922015 2.496860 3.445713 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950663 6.871205 6.001381 0.000000 10 N 15.511364 14.280232 13.489332 7.598451 0.000000 11 C 1.359399 1.320290 2.080267 7.936777 15.440889 12 C 1.320596 2.207588 1.346200 6.761833 14.289066 13 C 3.587486 2.428089 1.438859 4.646594 12.070255 14 C 4.254592 3.351841 2.457262 3.772911 11.363029 15 C 4.241193 3.171815 2.843957 4.690663 12.118749 16 C 4.074430 3.663091 3.397272 5.664533 13.038235 17 C 4.670951 4.212176 4.344139 6.741210 13.899064 18 C 5.385320 4.399590 4.830036 6.992104 13.898207 19 C 5.483446 3.973883 4.438610 6.252029 13.071126 20 C 4.930783 3.316384 3.464516 5.099061 12.193275 21 C 5.696839 4.549709 3.748336 2.375159 9.921963 22 C 6.681120 5.786239 4.822202 1.342843 8.896296 23 C 8.424659 7.918553 6.779409 2.307127 7.766806 24 C 8.821018 7.957011 6.966186 1.336998 6.853444 25 C 10.241980 9.258554 8.326806 2.434595 5.384497 26 C 11.233700 10.408775 9.392442 3.711210 4.830688 27 C 12.553988 11.630045 10.662271 4.853895 3.507130 28 C 12.962092 11.822108 10.976677 5.054584 2.592736 29 C 12.120982 10.829855 10.087475 4.215180 3.508671 30 C 10.751108 9.511924 8.738823 2.830732 4.830483 31 C 14.366025 13.171339 12.358257 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870567 16.335147 33 H 2.152455 3.232440 2.130927 6.569694 14.007939 34 H 3.911527 4.066821 3.542022 5.856934 13.250414 35 H 6.165953 5.273987 5.823755 7.947866 14.638012 36 H 6.195503 4.693527 4.159620 2.551410 9.719325 37 H 9.157273 8.823805 7.629796 3.342820 7.697672 38 H 11.076557 10.458198 9.350618 4.067961 5.631108 39 H 13.351336 12.527858 11.509967 5.817583 3.488095 40 H 12.624174 11.187247 10.554152 4.857427 3.489978 41 H 10.159928 8.781030 8.117181 2.472209 5.650379 42 H 4.212740 2.498727 2.051553 4.722694 11.907014 43 H 4.005108 3.239832 2.080960 4.566215 11.814938 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511945 0.000000 14 C 4.247297 3.194110 1.550036 0.000000 15 C 3.960985 3.579839 2.535610 1.560244 0.000000 16 C 4.013502 3.662182 3.533698 2.555476 1.397065 17 C 4.390547 4.605595 4.663428 3.827008 2.396720 18 C 4.761486 5.381022 5.048975 4.357506 2.798297 19 C 4.685999 5.302511 4.400069 3.861028 2.428795 20 C 4.268593 4.461590 3.141487 2.585195 1.395345 21 C 5.595440 4.599425 2.495756 1.476517 2.448997 22 C 6.764369 5.482016 3.542685 2.560474 3.653140 23 C 8.770384 7.150629 5.577025 4.719065 5.889490 24 C 8.956232 7.575525 5.636078 4.780663 5.808681 25 C 10.314171 9.000895 6.955684 6.149850 7.087663 26 C 11.415707 9.958218 8.045500 7.277065 8.302397 27 C 12.680472 11.284332 9.287043 8.539452 9.501569 28 C 12.945925 11.731652 9.570380 8.826930 9.648369 29 C 11.993154 10.939212 8.681578 7.931281 8.632570 30 C 10.651947 9.568382 7.342911 6.557444 7.298007 31 C 14.317552 13.140280 10.943661 10.222018 11.003787 32 H 1.081531 3.132754 4.448451 5.200710 4.706123 33 H 3.149090 1.079615 2.838720 3.303743 3.989267 34 H 4.211334 3.435762 3.764977 2.778444 2.177688 35 H 5.501710 6.310900 6.118955 5.444959 3.885099 36 H 5.860967 5.208504 2.918490 2.196933 2.685163 37 H 9.609187 7.878338 6.487341 5.668140 6.855682 38 H 11.384774 9.782731 8.063902 7.316701 8.441135 39 H 13.546043 12.064798 10.153308 9.425041 10.437806 40 H 12.389420 11.489475 9.157143 8.432601 9.002820 41 H 9.953272 9.035064 6.738625 5.952904 6.553476 42 H 3.750512 3.336991 1.087640 2.183528 2.840914 43 H 4.126637 2.786642 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728791 5.031523 4.312030 3.016896 22 C 4.563523 5.759165 6.183089 5.561981 4.329901 23 C 6.532637 7.765219 8.366766 7.891487 6.708675 24 C 6.645361 7.774582 8.149217 7.504394 6.357117 25 C 7.960385 9.010206 9.269819 8.557445 7.478636 26 C 9.098351 10.193322 10.544500 9.889960 8.792902 27 C 10.329615 11.367410 11.631242 10.928896 9.883257 28 C 10.555019 11.489473 11.587853 10.798035 9.837186 29 C 9.599421 10.461392 10.447337 9.597638 8.688160 30 C 8.265189 9.178117 9.229763 8.404189 7.432387 31 C 11.918703 12.809493 12.848688 12.035677 11.123544 32 H 4.659158 4.741318 4.938094 4.948024 4.800302 33 H 4.002669 5.102846 6.035954 6.007843 5.072524 34 H 1.083585 2.134762 3.403582 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976113 4.902514 4.897512 3.942805 2.710084 37 H 7.397399 8.639129 9.318704 8.910538 7.740292 38 H 9.147836 10.312210 10.796646 10.225765 9.084227 39 H 11.221550 12.288331 12.611044 11.944510 10.882669 40 H 10.007773 10.769253 10.618267 9.710074 8.896041 41 H 7.578980 8.414844 8.354973 7.468215 6.546260 42 H 4.047063 4.994048 5.080932 4.178181 2.941280 43 H 4.386285 5.611887 6.095584 5.467337 4.175738 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423869 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013708 4.724546 3.018585 2.505791 1.402002 27 C 7.213685 5.983579 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213388 4.260744 2.791761 29 C 6.470853 5.549891 4.968604 3.755172 2.422225 30 C 5.104711 4.165476 3.793283 2.476326 1.402937 31 C 8.789198 7.742402 6.617696 5.690520 4.221560 32 H 6.510741 7.733022 9.800504 9.936061 11.271896 33 H 4.622917 5.257982 6.614564 7.217868 8.666189 34 H 3.902708 4.656427 6.332590 6.672206 8.049576 35 H 6.077919 7.198089 9.343203 9.096572 10.165084 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838677 3.488485 1.082305 2.238865 2.936776 38 H 6.192559 4.836530 2.714647 2.745041 2.168160 39 H 8.148251 6.872829 5.059930 4.653360 3.406648 40 H 6.957453 6.195830 5.915258 4.625243 3.407895 41 H 4.479332 3.779592 4.067181 2.667055 2.150912 42 H 2.683599 3.844376 6.017542 5.833347 7.025826 43 H 2.807432 3.484395 5.164166 5.366644 6.685872 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421206 2.794386 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408186 13.654352 13.866625 12.866796 11.541273 33 H 9.510045 10.866199 11.430736 10.747987 9.376479 34 H 9.074794 10.360084 10.723335 9.879691 8.525951 35 H 11.443989 12.491072 12.393580 11.229020 10.059251 36 H 6.242339 7.315933 7.307142 6.222116 4.923279 37 H 2.882026 4.213714 5.257449 5.297919 4.309669 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880632 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878911 3.396887 2.147367 1.084600 42 H 8.194686 9.349910 9.488593 8.505631 7.222522 43 H 7.651089 8.912208 9.309118 8.541177 7.218704 31 32 33 34 35 31 C 0.000000 32 H 15.222867 0.000000 33 H 12.851202 4.165214 0.000000 34 H 12.113528 4.939433 3.522843 0.000000 35 H 13.616094 5.502498 6.990106 4.269262 0.000000 36 H 8.624487 6.675667 5.406547 4.531808 5.891788 37 H 6.588693 10.656702 7.236281 7.090063 10.282928 38 H 4.579055 12.411191 9.229391 8.998332 11.725342 39 H 2.671542 14.540976 11.581040 11.185432 13.476774 40 H 2.673430 13.209373 11.385296 10.387336 11.340337 41 H 4.595656 10.793715 8.953746 7.952928 9.163405 42 H 10.812325 4.593899 3.830998 4.508119 6.114610 43 H 10.685877 5.155808 2.775912 4.419637 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592383 2.217547 0.000000 39 H 8.315426 4.660003 2.455867 0.000000 40 H 6.552668 6.323129 4.965330 4.308358 0.000000 41 H 4.121795 4.793382 4.305536 4.963725 2.482534 42 H 2.687684 6.989084 8.339824 10.265455 8.872233 43 H 3.385757 5.985318 7.572168 9.711952 9.104307 41 42 43 41 H 0.000000 42 H 6.522673 0.000000 43 H 6.748223 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400622 0.0577814 0.0549541 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566334418 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1118682657 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000026 0.000014 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2503 1716. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 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 -0.000000432 -0.000000119 -0.000000241 2 9 -0.000000043 0.000001219 0.000000010 3 9 0.000000580 0.000000207 0.000000456 4 8 -0.000000330 0.000000218 -0.000000214 5 1 -0.000000400 0.000000331 -0.000000259 6 7 -0.000000297 0.000000163 -0.000000201 7 7 0.000000120 0.000000053 0.000000024 8 7 -0.000000088 -0.000000014 -0.000000019 9 7 0.000000048 -0.000000155 -0.000000035 10 7 0.000000371 -0.000000817 0.000000209 11 6 -0.000000053 0.000000290 0.000000036 12 6 -0.000000324 0.000000055 -0.000000310 13 6 -0.000000043 -0.000000145 -0.000000093 14 6 -0.000000082 0.000000052 0.000000143 15 6 0.000000071 0.000000428 0.000000006 16 6 -0.000000023 0.000000694 -0.000000013 17 6 0.000000026 0.000000952 0.000000036 18 6 0.000000367 0.000000948 0.000000320 19 6 0.000000427 0.000000638 0.000000286 20 6 0.000000237 0.000000298 0.000000186 21 6 0.000000074 -0.000000071 -0.000000116 22 6 -0.000000093 -0.000000108 0.000000014 23 6 -0.000000395 -0.000000199 -0.000000304 24 6 -0.000000133 -0.000000400 -0.000000047 25 6 -0.000000023 -0.000000400 -0.000000043 26 6 -0.000000172 -0.000000531 -0.000000224 27 6 -0.000000102 -0.000000602 -0.000000067 28 6 0.000000177 -0.000000637 0.000000086 29 6 0.000000345 -0.000000469 0.000000224 30 6 0.000000251 -0.000000408 0.000000134 31 6 0.000000239 -0.000000713 0.000000225 32 1 0.000000051 0.000000292 0.000000036 33 1 -0.000000507 0.000000025 -0.000000333 34 1 -0.000000292 0.000000687 -0.000000160 35 1 0.000000424 0.000001147 0.000000336 36 1 0.000000252 -0.000000000 0.000000182 37 1 -0.000000544 -0.000000316 -0.000000416 38 1 -0.000000404 -0.000000569 -0.000000295 39 1 -0.000000222 -0.000000752 -0.000000176 40 1 0.000000537 -0.000000460 0.000000370 41 1 0.000000360 -0.000000272 0.000000242 42 1 0.000000158 -0.000000210 0.000000106 43 1 -0.000000113 -0.000000328 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000024 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 26 30 DE= 3.18D-12 DEPred=-5.42D-12 R=-5.88D-01 Trust test=-5.88D-01 RLast= 6.19D-05 DXMaxT set to 1.91D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00337 0.00544 0.00657 0.01106 Eigenvalues --- 0.01291 0.01456 0.01562 0.01582 0.01795 Eigenvalues --- 0.01822 0.01849 0.01893 0.02017 0.02062 Eigenvalues --- 0.02077 0.02115 0.02124 0.02128 0.02165 Eigenvalues --- 0.02167 0.02182 0.02195 0.02200 0.02239 Eigenvalues --- 0.02282 0.02340 0.02419 0.02446 0.02471 Eigenvalues --- 0.02550 0.03807 0.04541 0.05363 0.05499 Eigenvalues --- 0.05623 0.06443 0.06639 0.07099 0.07417 Eigenvalues --- 0.07949 0.08446 0.09188 0.11859 0.12776 Eigenvalues --- 0.15175 0.15595 0.15856 0.15887 0.15970 Eigenvalues --- 0.15999 0.16001 0.16006 0.16023 0.16107 Eigenvalues --- 0.16141 0.16641 0.19362 0.21145 0.22022 Eigenvalues --- 0.22915 0.23085 0.23362 0.23696 0.23841 Eigenvalues --- 0.24042 0.24438 0.24693 0.24813 0.24955 Eigenvalues --- 0.25062 0.25469 0.25874 0.26025 0.26407 Eigenvalues --- 0.26935 0.29537 0.32773 0.33893 0.34351 Eigenvalues --- 0.34512 0.34909 0.35028 0.35265 0.35292 Eigenvalues --- 0.35310 0.35384 0.35419 0.35581 0.35749 Eigenvalues --- 0.35868 0.36050 0.36429 0.37345 0.40194 Eigenvalues --- 0.40927 0.41225 0.41314 0.41701 0.42350 Eigenvalues --- 0.43538 0.43953 0.44645 0.45026 0.45435 Eigenvalues --- 0.45954 0.46554 0.46653 0.46932 0.48441 Eigenvalues --- 0.48892 0.51454 0.51991 0.52285 0.52932 Eigenvalues --- 0.53695 0.54543 0.54942 0.56464 0.57133 Eigenvalues --- 0.60004 0.67203 1.26161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.30844455D-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: 0.57027 0.42973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 -0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 -0.00000 0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 0.00000 -0.00000 0.00000 0.00000 2.60019 R5 1.82756 0.00000 0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 -0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49557 -0.00000 0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 0.00000 -0.00000 0.00000 0.00000 2.54395 R12 2.71905 0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53761 -0.00000 -0.00000 0.00000 -0.00000 2.53760 R14 2.52656 0.00000 -0.00000 0.00000 0.00000 2.52656 R15 2.19763 -0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 -0.00000 0.00000 -0.00000 2.04380 R17 2.04018 0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92914 0.00000 -0.00000 0.00000 0.00000 2.92914 R19 2.05534 0.00000 -0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94843 0.00000 -0.00000 0.00000 0.00000 2.94843 R22 2.79021 -0.00000 0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 -0.00000 -0.00000 0.00000 0.00000 2.04768 R27 2.64146 -0.00000 -0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 -0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 0.00000 0.00000 -0.00000 0.00000 2.58858 R31 2.60970 0.00000 -0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R33 2.65719 -0.00000 0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 -0.00000 0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 0.00000 -0.00000 0.00000 2.65117 R38 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R39 2.05011 0.00000 -0.00000 0.00000 -0.00000 2.05011 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R42 2.65066 0.00000 -0.00000 0.00000 0.00000 2.65066 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R45 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 0.00000 -0.00000 0.00000 -0.00000 2.04960 A1 1.55084 0.00000 -0.00000 0.00000 0.00000 1.55084 A2 1.90291 0.00000 0.00000 0.00000 0.00000 1.90292 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 0.00000 0.00000 0.00000 0.00000 1.78475 A5 1.91695 -0.00000 -0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 0.00000 0.00000 0.00000 0.00000 2.24793 A8 1.95546 -0.00000 0.00000 -0.00000 0.00000 1.95546 A9 2.01093 0.00000 -0.00000 0.00000 0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A13 2.21985 0.00000 -0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A16 1.88106 -0.00000 0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 -0.00000 0.00000 0.00000 1.91698 A18 1.92903 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A20 1.91761 -0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 0.00000 -0.00000 0.00000 0.00000 1.82799 A22 1.95608 -0.00000 -0.00000 0.00000 -0.00000 1.95608 A23 1.95947 -0.00000 0.00000 -0.00000 -0.00000 1.95947 A24 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A25 1.93866 -0.00000 -0.00000 0.00000 0.00000 1.93866 A26 1.87569 0.00000 -0.00000 0.00000 -0.00000 1.87569 A27 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12782 0.00000 0.00000 -0.00000 0.00000 2.12782 A29 2.06565 -0.00000 -0.00000 0.00000 0.00000 2.06565 A30 2.07210 0.00000 -0.00000 0.00000 0.00000 2.07210 A31 2.13396 0.00000 -0.00000 0.00000 0.00000 2.13396 A32 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07548 A33 2.06526 0.00000 -0.00000 0.00000 0.00000 2.06526 A34 2.09052 -0.00000 -0.00000 0.00000 0.00000 2.09052 A35 2.12661 -0.00000 0.00000 -0.00000 -0.00000 2.12661 A36 2.07786 0.00000 0.00000 -0.00000 0.00000 2.07786 A37 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 A38 2.14283 0.00000 -0.00000 0.00000 0.00000 2.14283 A39 2.07568 0.00000 -0.00000 0.00000 0.00000 2.07568 A40 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 A41 2.08952 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.001067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180809 5.337590 7.760667 2 9 0 -0.065329 7.398025 1.234114 3 9 0 2.941079 10.139646 4.857082 4 8 0 2.665804 5.910225 5.075258 5 1 0 1.717742 5.731095 5.009070 6 7 0 4.865929 6.190697 1.581534 7 7 0 4.824226 8.209443 2.603032 8 7 0 4.673126 7.214988 3.505715 9 7 0 1.849998 7.718109 8.777659 10 7 0 -0.031878 9.146387 15.999502 11 6 0 4.939201 7.543434 1.468846 12 6 0 4.689475 6.023390 2.879550 13 6 0 4.375555 7.505597 4.883144 14 6 0 2.865273 7.303770 5.167618 15 6 0 2.033320 8.086904 4.105112 16 6 0 1.298530 7.379791 3.150195 17 6 0 0.637458 8.089867 2.156824 18 6 0 0.641869 9.487221 2.121821 19 6 0 1.402808 10.181017 3.048613 20 6 0 2.095282 9.476732 3.997753 21 6 0 2.499601 7.834536 6.496028 22 6 0 2.164469 7.109591 7.622652 23 6 0 1.772719 5.494185 9.386777 24 6 0 1.638387 6.841804 9.765017 25 6 0 1.282458 7.313120 11.110283 26 6 0 1.203320 6.432864 12.198630 27 6 0 0.864375 6.900226 13.459530 28 6 0 0.600943 8.264503 13.644911 29 6 0 0.679913 9.154696 12.563798 30 6 0 1.019193 8.676848 11.308196 31 6 0 0.251998 8.750665 14.943453 32 1 0 5.089532 8.052570 0.526567 33 1 0 4.570677 5.088823 3.406845 34 1 0 1.273423 6.296786 3.125132 35 1 0 0.009677 9.985086 1.385596 36 1 0 2.496900 8.912404 6.617828 37 1 0 1.634132 4.615687 10.003558 38 1 0 1.414633 5.375965 12.075104 39 1 0 0.805677 6.217450 14.300493 40 1 0 0.474627 10.209439 12.714183 41 1 0 1.082870 9.354942 10.464105 42 1 0 4.665405 8.536159 5.075211 43 1 0 4.939793 6.833722 5.533995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203223 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817901 4.495363 4.577660 0.967104 0.000000 6 N 6.791123 5.088777 5.479823 4.138276 4.676571 7 N 6.468105 5.141992 3.514636 4.007130 4.645585 8 N 5.276446 5.258007 3.657842 2.862728 3.632672 9 N 2.609709 7.789481 4.735527 4.200209 4.262391 10 N 9.342447 14.868577 11.574911 11.708515 11.641091 11 C 7.215365 5.012142 4.713062 4.565295 5.118159 12 C 5.530734 5.215864 4.889896 2.988174 3.667626 13 C 4.218684 5.748778 2.999436 2.346351 3.198230 14 C 3.325396 4.906095 2.853834 1.410775 1.953272 15 C 4.576413 3.622363 2.367116 2.465593 2.542943 16 C 5.119126 2.351980 3.637064 2.781175 2.519792 17 C 6.431175 1.350537 4.098739 4.169207 3.855661 18 C 7.168288 2.377582 3.632310 5.061028 4.858208 19 C 6.802023 3.632200 2.374563 4.893068 4.872820 20 C 5.594580 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870022 2.862617 2.397746 2.691991 22 C 1.777443 6.772638 4.175252 2.859901 2.988416 23 C 1.683833 8.571403 6.592685 4.422656 4.384458 24 C 2.564040 8.717129 6.054799 4.890528 4.884568 25 C 3.991200 9.968072 7.059943 6.348487 6.317996 26 C 4.674465 11.079784 8.405852 7.290709 7.242022 27 C 6.054079 12.270818 9.423834 8.632570 8.573529 28 C 6.759225 12.458836 9.285382 9.123882 9.068801 29 C 6.316095 11.489257 8.091753 8.399321 8.358951 30 C 5.008489 10.212675 6.888418 7.015344 6.988879 31 C 8.183019 13.779561 10.530683 10.548735 10.486094 32 H 8.256149 5.244201 5.265463 5.581639 6.070506 33 H 4.972838 5.616558 5.501781 2.662113 3.334498 34 H 4.819916 2.565333 4.533023 2.427169 2.016593 35 H 8.182576 2.592578 4.546231 6.105171 5.843243 36 H 3.766336 6.151646 2.191722 3.379516 3.649098 37 H 2.418793 9.355893 7.662143 5.198876 5.118207 38 H 4.382107 11.126818 8.781943 7.130827 7.081443 39 H 6.740509 13.148485 10.446127 9.415912 9.348740 40 H 7.154249 11.831635 8.235428 9.035356 8.998314 41 H 4.965195 9.504768 5.958808 6.588734 6.579722 42 H 4.859602 6.199130 2.364751 3.300596 4.069579 43 H 3.848178 6.622588 3.922015 2.496861 3.445714 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950663 6.871205 6.001381 0.000000 10 N 15.511364 14.280232 13.489332 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440889 12 C 1.320596 2.207588 1.346200 6.761833 14.289066 13 C 3.587486 2.428089 1.438859 4.646595 12.070255 14 C 4.254592 3.351842 2.457262 3.772911 11.363029 15 C 4.241193 3.171816 2.843957 4.690662 12.118748 16 C 4.074430 3.663092 3.397272 5.664533 13.038234 17 C 4.670950 4.212176 4.344139 6.741210 13.899064 18 C 5.385319 4.399589 4.830035 6.992103 13.898206 19 C 5.483446 3.973883 4.438609 6.252029 13.071125 20 C 4.930783 3.316384 3.464516 5.099061 12.193274 21 C 5.696839 4.549709 3.748336 2.375159 9.921963 22 C 6.681120 5.786240 4.822203 1.342843 8.896296 23 C 8.424660 7.918555 6.779411 2.307127 7.766806 24 C 8.821018 7.957012 6.966188 1.336998 6.853444 25 C 10.241980 9.258555 8.326807 2.434595 5.384497 26 C 11.233703 10.408779 9.392446 3.711211 4.830688 27 C 12.553990 11.630049 10.662275 4.853896 3.507130 28 C 12.962092 11.822108 10.976677 5.054584 2.592736 29 C 12.120980 10.829852 10.087472 4.215179 3.508672 30 C 10.751106 9.511921 8.738820 2.830731 4.830483 31 C 14.366025 13.171339 12.358257 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335146 33 H 2.152455 3.232440 2.130927 6.569695 14.007939 34 H 3.911528 4.066822 3.542022 5.856933 13.250413 35 H 6.165952 5.273987 5.823754 7.947865 14.638012 36 H 6.195503 4.693527 4.159620 2.551410 9.719324 37 H 9.157274 8.823807 7.629798 3.342820 7.697673 38 H 11.076563 10.458206 9.350626 4.067963 5.631108 39 H 13.351340 12.527863 11.509973 5.817583 3.488095 40 H 12.624171 11.187241 10.554146 4.857426 3.489978 41 H 10.159923 8.781024 8.117175 2.472207 5.650379 42 H 4.212740 2.498727 2.051553 4.722695 11.907014 43 H 4.005108 3.239832 2.080960 4.566216 11.814938 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511945 0.000000 14 C 4.247297 3.194110 1.550036 0.000000 15 C 3.960985 3.579839 2.535610 1.560245 0.000000 16 C 4.013502 3.662182 3.533698 2.555476 1.397065 17 C 4.390547 4.605594 4.663428 3.827008 2.396720 18 C 4.761486 5.381021 5.048975 4.357506 2.798297 19 C 4.685998 5.302510 4.400069 3.861028 2.428795 20 C 4.268593 4.461589 3.141486 2.585195 1.395345 21 C 5.595440 4.599425 2.495756 1.476517 2.448997 22 C 6.764369 5.482016 3.542686 2.560473 3.653140 23 C 8.770386 7.150631 5.577027 4.719065 5.889489 24 C 8.956233 7.575526 5.636079 4.780663 5.808680 25 C 10.314171 9.000896 6.955685 6.149850 7.087662 26 C 11.415710 9.958222 8.045505 7.277066 8.302396 27 C 12.680475 11.284335 9.287048 8.539453 9.501567 28 C 12.945925 11.731652 9.570380 8.826930 9.648368 29 C 11.993151 10.939210 8.681575 7.931280 8.632570 30 C 10.651944 9.568379 7.342907 6.557443 7.298007 31 C 14.317553 13.140280 10.943661 10.222018 11.003786 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303743 3.989266 34 H 4.211335 3.435762 3.764977 2.778444 2.177688 35 H 5.501709 6.310899 6.118954 5.444959 3.885099 36 H 5.860967 5.208504 2.918490 2.196932 2.685163 37 H 9.609188 7.878340 6.487342 5.668140 6.855681 38 H 11.384780 9.782737 8.063911 7.316703 8.441133 39 H 13.546048 12.064803 10.153315 9.425042 10.437804 40 H 12.389415 11.489471 9.157137 8.432599 9.002820 41 H 9.953267 9.035059 6.738618 5.952901 6.553477 42 H 3.750511 3.336991 1.087640 2.183528 2.840914 43 H 4.126637 2.786642 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728791 5.031523 4.312030 3.016896 22 C 4.563522 5.759165 6.183088 5.561980 4.329901 23 C 6.532635 7.765217 8.366764 7.891486 6.708674 24 C 6.645359 7.774581 8.149216 7.504393 6.357117 25 C 7.960384 9.010204 9.269818 8.557444 7.478635 26 C 9.098347 10.193317 10.544496 9.889957 8.792901 27 C 10.329611 11.367405 11.631238 10.928893 9.883256 28 C 10.555018 11.489472 11.587852 10.798034 9.837185 29 C 9.599422 10.461394 10.447339 9.597639 8.688159 30 C 8.265191 9.178120 9.229765 8.404190 7.432386 31 C 11.918702 12.809492 12.848687 12.035676 11.123543 32 H 4.659158 4.741318 4.938093 4.948024 4.800303 33 H 4.002668 5.102845 6.035953 6.007842 5.072524 34 H 1.083585 2.134762 3.403582 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976113 4.902515 4.897513 3.942806 2.710085 37 H 7.397397 8.639127 9.318702 8.910537 7.740291 38 H 9.147830 10.312203 10.796639 10.225762 9.084226 39 H 11.221545 12.288324 12.611038 11.944506 10.882667 40 H 10.007776 10.769258 10.618271 9.710076 8.896040 41 H 7.578985 8.414851 8.354979 7.468218 6.546260 42 H 4.047063 4.994048 5.080931 4.178180 2.941279 43 H 4.386285 5.611887 6.095584 5.467337 4.175738 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423869 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013709 4.724546 3.018584 2.505791 1.402002 27 C 7.213686 5.983579 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213389 4.260744 2.791761 29 C 6.470852 5.549891 4.968605 3.755172 2.422225 30 C 5.104710 4.165476 3.793283 2.476326 1.402937 31 C 8.789197 7.742402 6.617696 5.690520 4.221561 32 H 6.510741 7.733023 9.800505 9.936062 11.271897 33 H 4.622916 5.257982 6.614565 7.217868 8.666190 34 H 3.902708 4.656427 6.332588 6.672205 8.049575 35 H 6.077919 7.198088 9.343201 9.096571 10.165083 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838677 3.488485 1.082305 2.238865 2.936776 38 H 6.192561 4.836531 2.714646 2.745041 2.168160 39 H 8.148252 6.872829 5.059929 4.653361 3.406648 40 H 6.957451 6.195829 5.915259 4.625243 3.407895 41 H 4.479329 3.779591 4.067182 2.667055 2.150912 42 H 2.683599 3.844377 6.017544 5.833349 7.025828 43 H 2.807432 3.484396 5.164169 5.366647 6.685874 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421206 2.794386 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408189 13.654355 13.866625 12.866793 11.541271 33 H 9.510049 10.866202 11.430736 10.747985 9.376477 34 H 9.074789 10.360080 10.723334 9.879693 8.525953 35 H 11.443983 12.491067 12.393579 11.229023 10.059255 36 H 6.242340 7.315933 7.307141 6.222114 4.923277 37 H 2.882025 4.213714 5.257450 5.297921 4.309670 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880632 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194692 9.349916 9.488593 8.505626 7.222518 43 H 7.651096 8.912214 9.309119 8.541173 7.218699 31 32 33 34 35 31 C 0.000000 32 H 15.222867 0.000000 33 H 12.851202 4.165214 0.000000 34 H 12.113527 4.939434 3.522843 0.000000 35 H 13.616093 5.502498 6.990105 4.269262 0.000000 36 H 8.624486 6.675667 5.406546 4.531808 5.891789 37 H 6.588694 10.656703 7.236282 7.090061 10.282926 38 H 4.579055 12.411197 9.229398 8.998325 11.725334 39 H 2.671542 14.540981 11.581044 11.185427 13.476767 40 H 2.673430 13.209368 11.385292 10.387340 11.340343 41 H 4.595657 10.793710 8.953742 7.952934 9.163413 42 H 10.812325 4.593899 3.830998 4.508119 6.114609 43 H 10.685878 5.155808 2.775913 4.419637 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592386 2.217544 0.000000 39 H 8.315428 4.660003 2.455866 0.000000 40 H 6.552665 6.323131 4.965330 4.308358 0.000000 41 H 4.121791 4.793384 4.305537 4.963725 2.482534 42 H 2.687684 6.989086 8.339835 10.265463 8.872225 43 H 3.385756 5.985321 7.572180 9.711961 9.104299 41 42 43 41 H 0.000000 42 H 6.522663 0.000000 43 H 6.748213 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400622 0.0577814 0.0549541 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566483842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1118832130 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3067 2917. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2532 349. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 2 cycles NFock= 2 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 -0.000000428 -0.000000119 -0.000000270 2 9 -0.000000061 0.000001204 -0.000000003 3 9 0.000000587 0.000000221 0.000000454 4 8 -0.000000311 0.000000198 -0.000000226 5 1 -0.000000395 0.000000329 -0.000000252 6 7 -0.000000294 0.000000186 -0.000000224 7 7 0.000000113 0.000000029 0.000000061 8 7 -0.000000102 -0.000000002 -0.000000059 9 7 0.000000075 -0.000000178 -0.000000087 10 7 0.000000363 -0.000000819 0.000000210 11 6 -0.000000049 0.000000266 0.000000013 12 6 -0.000000328 0.000000074 -0.000000244 13 6 -0.000000049 -0.000000154 -0.000000058 14 6 -0.000000084 0.000000138 0.000000076 15 6 0.000000063 0.000000330 0.000000022 16 6 -0.000000011 0.000000716 0.000000016 17 6 0.000000071 0.000000977 0.000000080 18 6 0.000000336 0.000000886 0.000000281 19 6 0.000000423 0.000000756 0.000000272 20 6 0.000000234 0.000000242 0.000000182 21 6 0.000000064 -0.000000067 -0.000000060 22 6 -0.000000115 -0.000000053 0.000000009 23 6 -0.000000381 -0.000000270 -0.000000314 24 6 -0.000000124 -0.000000344 -0.000000096 25 6 -0.000000031 -0.000000388 -0.000000013 26 6 -0.000000184 -0.000000554 -0.000000137 27 6 -0.000000108 -0.000000549 -0.000000065 28 6 0.000000169 -0.000000621 0.000000126 29 6 0.000000324 -0.000000522 0.000000280 30 6 0.000000228 -0.000000350 0.000000150 31 6 0.000000280 -0.000000747 0.000000116 32 1 0.000000051 0.000000297 0.000000034 33 1 -0.000000509 0.000000011 -0.000000343 34 1 -0.000000285 0.000000699 -0.000000170 35 1 0.000000429 0.000001158 0.000000346 36 1 0.000000254 -0.000000038 0.000000188 37 1 -0.000000549 -0.000000318 -0.000000402 38 1 -0.000000377 -0.000000564 -0.000000298 39 1 -0.000000200 -0.000000746 -0.000000185 40 1 0.000000524 -0.000000470 0.000000354 41 1 0.000000348 -0.000000278 0.000000234 42 1 0.000000156 -0.000000231 0.000000110 43 1 -0.000000119 -0.000000335 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001204 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000025 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 26 31 DE= -1.73D-11 DEPred=-2.00D-12 R= 8.64D+00 Trust test= 8.64D+00 RLast= 2.67D-05 DXMaxT set to 1.91D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00324 0.00545 0.00663 0.01103 Eigenvalues --- 0.01293 0.01451 0.01558 0.01572 0.01795 Eigenvalues --- 0.01815 0.01836 0.01901 0.02016 0.02062 Eigenvalues --- 0.02078 0.02106 0.02124 0.02128 0.02165 Eigenvalues --- 0.02166 0.02181 0.02195 0.02200 0.02225 Eigenvalues --- 0.02280 0.02343 0.02420 0.02447 0.02470 Eigenvalues --- 0.02553 0.03843 0.04556 0.05373 0.05489 Eigenvalues --- 0.05627 0.06444 0.06623 0.07120 0.07381 Eigenvalues --- 0.07923 0.08446 0.09184 0.11850 0.12771 Eigenvalues --- 0.15140 0.15576 0.15856 0.15880 0.15969 Eigenvalues --- 0.15999 0.16001 0.16006 0.16025 0.16104 Eigenvalues --- 0.16143 0.16598 0.19122 0.21177 0.22019 Eigenvalues --- 0.22905 0.23076 0.23357 0.23702 0.23852 Eigenvalues --- 0.24045 0.24435 0.24691 0.24816 0.24958 Eigenvalues --- 0.25066 0.25479 0.25875 0.26046 0.26444 Eigenvalues --- 0.26916 0.29534 0.32712 0.33885 0.34325 Eigenvalues --- 0.34476 0.34910 0.35030 0.35268 0.35292 Eigenvalues --- 0.35311 0.35384 0.35427 0.35582 0.35750 Eigenvalues --- 0.35843 0.36044 0.36410 0.37325 0.40226 Eigenvalues --- 0.40880 0.41255 0.41289 0.41721 0.42353 Eigenvalues --- 0.43561 0.43908 0.44651 0.45005 0.45432 Eigenvalues --- 0.45957 0.46555 0.46653 0.46940 0.48430 Eigenvalues --- 0.48859 0.51451 0.52033 0.52297 0.52968 Eigenvalues --- 0.53661 0.54563 0.55042 0.56409 0.57135 Eigenvalues --- 0.59995 0.67007 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.49113698D-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: 0.36508 0.63492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 -0.00000 0.00000 3.35888 R2 3.18198 -0.00000 0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 -0.00000 0.00000 -0.00000 0.00000 2.55214 R4 2.60019 0.00000 -0.00000 0.00000 0.00000 2.60019 R5 1.82756 0.00000 0.00000 0.00000 0.00000 1.82756 R6 2.66598 -0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49557 0.00000 0.00000 -0.00000 0.00000 2.49557 R9 2.55400 -0.00000 -0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 0.00000 -0.00000 0.00000 0.00000 2.54395 R12 2.71905 -0.00000 0.00000 -0.00000 0.00000 2.71905 R13 2.53760 -0.00000 0.00000 -0.00000 0.00000 2.53761 R14 2.52656 0.00000 -0.00000 0.00000 -0.00000 2.52656 R15 2.19763 -0.00000 -0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92914 0.00000 -0.00000 0.00000 0.00000 2.92914 R19 2.05534 -0.00000 -0.00000 0.00000 -0.00000 2.05534 R20 2.06438 0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94843 0.00000 -0.00000 0.00000 -0.00000 2.94843 R22 2.79021 -0.00000 0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 0.00000 -0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R27 2.64146 -0.00000 0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 -0.00000 0.00000 -0.00000 0.00000 2.61802 R29 2.06107 -0.00000 0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 0.00000 -0.00000 0.00000 0.00000 2.58858 R31 2.60970 -0.00000 -0.00000 0.00000 -0.00000 2.60970 R32 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R33 2.65719 0.00000 0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 -0.00000 0.00000 -0.00000 0.00000 2.04526 R35 2.77640 0.00000 0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 0.00000 -0.00000 0.00000 -0.00000 2.65117 R38 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R39 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R42 2.65066 -0.00000 -0.00000 0.00000 -0.00000 2.65066 R43 2.70193 -0.00000 -0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R45 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55084 0.00000 -0.00000 0.00000 0.00000 1.55084 A2 1.90292 0.00000 -0.00000 0.00000 0.00000 1.90292 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 0.00000 -0.00000 0.00000 0.00000 1.78475 A5 1.91695 -0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 0.00000 0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 0.00000 -0.00000 0.00000 0.00000 2.24793 A8 1.95546 -0.00000 -0.00000 -0.00000 -0.00000 1.95546 A9 2.01093 -0.00000 -0.00000 0.00000 -0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A13 2.21985 0.00000 -0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 0.00000 -0.00000 0.00000 0.00000 1.92933 A16 1.88106 0.00000 0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 -0.00000 0.00000 0.00000 1.91698 A18 1.92903 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A20 1.91761 -0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 -0.00000 -0.00000 0.00000 0.00000 1.82799 A22 1.95608 0.00000 0.00000 -0.00000 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2.08952 -0.00000 -0.00000 -0.00000 -0.00000 2.08952 A42 2.14477 0.00000 0.00000 0.00000 0.00000 2.14477 A43 2.22103 0.00000 -0.00000 0.00000 0.00000 2.22103 A44 2.04748 -0.00000 0.00000 -0.00000 -0.00000 2.04748 A45 2.01464 -0.00000 0.00000 -0.00000 -0.00000 2.01464 A46 1.96832 0.00000 0.00000 0.00000 0.00000 1.96832 A47 2.19500 0.00000 -0.00000 0.00000 0.00000 2.19500 A48 2.11840 -0.00000 0.00000 -0.00000 -0.00000 2.11840 A49 1.95202 -0.00000 -0.00000 0.00000 -0.00000 1.95202 A50 2.10121 0.00000 0.00000 -0.00000 0.00000 2.10121 A51 2.22988 0.00000 -0.00000 0.00000 -0.00000 2.22988 A52 1.99806 -0.00000 0.00000 0.00000 0.00000 1.99806 A53 2.09934 -0.00000 0.00000 -0.00000 0.00000 2.09934 A54 2.18572 0.00000 -0.00000 0.00000 -0.00000 2.18572 A55 2.12123 0.00000 -0.00000 -0.00000 -0.00000 2.12123 A56 2.07883 0.00000 0.00000 -0.00000 0.00000 2.07883 A57 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A58 2.10367 -0.00000 -0.00000 -0.00000 -0.00000 2.10367 A59 2.10864 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.000432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180806 5.337590 7.760667 2 9 0 -0.065328 7.398029 1.234113 3 9 0 2.941081 10.139645 4.857083 4 8 0 2.665802 5.910225 5.075258 5 1 0 1.717740 5.731096 5.009069 6 7 0 4.865927 6.190696 1.581533 7 7 0 4.824227 8.209441 2.603032 8 7 0 4.673126 7.214986 3.505715 9 7 0 1.849998 7.718109 8.777659 10 7 0 -0.031877 9.146387 15.999502 11 6 0 4.939202 7.543433 1.468846 12 6 0 4.689472 6.023389 2.879550 13 6 0 4.375554 7.505594 4.883145 14 6 0 2.865272 7.303769 5.167618 15 6 0 2.033320 8.086904 4.105112 16 6 0 1.298530 7.379793 3.150194 17 6 0 0.637459 8.089869 2.156824 18 6 0 0.641872 9.487224 2.121821 19 6 0 1.402811 10.181019 3.048613 20 6 0 2.095284 9.476732 3.997753 21 6 0 2.499601 7.834536 6.496028 22 6 0 2.164469 7.109591 7.622652 23 6 0 1.772717 5.494185 9.386777 24 6 0 1.638386 6.841804 9.765017 25 6 0 1.282458 7.313120 11.110283 26 6 0 1.203329 6.432866 12.198632 27 6 0 0.864384 6.900228 13.459532 28 6 0 0.600943 8.264503 13.644911 29 6 0 0.679904 9.154695 12.563797 30 6 0 1.019184 8.676847 11.308195 31 6 0 0.251999 8.750665 14.943453 32 1 0 5.089534 8.052569 0.526567 33 1 0 4.570672 5.088821 3.406843 34 1 0 1.273422 6.296788 3.125131 35 1 0 0.009681 9.985090 1.385596 36 1 0 2.496901 8.912404 6.617829 37 1 0 1.634129 4.615688 10.003558 38 1 0 1.414649 5.375968 12.075107 39 1 0 0.805693 6.217452 14.300496 40 1 0 0.474612 10.209436 12.714180 41 1 0 1.082855 9.354940 10.464102 42 1 0 4.665405 8.536157 5.075211 43 1 0 4.939792 6.833720 5.533995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203224 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817901 4.495364 4.577660 0.967104 0.000000 6 N 6.791123 5.088775 5.479823 4.138276 4.676571 7 N 6.468106 5.141992 3.514637 4.007130 4.645586 8 N 5.276446 5.258006 3.657842 2.862729 3.632672 9 N 2.609709 7.789481 4.735527 4.200209 4.262392 10 N 9.342447 14.868578 11.574910 11.708515 11.641091 11 C 7.215365 5.012142 4.713062 4.565296 5.118160 12 C 5.530735 5.215863 4.889895 2.988174 3.667626 13 C 4.218684 5.748778 2.999436 2.346351 3.198231 14 C 3.325396 4.906095 2.853834 1.410775 1.953272 15 C 4.576413 3.622363 2.367116 2.465593 2.542943 16 C 5.119127 2.351980 3.637064 2.781175 2.519792 17 C 6.431175 1.350537 4.098739 4.169207 3.855661 18 C 7.168288 2.377582 3.632310 5.061028 4.858209 19 C 6.802024 3.632200 2.374563 4.893068 4.872820 20 C 5.594581 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870022 2.862617 2.397746 2.691991 22 C 1.777443 6.772638 4.175252 2.859901 2.988416 23 C 1.683833 8.571404 6.592685 4.422656 4.384458 24 C 2.564040 8.717130 6.054798 4.890528 4.884568 25 C 3.991200 9.968073 7.059942 6.348487 6.317996 26 C 4.674465 11.079788 8.405851 7.290709 7.242024 27 C 6.054079 12.270821 9.423833 8.632570 8.573530 28 C 6.759225 12.458836 9.285382 9.123882 9.068801 29 C 6.316095 11.489255 8.091754 8.399321 8.358950 30 C 5.008489 10.212672 6.888418 7.015344 6.988878 31 C 8.183019 13.779562 10.530683 10.548735 10.486094 32 H 8.256149 5.244202 5.265463 5.581640 6.070507 33 H 4.972838 5.616556 5.501780 2.662112 3.334497 34 H 4.819917 2.565333 4.533023 2.427169 2.016593 35 H 8.182577 2.592578 4.546231 6.105171 5.843243 36 H 3.766336 6.151646 2.191721 3.379516 3.649098 37 H 2.418793 9.355894 7.662143 5.198876 5.118207 38 H 4.382107 11.126824 8.781941 7.130827 7.081445 39 H 6.740509 13.148491 10.446125 9.415912 9.348742 40 H 7.154249 11.831631 8.235430 9.035356 8.998312 41 H 4.965195 9.504763 5.958810 6.588734 6.579719 42 H 4.859602 6.199130 2.364751 3.300596 4.069579 43 H 3.848178 6.622588 3.922015 2.496861 3.445714 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950663 6.871205 6.001381 0.000000 10 N 15.511365 14.280232 13.489332 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440889 12 C 1.320596 2.207588 1.346200 6.761833 14.289066 13 C 3.587487 2.428089 1.438859 4.646595 12.070255 14 C 4.254593 3.351842 2.457262 3.772911 11.363029 15 C 4.241193 3.171816 2.843957 4.690662 12.118748 16 C 4.074429 3.663092 3.397271 5.664533 13.038234 17 C 4.670949 4.212176 4.344138 6.741210 13.899064 18 C 5.385318 4.399590 4.830035 6.992104 13.898207 19 C 5.483445 3.973883 4.438609 6.252029 13.071126 20 C 4.930783 3.316384 3.464515 5.099061 12.193274 21 C 5.696839 4.549710 3.748336 2.375159 9.921963 22 C 6.681120 5.786240 4.822203 1.342843 8.896296 23 C 8.424660 7.918555 6.779411 2.307127 7.766806 24 C 8.821018 7.957012 6.966187 1.336998 6.853444 25 C 10.241980 9.258555 8.326807 2.434595 5.384497 26 C 11.233702 10.408777 9.392444 3.711211 4.830688 27 C 12.553989 11.630047 10.662273 4.853895 3.507130 28 C 12.962092 11.822108 10.976677 5.054584 2.592736 29 C 12.120981 10.829854 10.087474 4.215179 3.508671 30 C 10.751108 9.511923 8.738822 2.830731 4.830483 31 C 14.366025 13.171339 12.358257 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335147 33 H 2.152455 3.232440 2.130927 6.569694 14.007939 34 H 3.911527 4.066822 3.542022 5.856933 13.250414 35 H 6.165951 5.273987 5.823753 7.947866 14.638012 36 H 6.195502 4.693527 4.159620 2.551409 9.719324 37 H 9.157274 8.823807 7.629798 3.342820 7.697672 38 H 11.076560 10.458202 9.350622 4.067962 5.631108 39 H 13.351338 12.527860 11.509970 5.817583 3.488095 40 H 12.624173 11.187244 10.554150 4.857427 3.489978 41 H 10.159926 8.781027 8.117179 2.472208 5.650379 42 H 4.212740 2.498727 2.051553 4.722694 11.907014 43 H 4.005108 3.239831 2.080960 4.566216 11.814938 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194110 1.550036 0.000000 15 C 3.960986 3.579838 2.535609 1.560245 0.000000 16 C 4.013502 3.662181 3.533698 2.555476 1.397065 17 C 4.390547 4.605593 4.663428 3.827008 2.396720 18 C 4.761485 5.381020 5.048975 4.357506 2.798297 19 C 4.685998 5.302510 4.400069 3.861028 2.428795 20 C 4.268593 4.461589 3.141486 2.585195 1.395345 21 C 5.595441 4.599425 2.495756 1.476517 2.448997 22 C 6.764370 5.482016 3.542686 2.560473 3.653140 23 C 8.770386 7.150631 5.577027 4.719065 5.889490 24 C 8.956233 7.575526 5.636079 4.780663 5.808680 25 C 10.314171 9.000896 6.955685 6.149850 7.087662 26 C 11.415709 9.958221 8.045503 7.277065 8.302396 27 C 12.680474 11.284333 9.287046 8.539452 9.501568 28 C 12.945925 11.731652 9.570380 8.826929 9.648368 29 C 11.993153 10.939212 8.681577 7.931281 8.632570 30 C 10.651946 9.568381 7.342910 6.557443 7.298007 31 C 14.317553 13.140280 10.943661 10.222018 11.003787 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989265 34 H 4.211335 3.435761 3.764977 2.778444 2.177688 35 H 5.501709 6.310897 6.118954 5.444959 3.885099 36 H 5.860967 5.208503 2.918490 2.196932 2.685163 37 H 9.609189 7.878340 6.487342 5.668140 6.855681 38 H 11.384777 9.782734 8.063907 7.316702 8.441134 39 H 13.546046 12.064801 10.153311 9.425041 10.437805 40 H 12.389418 11.489473 9.157141 8.432600 9.002820 41 H 9.953270 9.035062 6.738622 5.952902 6.553476 42 H 3.750511 3.336991 1.087640 2.183528 2.840914 43 H 4.126637 2.786643 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397984 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728791 5.031523 4.312030 3.016896 22 C 4.563523 5.759165 6.183089 5.561981 4.329901 23 C 6.532636 7.765218 8.366765 7.891486 6.708674 24 C 6.645360 7.774582 8.149216 7.504394 6.357117 25 C 7.960384 9.010205 9.269818 8.557444 7.478635 26 C 9.098349 10.193320 10.544498 9.889959 8.792901 27 C 10.329613 11.367408 11.631240 10.928894 9.883256 28 C 10.555018 11.489472 11.587852 10.798035 9.837185 29 C 9.599421 10.461393 10.447338 9.597638 8.688159 30 C 8.265189 9.178118 9.229764 8.404189 7.432386 31 C 11.918702 12.809493 12.848687 12.035676 11.123543 32 H 4.659159 4.741319 4.938094 4.948024 4.800303 33 H 4.002666 5.102843 6.035951 6.007841 5.072523 34 H 1.083585 2.134762 3.403582 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976113 4.902515 4.897513 3.942806 2.710085 37 H 7.397398 8.639128 9.318703 8.910537 7.740292 38 H 9.147833 10.312207 10.796643 10.225764 9.084227 39 H 11.221548 12.288328 12.611041 11.944508 10.882668 40 H 10.007774 10.769254 10.618269 9.710074 8.896040 41 H 7.578982 8.414846 8.354975 7.468216 6.546259 42 H 4.047063 4.994047 5.080931 4.178180 2.941279 43 H 4.386285 5.611887 6.095583 5.467337 4.175738 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423869 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013708 4.724546 3.018584 2.505791 1.402002 27 C 7.213685 5.983579 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213389 4.260744 2.791761 29 C 6.470852 5.549891 4.968604 3.755172 2.422225 30 C 5.104710 4.165476 3.793283 2.476326 1.402937 31 C 8.789197 7.742402 6.617696 5.690520 4.221561 32 H 6.510742 7.733023 9.800506 9.936062 11.271897 33 H 4.622916 5.257982 6.614565 7.217868 8.666190 34 H 3.902708 4.656427 6.332588 6.672205 8.049576 35 H 6.077919 7.198089 9.343202 9.096572 10.165084 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838677 3.488485 1.082305 2.238865 2.936776 38 H 6.192560 4.836530 2.714646 2.745041 2.168160 39 H 8.148251 6.872829 5.059929 4.653360 3.406648 40 H 6.957452 6.195830 5.915258 4.625243 3.407895 41 H 4.479331 3.779592 4.067182 2.667055 2.150912 42 H 2.683599 3.844377 6.017544 5.833348 7.025827 43 H 2.807432 3.484396 5.164169 5.366646 6.685874 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421206 2.794386 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408188 13.654354 13.866625 12.866795 11.541272 33 H 9.510047 10.866201 11.430736 10.747986 9.376479 34 H 9.074792 10.360082 10.723334 9.879692 8.525952 35 H 11.443987 12.491070 12.393579 11.229021 10.059253 36 H 6.242339 7.315933 7.307141 6.222115 4.923278 37 H 2.882026 4.213714 5.257450 5.297920 4.309669 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880632 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194689 9.349913 9.488593 8.505629 7.222521 43 H 7.651093 8.912212 9.309119 8.541176 7.218702 31 32 33 34 35 31 C 0.000000 32 H 15.222867 0.000000 33 H 12.851202 4.165214 0.000000 34 H 12.113528 4.939434 3.522841 0.000000 35 H 13.616094 5.502498 6.990103 4.269262 0.000000 36 H 8.624486 6.675667 5.406546 4.531808 5.891789 37 H 6.588694 10.656704 7.236283 7.090061 10.282927 38 H 4.579055 12.411194 9.229395 8.998329 11.725339 39 H 2.671542 14.540979 11.581042 11.185430 13.476771 40 H 2.673430 13.209371 11.385294 10.387337 11.340339 41 H 4.595657 10.793713 8.953744 7.952930 9.163408 42 H 10.812325 4.593899 3.830998 4.508119 6.114609 43 H 10.685878 5.155808 2.775913 4.419637 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592384 2.217546 0.000000 39 H 8.315427 4.660003 2.455867 0.000000 40 H 6.552667 6.323130 4.965330 4.308358 0.000000 41 H 4.121793 4.793382 4.305537 4.963725 2.482534 42 H 2.687684 6.989086 8.339829 10.265459 8.872230 43 H 3.385756 5.985321 7.572174 9.711956 9.104304 41 42 43 41 H 0.000000 42 H 6.522669 0.000000 43 H 6.748220 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400622 0.0577814 0.0549541 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566482754 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1118831015 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3435 1184. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2551 369. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 5 cycles NFock= 5 Conv=0.84D-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 -0.000000418 -0.000000109 -0.000000316 2 9 -0.000000055 0.000001212 0.000000007 3 9 0.000000452 0.000000109 0.000000319 4 8 -0.000000309 0.000000161 -0.000000235 5 1 -0.000000376 0.000000357 -0.000000246 6 7 -0.000000295 0.000000198 -0.000000194 7 7 0.000000110 0.000000093 0.000000049 8 7 -0.000000106 -0.000000044 -0.000000048 9 7 0.000000043 -0.000000216 0.000000016 10 7 0.000000356 -0.000000815 0.000000220 11 6 -0.000000051 0.000000235 -0.000000012 12 6 -0.000000329 0.000000052 -0.000000251 13 6 -0.000000032 -0.000000158 -0.000000037 14 6 -0.000000073 0.000000036 0.000000031 15 6 0.000000094 0.000000479 0.000000059 16 6 -0.000000069 0.000000650 -0.000000038 17 6 0.000000029 0.000000908 0.000000028 18 6 0.000000343 0.000000946 0.000000271 19 6 0.000000501 0.000000632 0.000000400 20 6 0.000000357 0.000000461 0.000000260 21 6 0.000000056 -0.000000028 -0.000000018 22 6 -0.000000097 -0.000000099 -0.000000049 23 6 -0.000000390 -0.000000203 -0.000000281 24 6 -0.000000140 -0.000000327 -0.000000031 25 6 -0.000000018 -0.000000394 -0.000000067 26 6 -0.000000183 -0.000000513 -0.000000181 27 6 -0.000000088 -0.000000656 -0.000000090 28 6 0.000000182 -0.000000630 0.000000068 29 6 0.000000339 -0.000000474 0.000000191 30 6 0.000000236 -0.000000406 0.000000158 31 6 0.000000254 -0.000000702 0.000000232 32 1 0.000000048 0.000000302 0.000000041 33 1 -0.000000505 0.000000018 -0.000000349 34 1 -0.000000277 0.000000669 -0.000000172 35 1 0.000000409 0.000001168 0.000000326 36 1 0.000000253 -0.000000011 0.000000183 37 1 -0.000000547 -0.000000318 -0.000000404 38 1 -0.000000399 -0.000000563 -0.000000292 39 1 -0.000000224 -0.000000748 -0.000000170 40 1 0.000000539 -0.000000459 0.000000373 41 1 0.000000364 -0.000000273 0.000000253 42 1 0.000000154 -0.000000207 0.000000113 43 1 -0.000000137 -0.000000333 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000013 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 26 32 DE= 1.09D-11 DEPred=-2.00D-12 R=-5.46D+00 Trust test=-5.46D+00 RLast= 1.69D-05 DXMaxT set to 9.57D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00335 0.00545 0.00649 0.01096 Eigenvalues --- 0.01293 0.01456 0.01563 0.01584 0.01795 Eigenvalues --- 0.01823 0.01849 0.01889 0.02017 0.02062 Eigenvalues --- 0.02078 0.02102 0.02124 0.02128 0.02165 Eigenvalues --- 0.02167 0.02182 0.02195 0.02200 0.02238 Eigenvalues --- 0.02283 0.02341 0.02423 0.02447 0.02469 Eigenvalues --- 0.02555 0.03848 0.04560 0.05379 0.05504 Eigenvalues --- 0.05629 0.06408 0.06629 0.07116 0.07396 Eigenvalues --- 0.07910 0.08446 0.09189 0.11800 0.12789 Eigenvalues --- 0.15159 0.15602 0.15860 0.15870 0.15970 Eigenvalues --- 0.15999 0.16001 0.16006 0.16025 0.16105 Eigenvalues --- 0.16149 0.16629 0.19197 0.21112 0.22015 Eigenvalues --- 0.22932 0.23090 0.23373 0.23707 0.23830 Eigenvalues --- 0.24047 0.24475 0.24693 0.24819 0.24955 Eigenvalues --- 0.25071 0.25480 0.25876 0.26055 0.26499 Eigenvalues --- 0.26956 0.29538 0.32653 0.33892 0.34329 Eigenvalues --- 0.34460 0.34911 0.35025 0.35269 0.35290 Eigenvalues --- 0.35310 0.35384 0.35427 0.35585 0.35753 Eigenvalues --- 0.35881 0.36063 0.36409 0.37373 0.40228 Eigenvalues --- 0.40918 0.41212 0.41316 0.41709 0.42353 Eigenvalues --- 0.43480 0.43879 0.44652 0.45008 0.45428 Eigenvalues --- 0.45943 0.46554 0.46640 0.46931 0.48451 Eigenvalues --- 0.48799 0.51474 0.52056 0.52276 0.52946 Eigenvalues --- 0.53647 0.54458 0.55069 0.56373 0.57093 Eigenvalues --- 0.59992 0.67004 1.26171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.90998434D-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: 0.72758 0.27242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 -0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 0.00000 0.00000 0.00000 0.00000 3.18198 R3 2.55214 -0.00000 -0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 -0.00000 -0.00000 0.00000 -0.00000 2.60019 R5 1.82756 0.00000 -0.00000 0.00000 0.00000 1.82756 R6 2.66598 -0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49557 -0.00000 -0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 0.00000 -0.00000 0.00000 0.00000 2.54395 R12 2.71905 -0.00000 -0.00000 -0.00000 -0.00000 2.71905 R13 2.53761 -0.00000 -0.00000 -0.00000 -0.00000 2.53760 R14 2.52656 0.00000 0.00000 0.00000 0.00000 2.52656 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92914 -0.00000 -0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94843 0.00000 0.00000 0.00000 0.00000 2.94844 R22 2.79021 -0.00000 0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 0.00000 0.00000 0.00000 0.00000 2.62394 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64146 0.00000 0.00000 0.00000 0.00000 2.64146 R28 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R29 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R30 2.58858 -0.00000 -0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65719 -0.00000 0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 -0.00000 0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R39 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R40 2.64900 0.00000 0.00000 -0.00000 0.00000 2.64900 R41 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R42 2.65066 0.00000 0.00000 0.00000 0.00000 2.65066 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R46 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 -0.00000 -0.00000 -0.00000 -0.00000 1.55084 A2 1.90292 -0.00000 -0.00000 -0.00000 -0.00000 1.90292 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78475 -0.00000 -0.00000 0.00000 0.00000 1.78475 A5 1.91695 0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 0.00000 -0.00000 0.00000 0.00000 2.24793 A8 1.95546 0.00000 0.00000 0.00000 0.00000 1.95546 A9 2.01093 0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 0.00000 -0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 0.00000 0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 0.00000 -0.00000 0.00000 0.00000 1.91698 A18 1.92903 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A20 1.91761 -0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 0.00000 -0.00000 0.00000 0.00000 1.82799 A22 1.95608 0.00000 0.00000 0.00000 0.00000 1.95608 A23 1.95947 -0.00000 0.00000 0.00000 0.00000 1.95947 A24 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A25 1.93866 0.00000 -0.00000 0.00000 0.00000 1.93866 A26 1.87569 0.00000 -0.00000 0.00000 0.00000 1.87569 A27 2.08503 -0.00000 -0.00000 -0.00000 -0.00000 2.08503 A28 2.12782 0.00000 -0.00000 0.00000 0.00000 2.12782 A29 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 A30 2.07210 -0.00000 0.00000 0.00000 0.00000 2.07210 A31 2.13396 0.00000 -0.00000 0.00000 0.00000 2.13396 A32 2.07548 -0.00000 -0.00000 -0.00000 -0.00000 2.07548 A33 2.06526 0.00000 0.00000 0.00000 0.00000 2.06526 A34 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A35 2.12661 -0.00000 -0.00000 -0.00000 -0.00000 2.12661 A36 2.07786 0.00000 -0.00000 0.00000 -0.00000 2.07786 A37 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 A38 2.14283 0.00000 0.00000 0.00000 0.00000 2.14283 A39 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 A41 2.08952 0.00000 0.00000 -0.00000 0.00000 2.08952 A42 2.14477 -0.00000 -0.00000 -0.00000 -0.00000 2.14477 A43 2.22103 0.00000 -0.00000 0.00000 0.00000 2.22103 A44 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A45 2.01464 -0.00000 0.00000 -0.00000 -0.00000 2.01464 A46 1.96832 -0.00000 -0.00000 -0.00000 -0.00000 1.96832 A47 2.19500 -0.00000 -0.00000 -0.00000 -0.00000 2.19500 A48 2.11840 0.00000 0.00000 0.00000 0.00000 2.11840 A49 1.95202 0.00000 0.00000 0.00000 0.00000 1.95202 A50 2.10121 -0.00000 -0.00000 -0.00000 -0.00000 2.10121 A51 2.22988 -0.00000 0.00000 0.00000 0.00000 2.22988 A52 1.99806 -0.00000 -0.00000 -0.00000 -0.00000 1.99806 A53 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A54 2.18572 0.00000 0.00000 0.00000 0.00000 2.18572 A55 2.12123 -0.00000 0.00000 -0.00000 0.00000 2.12123 A56 2.07883 0.00000 -0.00000 0.00000 0.00000 2.07883 A57 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A58 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A59 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A60 2.07083 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3.13624 0.00000 -0.00000 0.00000 0.00000 3.13624 D60 -0.04810 0.00000 -0.00000 -0.00000 -0.00000 -0.04810 D61 0.05479 -0.00000 0.00000 -0.00000 -0.00000 0.05479 D62 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D63 -3.10513 -0.00000 -0.00000 -0.00000 -0.00000 -3.10513 D64 0.07873 0.00000 0.00000 0.00000 0.00000 0.07873 D65 0.07982 -0.00000 0.00000 0.00000 0.00000 0.07982 D66 -3.01951 0.00000 0.00000 0.00000 0.00000 -3.01951 D67 -0.03502 -0.00000 0.00000 0.00000 0.00000 -0.03502 D68 3.06224 -0.00000 -0.00000 -0.00000 -0.00000 3.06224 D69 3.04960 -0.00000 -0.00000 0.00000 0.00000 3.04960 D70 -0.04037 -0.00000 -0.00000 -0.00000 -0.00000 -0.04037 D71 0.06220 -0.00000 0.00000 0.00000 0.00000 0.06220 D72 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D73 -3.07063 -0.00000 -0.00000 0.00000 0.00000 -3.07063 D74 0.00848 -0.00000 0.00000 0.00000 0.00000 0.00848 D75 0.00557 0.00000 -0.00000 -0.00000 -0.00000 0.00557 D76 3.13509 0.00000 0.00000 -0.00000 0.00000 3.13509 D77 -3.12243 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-0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D97 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D98 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D101 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D102 -0.00182 0.00000 0.00000 -0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 -0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.883989D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180807 5.337590 7.760667 2 9 0 -0.065328 7.398027 1.234113 3 9 0 2.941081 10.139645 4.857083 4 8 0 2.665803 5.910225 5.075258 5 1 0 1.717741 5.731096 5.009070 6 7 0 4.865927 6.190697 1.581533 7 7 0 4.824227 8.209442 2.603032 8 7 0 4.673126 7.214987 3.505715 9 7 0 1.849998 7.718109 8.777659 10 7 0 -0.031878 9.146387 15.999502 11 6 0 4.939201 7.543434 1.468846 12 6 0 4.689472 6.023390 2.879549 13 6 0 4.375555 7.505595 4.883144 14 6 0 2.865273 7.303769 5.167618 15 6 0 2.033321 8.086904 4.105112 16 6 0 1.298530 7.379792 3.150195 17 6 0 0.637459 8.089868 2.156824 18 6 0 0.641872 9.487223 2.121821 19 6 0 1.402810 10.181018 3.048613 20 6 0 2.095284 9.476732 3.997753 21 6 0 2.499602 7.834536 6.496028 22 6 0 2.164469 7.109591 7.622653 23 6 0 1.772718 5.494185 9.386777 24 6 0 1.638386 6.841804 9.765017 25 6 0 1.282458 7.313120 11.110283 26 6 0 1.203326 6.432866 12.198631 27 6 0 0.864381 6.900227 13.459532 28 6 0 0.600943 8.264503 13.644911 29 6 0 0.679906 9.154695 12.563797 30 6 0 1.019187 8.676847 11.308195 31 6 0 0.251998 8.750665 14.943453 32 1 0 5.089533 8.052570 0.526567 33 1 0 4.570672 5.088822 3.406843 34 1 0 1.273423 6.296787 3.125131 35 1 0 0.009680 9.985089 1.385596 36 1 0 2.496901 8.912404 6.617829 37 1 0 1.634130 4.615687 10.003558 38 1 0 1.414644 5.375967 12.075106 39 1 0 0.805688 6.217452 14.300495 40 1 0 0.474616 10.209437 12.714180 41 1 0 1.082860 9.354941 10.464102 42 1 0 4.665405 8.536158 5.075211 43 1 0 4.939793 6.833721 5.533995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203224 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817901 4.495364 4.577660 0.967104 0.000000 6 N 6.791123 5.088774 5.479822 4.138276 4.676571 7 N 6.468106 5.141992 3.514637 4.007131 4.645586 8 N 5.276447 5.258006 3.657842 2.862729 3.632672 9 N 2.609709 7.789481 4.735527 4.200209 4.262391 10 N 9.342447 14.868578 11.574910 11.708515 11.641091 11 C 7.215366 5.012141 4.713062 4.565296 5.118160 12 C 5.530735 5.215862 4.889895 2.988173 3.667626 13 C 4.218685 5.748777 2.999436 2.346351 3.198231 14 C 3.325396 4.906095 2.853834 1.410775 1.953271 15 C 4.576413 3.622363 2.367116 2.465593 2.542943 16 C 5.119126 2.351980 3.637064 2.781175 2.519792 17 C 6.431175 1.350537 4.098739 4.169207 3.855661 18 C 7.168288 2.377582 3.632310 5.061028 4.858209 19 C 6.802024 3.632200 2.374563 4.893068 4.872820 20 C 5.594581 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870022 2.862617 2.397746 2.691991 22 C 1.777442 6.772638 4.175252 2.859901 2.988416 23 C 1.683833 8.571404 6.592685 4.422656 4.384458 24 C 2.564040 8.717130 6.054798 4.890528 4.884568 25 C 3.991200 9.968073 7.059942 6.348487 6.317996 26 C 4.674465 11.079787 8.405851 7.290709 7.242023 27 C 6.054079 12.270820 9.423833 8.632570 8.573529 28 C 6.759225 12.458836 9.285382 9.123882 9.068801 29 C 6.316095 11.489256 8.091753 8.399321 8.358950 30 C 5.008489 10.212673 6.888418 7.015344 6.988878 31 C 8.183019 13.779562 10.530683 10.548735 10.486094 32 H 8.256150 5.244201 5.265463 5.581640 6.070507 33 H 4.972839 5.616554 5.501780 2.662112 3.334496 34 H 4.819917 2.565333 4.533023 2.427169 2.016594 35 H 8.182577 2.592578 4.546232 6.105171 5.843243 36 H 3.766336 6.151646 2.191722 3.379516 3.649098 37 H 2.418793 9.355893 7.662143 5.198876 5.118207 38 H 4.382107 11.126822 8.781941 7.130827 7.081444 39 H 6.740509 13.148489 10.446125 9.415912 9.348741 40 H 7.154249 11.831632 8.235429 9.035356 8.998313 41 H 4.965195 9.504765 5.958810 6.588734 6.579720 42 H 4.859603 6.199130 2.364751 3.300596 4.069579 43 H 3.848179 6.622588 3.922015 2.496861 3.445714 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950663 6.871205 6.001381 0.000000 10 N 15.511365 14.280232 13.489332 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440889 12 C 1.320596 2.207588 1.346200 6.761833 14.289067 13 C 3.587486 2.428089 1.438859 4.646595 12.070256 14 C 4.254592 3.351842 2.457262 3.772911 11.363029 15 C 4.241192 3.171816 2.843956 4.690662 12.118748 16 C 4.074428 3.663092 3.397271 5.664533 13.038234 17 C 4.670948 4.212176 4.344137 6.741210 13.899064 18 C 5.385317 4.399589 4.830034 6.992104 13.898206 19 C 5.483444 3.973883 4.438608 6.252029 13.071126 20 C 4.930782 3.316384 3.464515 5.099061 12.193274 21 C 5.696838 4.549710 3.748336 2.375159 9.921963 22 C 6.681120 5.786240 4.822203 1.342843 8.896296 23 C 8.424661 7.918555 6.779411 2.307127 7.766806 24 C 8.821019 7.957012 6.966188 1.336998 6.853444 25 C 10.241980 9.258555 8.326807 2.434595 5.384497 26 C 11.233702 10.408778 9.392445 3.711211 4.830688 27 C 12.553990 11.630048 10.662274 4.853896 3.507130 28 C 12.962093 11.822108 10.976678 5.054584 2.592736 29 C 12.120981 10.829854 10.087474 4.215179 3.508672 30 C 10.751107 9.511922 8.738822 2.830731 4.830483 31 C 14.366025 13.171339 12.358257 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335147 33 H 2.152455 3.232440 2.130927 6.569694 14.007940 34 H 3.911526 4.066823 3.542021 5.856933 13.250413 35 H 6.165949 5.273987 5.823753 7.947866 14.638012 36 H 6.195502 4.693527 4.159619 2.551409 9.719324 37 H 9.157275 8.823807 7.629798 3.342820 7.697673 38 H 11.076561 10.458203 9.350624 4.067962 5.631108 39 H 13.351339 12.527862 11.509971 5.817583 3.488095 40 H 12.624172 11.187243 10.554149 4.857426 3.489979 41 H 10.159925 8.781026 8.117178 2.472208 5.650379 42 H 4.212740 2.498727 2.051553 4.722694 11.907014 43 H 4.005108 3.239831 2.080960 4.566216 11.814939 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194110 1.550036 0.000000 15 C 3.960985 3.579837 2.535609 1.560245 0.000000 16 C 4.013502 3.662180 3.533698 2.555476 1.397065 17 C 4.390546 4.605592 4.663428 3.827008 2.396720 18 C 4.761485 5.381019 5.048975 4.357506 2.798297 19 C 4.685998 5.302509 4.400068 3.861028 2.428795 20 C 4.268593 4.461588 3.141486 2.585195 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448997 22 C 6.764370 5.482016 3.542686 2.560473 3.653140 23 C 8.770386 7.150631 5.577028 4.719065 5.889490 24 C 8.956234 7.575526 5.636079 4.780663 5.808680 25 C 10.314171 9.000896 6.955685 6.149850 7.087662 26 C 11.415709 9.958221 8.045504 7.277065 8.302396 27 C 12.680474 11.284334 9.287047 8.539452 9.501568 28 C 12.945925 11.731652 9.570381 8.826929 9.648368 29 C 11.993152 10.939211 8.681577 7.931281 8.632570 30 C 10.651945 9.568380 7.342909 6.557443 7.298007 31 C 14.317553 13.140281 10.943661 10.222018 11.003786 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989264 34 H 4.211335 3.435760 3.764977 2.778444 2.177688 35 H 5.501708 6.310896 6.118954 5.444959 3.885099 36 H 5.860967 5.208503 2.918489 2.196932 2.685163 37 H 9.609189 7.878340 6.487343 5.668140 6.855681 38 H 11.384778 9.782736 8.063909 7.316702 8.441134 39 H 13.546047 12.064802 10.153313 9.425042 10.437804 40 H 12.389417 11.489472 9.157140 8.432600 9.002820 41 H 9.953269 9.035061 6.738621 5.952902 6.553476 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786643 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397984 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728791 5.031523 4.312030 3.016896 22 C 4.563523 5.759165 6.183089 5.561981 4.329901 23 C 6.532636 7.765217 8.366764 7.891486 6.708674 24 C 6.645360 7.774581 8.149216 7.504394 6.357117 25 C 7.960384 9.010205 9.269818 8.557444 7.478635 26 C 9.098348 10.193319 10.544498 9.889958 8.792901 27 C 10.329613 11.367407 11.631240 10.928894 9.883256 28 C 10.555018 11.489472 11.587852 10.798034 9.837185 29 C 9.599421 10.461393 10.447338 9.597638 8.688159 30 C 8.265190 9.178118 9.229764 8.404189 7.432386 31 C 11.918702 12.809493 12.848687 12.035676 11.123543 32 H 4.659158 4.741318 4.938093 4.948023 4.800302 33 H 4.002665 5.102842 6.035950 6.007840 5.072522 34 H 1.083585 2.134762 3.403582 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902515 4.897513 3.942806 2.710085 37 H 7.397398 8.639127 9.318702 8.910537 7.740291 38 H 9.147832 10.312206 10.796642 10.225763 9.084227 39 H 11.221547 12.288327 12.611040 11.944508 10.882668 40 H 10.007775 10.769255 10.618269 9.710074 8.896040 41 H 7.578982 8.414848 8.354976 7.468216 6.546259 42 H 4.047062 4.994047 5.080931 4.178180 2.941279 43 H 4.386285 5.611886 6.095583 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423869 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013708 4.724546 3.018584 2.505791 1.402002 27 C 7.213685 5.983579 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213389 4.260744 2.791761 29 C 6.470852 5.549891 4.968604 3.755172 2.422225 30 C 5.104710 4.165476 3.793283 2.476326 1.402937 31 C 8.789197 7.742402 6.617696 5.690520 4.221561 32 H 6.510742 7.733023 9.800506 9.936062 11.271897 33 H 4.622915 5.257982 6.614566 7.217868 8.666190 34 H 3.902708 4.656427 6.332588 6.672205 8.049575 35 H 6.077920 7.198089 9.343201 9.096572 10.165083 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838677 3.488485 1.082305 2.238865 2.936776 38 H 6.192560 4.836531 2.714646 2.745041 2.168160 39 H 8.148251 6.872829 5.059929 4.653360 3.406648 40 H 6.957452 6.195830 5.915258 4.625243 3.407895 41 H 4.479330 3.779592 4.067182 2.667055 2.150912 42 H 2.683598 3.844377 6.017544 5.833349 7.025828 43 H 2.807432 3.484396 5.164170 5.366647 6.685874 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421206 2.794386 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408188 13.654354 13.866626 12.866794 11.541272 33 H 9.510048 10.866202 11.430736 10.747986 9.376478 34 H 9.074791 10.360081 10.723334 9.879692 8.525952 35 H 11.443986 12.491069 12.393579 11.229022 10.059253 36 H 6.242339 7.315933 7.307141 6.222115 4.923278 37 H 2.882026 4.213714 5.257450 5.297920 4.309669 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880632 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194690 9.349914 9.488593 8.505628 7.222520 43 H 7.651094 8.912213 9.309120 8.541175 7.218702 31 32 33 34 35 31 C 0.000000 32 H 15.222867 0.000000 33 H 12.851203 4.165214 0.000000 34 H 12.113528 4.939434 3.522839 0.000000 35 H 13.616093 5.502497 6.990101 4.269262 0.000000 36 H 8.624486 6.675667 5.406546 4.531808 5.891789 37 H 6.588694 10.656704 7.236283 7.090061 10.282926 38 H 4.579055 12.411195 9.229396 8.998328 11.725338 39 H 2.671542 14.540980 11.581043 11.185429 13.476770 40 H 2.673430 13.209370 11.385293 10.387338 11.340340 41 H 4.595657 10.793712 8.953743 7.952931 9.163410 42 H 10.812325 4.593898 3.830998 4.508119 6.114608 43 H 10.685878 5.155808 2.775914 4.419637 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592385 2.217546 0.000000 39 H 8.315427 4.660003 2.455866 0.000000 40 H 6.552666 6.323130 4.965330 4.308358 0.000000 41 H 4.121792 4.793383 4.305537 4.963725 2.482534 42 H 2.687683 6.989086 8.339831 10.265461 8.872228 43 H 3.385756 5.985322 7.572176 9.711958 9.104303 41 42 43 41 H 0.000000 42 H 6.522667 0.000000 43 H 6.748218 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400623 0.0577814 0.0549541 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566742515 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119090753 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1751. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3306 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1751. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2909 1778. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 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 -0.000000424 -0.000000134 -0.000000313 2 9 -0.000000061 0.000001212 0.000000002 3 9 0.000000494 0.000000134 0.000000354 4 8 -0.000000326 0.000000160 -0.000000228 5 1 -0.000000384 0.000000342 -0.000000249 6 7 -0.000000276 0.000000201 -0.000000204 7 7 0.000000081 0.000000082 0.000000057 8 7 -0.000000100 -0.000000029 -0.000000063 9 7 0.000000029 -0.000000183 0.000000016 10 7 0.000000359 -0.000000825 0.000000210 11 6 -0.000000036 0.000000214 -0.000000012 12 6 -0.000000329 0.000000066 -0.000000239 13 6 -0.000000033 -0.000000162 -0.000000026 14 6 -0.000000053 0.000000091 -0.000000042 15 6 0.000000065 0.000000415 0.000000045 16 6 -0.000000063 0.000000684 -0.000000022 17 6 0.000000066 0.000000950 0.000000078 18 6 0.000000353 0.000000957 0.000000289 19 6 0.000000471 0.000000580 0.000000347 20 6 0.000000306 0.000000436 0.000000229 21 6 0.000000054 -0.000000015 -0.000000008 22 6 -0.000000099 -0.000000092 -0.000000029 23 6 -0.000000389 -0.000000250 -0.000000271 24 6 -0.000000118 -0.000000312 -0.000000085 25 6 -0.000000025 -0.000000399 -0.000000037 26 6 -0.000000140 -0.000000521 -0.000000150 27 6 -0.000000036 -0.000000657 -0.000000083 28 6 0.000000178 -0.000000630 0.000000070 29 6 0.000000288 -0.000000475 0.000000190 30 6 0.000000188 -0.000000392 0.000000139 31 6 0.000000252 -0.000000693 0.000000241 32 1 0.000000052 0.000000303 0.000000043 33 1 -0.000000501 0.000000017 -0.000000352 34 1 -0.000000274 0.000000682 -0.000000169 35 1 0.000000425 0.000001159 0.000000340 36 1 0.000000250 -0.000000009 0.000000182 37 1 -0.000000548 -0.000000321 -0.000000400 38 1 -0.000000363 -0.000000553 -0.000000289 39 1 -0.000000189 -0.000000740 -0.000000165 40 1 0.000000507 -0.000000464 0.000000366 41 1 0.000000331 -0.000000278 0.000000242 42 1 0.000000164 -0.000000216 0.000000113 43 1 -0.000000145 -0.000000336 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000049 Search for a local minimum. Step number 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 26 33 Trust test= 0.00D+00 RLast= 4.95D-06 DXMaxT set to 9.57D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00335 0.00545 0.00662 0.01086 Eigenvalues --- 0.01297 0.01441 0.01543 0.01571 0.01790 Eigenvalues --- 0.01797 0.01831 0.01933 0.02017 0.02062 Eigenvalues --- 0.02080 0.02092 0.02124 0.02128 0.02164 Eigenvalues --- 0.02166 0.02179 0.02196 0.02201 0.02218 Eigenvalues --- 0.02279 0.02343 0.02424 0.02450 0.02473 Eigenvalues --- 0.02558 0.03880 0.04555 0.05389 0.05485 Eigenvalues --- 0.05641 0.06421 0.06605 0.07129 0.07382 Eigenvalues --- 0.07872 0.08446 0.09178 0.11811 0.12792 Eigenvalues --- 0.15119 0.15579 0.15856 0.15864 0.15969 Eigenvalues --- 0.15999 0.16001 0.16006 0.16025 0.16101 Eigenvalues --- 0.16146 0.16595 0.19015 0.21165 0.22015 Eigenvalues --- 0.22890 0.23060 0.23372 0.23714 0.23859 Eigenvalues --- 0.24050 0.24461 0.24707 0.24818 0.24962 Eigenvalues --- 0.25067 0.25491 0.25875 0.26062 0.26527 Eigenvalues --- 0.26922 0.29537 0.32652 0.33887 0.34344 Eigenvalues --- 0.34452 0.34910 0.35026 0.35272 0.35291 Eigenvalues --- 0.35311 0.35385 0.35425 0.35583 0.35752 Eigenvalues --- 0.35865 0.36063 0.36392 0.37344 0.40189 Eigenvalues --- 0.40910 0.41250 0.41317 0.41727 0.42356 Eigenvalues --- 0.43580 0.43821 0.44662 0.44943 0.45429 Eigenvalues --- 0.45935 0.46541 0.46626 0.46944 0.48414 Eigenvalues --- 0.48739 0.51441 0.52084 0.52303 0.53005 Eigenvalues --- 0.53612 0.54347 0.55132 0.56337 0.57184 Eigenvalues --- 0.59972 0.66888 1.26203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.45214786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09293 0.90707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 -0.00000 0.00000 3.35888 R2 3.18198 0.00000 -0.00000 0.00000 0.00000 3.18198 R3 2.55214 -0.00000 0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 0.00000 0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 0.00000 -0.00000 0.00000 0.00000 1.82756 R6 2.66598 -0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49557 -0.00000 0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 0.00000 -0.00000 0.00000 0.00000 2.54395 R12 2.71905 0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 0.00000 0.00000 -0.00000 0.00000 2.53760 R14 2.52656 0.00000 -0.00000 0.00000 0.00000 2.52656 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 -0.00000 -0.00000 0.00000 -0.00000 2.04380 R17 2.04018 0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 -0.00000 0.00000 -0.00000 0.00000 2.92914 R19 2.05534 0.00000 -0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94844 0.00000 -0.00000 0.00000 0.00000 2.94844 R22 2.79021 0.00000 0.00000 -0.00000 0.00000 2.79021 R23 2.64007 -0.00000 -0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 -0.00000 -0.00000 0.00000 0.00000 2.04768 R27 2.64146 -0.00000 -0.00000 0.00000 0.00000 2.64146 R28 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 -0.00000 0.00000 0.00000 2.06107 R30 2.58858 -0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 -0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R33 2.65719 -0.00000 0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 -0.00000 0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 -0.00000 -0.00000 0.00000 0.00000 2.62065 R39 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R40 2.64900 0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.65066 0.00000 -0.00000 0.00000 0.00000 2.65066 R43 2.70193 0.00000 -0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 0.00000 -0.00000 0.00000 2.61847 R45 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R46 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90292 -0.00000 0.00000 -0.00000 -0.00000 1.90292 A3 1.78723 -0.00000 -0.00000 0.00000 0.00000 1.78723 A4 1.78475 -0.00000 -0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 -0.00000 0.00000 0.00000 0.00000 1.91695 A6 2.11052 0.00000 0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 -0.00000 -0.00000 0.00000 0.00000 2.24793 A8 1.95546 -0.00000 -0.00000 0.00000 -0.00000 1.95546 A9 2.01093 0.00000 0.00000 -0.00000 0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 -0.00000 -0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A16 1.88106 0.00000 0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 -0.00000 0.00000 0.00000 1.91698 A18 1.92903 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A20 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A21 1.82799 -0.00000 -0.00000 0.00000 0.00000 1.82799 A22 1.95608 0.00000 -0.00000 0.00000 0.00000 1.95608 A23 1.95947 -0.00000 -0.00000 0.00000 0.00000 1.95947 A24 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A25 1.93866 0.00000 -0.00000 -0.00000 -0.00000 1.93866 A26 1.87569 -0.00000 -0.00000 0.00000 0.00000 1.87569 A27 2.08503 0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12782 -0.00000 -0.00000 -0.00000 -0.00000 2.12782 A29 2.06565 -0.00000 -0.00000 0.00000 0.00000 2.06565 A30 2.07210 -0.00000 -0.00000 0.00000 0.00000 2.07210 A31 2.13396 0.00000 -0.00000 -0.00000 -0.00000 2.13396 A32 2.07548 0.00000 0.00000 0.00000 0.00000 2.07548 A33 2.06526 0.00000 -0.00000 0.00000 0.00000 2.06526 A34 2.09052 -0.00000 -0.00000 0.00000 0.00000 2.09052 A35 2.12661 0.00000 0.00000 -0.00000 -0.00000 2.12661 A36 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A37 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 A38 2.14283 -0.00000 -0.00000 0.00000 0.00000 2.14283 A39 2.07568 0.00000 -0.00000 0.00000 0.00000 2.07568 A40 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 A41 2.08952 0.00000 -0.00000 0.00000 0.00000 2.08952 A42 2.14477 0.00000 0.00000 -0.00000 -0.00000 2.14477 A43 2.22103 -0.00000 -0.00000 -0.00000 -0.00000 2.22103 A44 2.04748 0.00000 -0.00000 0.00000 0.00000 2.04748 A45 2.01464 0.00000 0.00000 -0.00000 0.00000 2.01464 A46 1.96832 0.00000 0.00000 -0.00000 -0.00000 1.96832 A47 2.19500 -0.00000 0.00000 -0.00000 -0.00000 2.19500 A48 2.11840 0.00000 -0.00000 0.00000 0.00000 2.11840 A49 1.95202 0.00000 -0.00000 0.00000 0.00000 1.95202 A50 2.10121 -0.00000 0.00000 -0.00000 0.00000 2.10121 A51 2.22988 -0.00000 -0.00000 0.00000 -0.00000 2.22988 A52 1.99806 0.00000 0.00000 -0.00000 0.00000 1.99806 A53 2.09934 0.00000 0.00000 -0.00000 0.00000 2.09934 A54 2.18572 -0.00000 -0.00000 0.00000 -0.00000 2.18572 A55 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A56 2.07883 0.00000 -0.00000 0.00000 0.00000 2.07883 A57 2.08312 0.00000 0.00000 -0.00000 0.00000 2.08312 A58 2.10367 0.00000 -0.00000 0.00000 0.00000 2.10367 A59 2.10864 -0.00000 -0.00000 0.00000 -0.00000 2.10864 A60 2.07083 -0.00000 0.00000 -0.00000 0.00000 2.07083 A61 2.08767 -0.00000 -0.00000 -0.00000 -0.00000 2.08767 A62 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A63 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A64 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A65 2.09081 -0.00000 -0.00000 0.00000 -0.00000 2.09081 A66 2.09202 0.00000 -0.00000 0.00000 0.00000 2.09202 A67 2.08673 -0.00000 -0.00000 -0.00000 -0.00000 2.08673 A68 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A69 2.10268 0.00000 -0.00000 0.00000 0.00000 2.10268 A70 2.10482 -0.00000 -0.00000 0.00000 0.00000 2.10482 A71 2.07936 0.00000 -0.00000 0.00000 0.00000 2.07936 A72 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D1 -0.00816 -0.00000 -0.00000 0.00000 -0.00000 -0.00816 D2 3.07558 -0.00000 -0.00000 -0.00000 -0.00000 3.07558 D3 0.00147 0.00000 0.00000 -0.00000 0.00000 0.00147 D4 3.13060 0.00000 -0.00000 -0.00000 -0.00000 3.13060 D5 -2.88270 0.00000 -0.00000 -0.00000 -0.00000 -2.88270 D6 -0.81807 -0.00000 0.00000 -0.00000 -0.00000 -0.81807 D7 1.29505 -0.00000 -0.00000 -0.00000 -0.00000 1.29505 D8 0.00335 0.00000 -0.00000 0.00000 0.00000 0.00335 D9 3.13563 -0.00000 -0.00000 0.00000 0.00000 3.13563 D10 -0.01073 -0.00000 0.00000 -0.00000 -0.00000 -0.01073 D11 3.13055 0.00000 0.00000 -0.00000 0.00000 3.13055 D12 -0.01168 -0.00000 -0.00000 0.00000 -0.00000 -0.01168 D13 -3.03076 -0.00000 -0.00000 0.00000 -0.00000 -3.03076 D14 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00515 D15 -3.12731 0.00000 0.00000 -0.00000 0.00000 -3.12731 D16 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D17 -3.12643 0.00000 -0.00000 0.00000 -0.00000 -3.12643 D18 3.02153 0.00000 0.00000 -0.00000 0.00000 3.02153 D19 -0.11977 0.00000 0.00000 -0.00000 0.00000 -0.11977 D20 1.75482 0.00000 -0.00000 0.00000 -0.00000 1.75482 D21 -0.35507 0.00000 -0.00000 0.00000 0.00000 -0.35507 D22 -2.44382 0.00000 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-0.00000 0.07157 D59 3.13624 -0.00000 -0.00000 -0.00000 -0.00000 3.13624 D60 -0.04810 0.00000 0.00000 0.00000 0.00000 -0.04810 D61 0.05479 0.00000 0.00000 -0.00000 -0.00000 0.05479 D62 -3.12956 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D63 -3.10513 0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.07873 0.00000 -0.00000 0.00000 0.00000 0.07873 D65 0.07982 -0.00000 -0.00000 -0.00000 -0.00000 0.07982 D66 -3.01951 -0.00000 -0.00000 0.00000 -0.00000 -3.01951 D67 -0.03502 -0.00000 -0.00000 0.00000 0.00000 -0.03502 D68 3.06224 0.00000 0.00000 -0.00000 0.00000 3.06224 D69 3.04960 -0.00000 -0.00000 0.00000 0.00000 3.04960 D70 -0.04037 0.00000 0.00000 -0.00000 0.00000 -0.04037 D71 0.06220 0.00000 -0.00000 -0.00000 -0.00000 0.06220 D72 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D73 -3.07063 0.00000 -0.00000 0.00000 0.00000 -3.07063 D74 0.00848 0.00000 -0.00000 -0.00000 -0.00000 0.00848 D75 0.00557 -0.00000 0.00000 -0.00000 0.00000 0.00557 D76 3.13509 -0.00000 -0.00000 0.00000 -0.00000 3.13509 D77 -3.12243 0.00000 0.00000 -0.00000 0.00000 -3.12243 D78 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D79 -3.01340 0.00000 0.00000 -0.00000 0.00000 -3.01339 D80 0.12556 0.00000 0.00000 -0.00000 0.00000 0.12556 D81 0.14092 0.00000 0.00000 -0.00000 0.00000 0.14092 D82 -3.00331 0.00000 0.00000 -0.00000 0.00000 -3.00331 D83 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D84 0.01126 0.00000 0.00000 -0.00000 0.00000 0.01126 D85 0.00354 -0.00000 0.00000 -0.00000 0.00000 0.00354 D86 -3.12768 0.00000 0.00000 -0.00000 0.00000 -3.12768 D87 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D88 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D89 -0.00331 -0.00000 -0.00000 0.00000 -0.00000 -0.00331 D90 3.14001 0.00000 -0.00000 -0.00000 -0.00000 3.14001 D91 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D92 -3.13951 0.00000 0.00000 -0.00000 -0.00000 -3.13951 D93 3.13001 -0.00000 -0.00000 0.00000 -0.00000 3.13001 D94 -0.00806 -0.00000 -0.00000 0.00000 -0.00000 -0.00806 D95 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D96 -3.14088 -0.00000 -0.00000 0.00000 0.00000 -3.14088 D97 3.13715 -0.00000 -0.00000 0.00000 -0.00000 3.13715 D98 -0.00279 -0.00000 -0.00000 0.00000 0.00000 -0.00279 D99 0.00118 -0.00000 0.00000 -0.00000 0.00000 0.00118 D100 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D101 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D102 -0.00182 -0.00000 -0.00000 0.00000 0.00000 -0.00182 D103 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.13929 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 -0.00000 -0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.061219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180806 5.337590 7.760667 2 9 0 -0.065327 7.398028 1.234112 3 9 0 2.941081 10.139645 4.857083 4 8 0 2.665802 5.910225 5.075258 5 1 0 1.717740 5.731096 5.009070 6 7 0 4.865927 6.190696 1.581534 7 7 0 4.824227 8.209441 2.603033 8 7 0 4.673125 7.214986 3.505715 9 7 0 1.849998 7.718109 8.777659 10 7 0 -0.031877 9.146387 15.999503 11 6 0 4.939202 7.543433 1.468846 12 6 0 4.689472 6.023389 2.879550 13 6 0 4.375554 7.505595 4.883145 14 6 0 2.865272 7.303770 5.167618 15 6 0 2.033320 8.086904 4.105112 16 6 0 1.298530 7.379792 3.150194 17 6 0 0.637459 8.089869 2.156823 18 6 0 0.641873 9.487224 2.121820 19 6 0 1.402811 10.181018 3.048612 20 6 0 2.095284 9.476732 3.997753 21 6 0 2.499601 7.834536 6.496028 22 6 0 2.164468 7.109591 7.622653 23 6 0 1.772717 5.494185 9.386777 24 6 0 1.638386 6.841804 9.765017 25 6 0 1.282458 7.313120 11.110283 26 6 0 1.203329 6.432866 12.198632 27 6 0 0.864384 6.900228 13.459532 28 6 0 0.600944 8.264503 13.644911 29 6 0 0.679904 9.154695 12.563797 30 6 0 1.019185 8.676847 11.308195 31 6 0 0.251999 8.750665 14.943453 32 1 0 5.089534 8.052569 0.526567 33 1 0 4.570672 5.088821 3.406844 34 1 0 1.273422 6.296788 3.125131 35 1 0 0.009681 9.985090 1.385595 36 1 0 2.496900 8.912404 6.617829 37 1 0 1.634129 4.615688 10.003558 38 1 0 1.414648 5.375967 12.075107 39 1 0 0.805693 6.217452 14.300496 40 1 0 0.474612 10.209436 12.714180 41 1 0 1.082855 9.354940 10.464102 42 1 0 4.665405 8.536157 5.075211 43 1 0 4.939792 6.833720 5.533996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203224 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817901 4.495364 4.577660 0.967104 0.000000 6 N 6.791123 5.088774 5.479823 4.138276 4.676571 7 N 6.468106 5.141992 3.514637 4.007130 4.645586 8 N 5.276446 5.258006 3.657842 2.862728 3.632672 9 N 2.609709 7.789482 4.735527 4.200209 4.262391 10 N 9.342447 14.868579 11.574910 11.708515 11.641091 11 C 7.215365 5.012141 4.713062 4.565296 5.118160 12 C 5.530734 5.215862 4.889895 2.988173 3.667626 13 C 4.218684 5.748777 2.999436 2.346351 3.198231 14 C 3.325395 4.906095 2.853834 1.410775 1.953271 15 C 4.576414 3.622363 2.367116 2.465593 2.542944 16 C 5.119127 2.351980 3.637064 2.781175 2.519793 17 C 6.431176 1.350537 4.098739 4.169207 3.855661 18 C 7.168289 2.377582 3.632310 5.061028 4.858209 19 C 6.802024 3.632200 2.374563 4.893068 4.872820 20 C 5.594581 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870022 2.862617 2.397746 2.691990 22 C 1.777442 6.772639 4.175252 2.859901 2.988416 23 C 1.683833 8.571405 6.592685 4.422656 4.384458 24 C 2.564040 8.717131 6.054798 4.890528 4.884568 25 C 3.991200 9.968074 7.059943 6.348487 6.317996 26 C 4.674465 11.079789 8.405851 7.290709 7.242023 27 C 6.054079 12.270822 9.423833 8.632570 8.573529 28 C 6.759225 12.458838 9.285382 9.123882 9.068800 29 C 6.316095 11.489256 8.091754 8.399321 8.358949 30 C 5.008489 10.212673 6.888418 7.015344 6.988877 31 C 8.183019 13.779563 10.530683 10.548735 10.486094 32 H 8.256149 5.244201 5.265464 5.581640 6.070507 33 H 4.972838 5.616555 5.501780 2.662112 3.334496 34 H 4.819917 2.565333 4.533023 2.427169 2.016594 35 H 8.182578 2.592578 4.546231 6.105171 5.843243 36 H 3.766336 6.151646 2.191722 3.379516 3.649098 37 H 2.418793 9.355895 7.662143 5.198876 5.118207 38 H 4.382107 11.126825 8.781941 7.130827 7.081445 39 H 6.740509 13.148492 10.446125 9.415912 9.348742 40 H 7.154249 11.831632 8.235430 9.035356 8.998312 41 H 4.965195 9.504764 5.958810 6.588734 6.579719 42 H 4.859602 6.199129 2.364751 3.300596 4.069578 43 H 3.848178 6.622588 3.922015 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950663 6.871205 6.001381 0.000000 10 N 15.511364 14.280232 13.489332 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440889 12 C 1.320596 2.207588 1.346200 6.761833 14.289066 13 C 3.587486 2.428089 1.438859 4.646595 12.070255 14 C 4.254592 3.351842 2.457262 3.772911 11.363029 15 C 4.241192 3.171816 2.843957 4.690663 12.118749 16 C 4.074428 3.663092 3.397271 5.664534 13.038235 17 C 4.670948 4.212176 4.344137 6.741211 13.899065 18 C 5.385317 4.399589 4.830034 6.992105 13.898208 19 C 5.483444 3.973883 4.438608 6.252030 13.071127 20 C 4.930782 3.316384 3.464515 5.099061 12.193274 21 C 5.696838 4.549710 3.748336 2.375159 9.921963 22 C 6.681120 5.786240 4.822203 1.342843 8.896296 23 C 8.424660 7.918555 6.779411 2.307127 7.766806 24 C 8.821018 7.957012 6.966187 1.336998 6.853444 25 C 10.241980 9.258555 8.326807 2.434595 5.384497 26 C 11.233701 10.408777 9.392444 3.711210 4.830688 27 C 12.553989 11.630047 10.662273 4.853895 3.507130 28 C 12.962092 11.822108 10.976677 5.054584 2.592737 29 C 12.120981 10.829854 10.087474 4.215179 3.508672 30 C 10.751108 9.511923 8.738822 2.830731 4.830483 31 C 14.366025 13.171339 12.358257 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335147 33 H 2.152455 3.232440 2.130927 6.569694 14.007939 34 H 3.911526 4.066822 3.542021 5.856934 13.250414 35 H 6.165950 5.273987 5.823753 7.947866 14.638014 36 H 6.195502 4.693527 4.159619 2.551409 9.719324 37 H 9.157274 8.823807 7.629798 3.342820 7.697672 38 H 11.076560 10.458202 9.350622 4.067962 5.631108 39 H 13.351338 12.527860 11.509970 5.817583 3.488095 40 H 12.624173 11.187244 10.554149 4.857427 3.489979 41 H 10.159926 8.781027 8.117179 2.472208 5.650379 42 H 4.212740 2.498727 2.051553 4.722694 11.907014 43 H 4.005108 3.239831 2.080960 4.566216 11.814938 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194110 1.550036 0.000000 15 C 3.960985 3.579838 2.535609 1.560245 0.000000 16 C 4.013502 3.662180 3.533698 2.555476 1.397065 17 C 4.390546 4.605592 4.663428 3.827008 2.396720 18 C 4.761485 5.381019 5.048974 4.357506 2.798297 19 C 4.685998 5.302509 4.400068 3.861028 2.428795 20 C 4.268593 4.461588 3.141486 2.585195 1.395345 21 C 5.595441 4.599424 2.495756 1.476517 2.448997 22 C 6.764370 5.482016 3.542686 2.560473 3.653140 23 C 8.770386 7.150630 5.577027 4.719065 5.889490 24 C 8.956233 7.575525 5.636079 4.780663 5.808681 25 C 10.314171 9.000896 6.955684 6.149850 7.087663 26 C 11.415709 9.958220 8.045503 7.277065 8.302397 27 C 12.680474 11.284333 9.287045 8.539452 9.501568 28 C 12.945925 11.731652 9.570380 8.826929 9.648368 29 C 11.993153 10.939211 8.681577 7.931281 8.632570 30 C 10.651946 9.568380 7.342910 6.557443 7.298007 31 C 14.317553 13.140280 10.943661 10.222018 11.003787 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989265 34 H 4.211335 3.435760 3.764977 2.778444 2.177688 35 H 5.501708 6.310896 6.118954 5.444959 3.885099 36 H 5.860967 5.208503 2.918490 2.196932 2.685163 37 H 9.609189 7.878340 6.487342 5.668140 6.855681 38 H 11.384777 9.782734 8.063907 7.316702 8.441134 39 H 13.546046 12.064800 10.153311 9.425041 10.437805 40 H 12.389417 11.489473 9.157140 8.432600 9.002820 41 H 9.953270 9.035062 6.738622 5.952902 6.553476 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786643 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728791 5.031523 4.312030 3.016896 22 C 4.563523 5.759166 6.183089 5.561981 4.329901 23 C 6.532636 7.765218 8.366765 7.891487 6.708674 24 C 6.645361 7.774582 8.149217 7.504394 6.357117 25 C 7.960385 9.010206 9.269819 8.557445 7.478636 26 C 9.098349 10.193321 10.544499 9.889959 8.792902 27 C 10.329614 11.367408 11.631241 10.928895 9.883257 28 C 10.555019 11.489473 11.587853 10.798035 9.837185 29 C 9.599422 10.461394 10.447339 9.597639 8.688160 30 C 8.265190 9.178119 9.229765 8.404190 7.432387 31 C 11.918703 12.809494 12.848688 12.035677 11.123544 32 H 4.659158 4.741318 4.938093 4.948023 4.800303 33 H 4.002665 5.102842 6.035950 6.007840 5.072522 34 H 1.083585 2.134762 3.403582 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902515 4.897513 3.942806 2.710085 37 H 7.397399 8.639128 9.318703 8.910538 7.740292 38 H 9.147834 10.312208 10.796644 10.225764 9.084227 39 H 11.221549 12.288329 12.611042 11.944509 10.882668 40 H 10.007775 10.769256 10.618270 9.710075 8.896040 41 H 7.578982 8.414847 8.354976 7.468217 6.546259 42 H 4.047062 4.994047 5.080930 4.178179 2.941278 43 H 4.386285 5.611887 6.095583 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423869 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013708 4.724546 3.018584 2.505791 1.402002 27 C 7.213685 5.983579 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213389 4.260744 2.791761 29 C 6.470852 5.549891 4.968604 3.755172 2.422225 30 C 5.104710 4.165476 3.793283 2.476326 1.402937 31 C 8.789198 7.742402 6.617696 5.690520 4.221561 32 H 6.510742 7.733023 9.800506 9.936062 11.271897 33 H 4.622915 5.257981 6.614565 7.217868 8.666189 34 H 3.902709 4.656427 6.332589 6.672206 8.049576 35 H 6.077920 7.198089 9.343202 9.096573 10.165085 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838677 3.488485 1.082305 2.238865 2.936776 38 H 6.192560 4.836530 2.714646 2.745041 2.168160 39 H 8.148251 6.872829 5.059929 4.653360 3.406648 40 H 6.957452 6.195830 5.915258 4.625243 3.407895 41 H 4.479331 3.779592 4.067182 2.667055 2.150912 42 H 2.683598 3.844377 6.017544 5.833348 7.025827 43 H 2.807432 3.484396 5.164169 5.366646 6.685873 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421206 2.794386 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408187 13.654354 13.866626 12.866795 11.541272 33 H 9.510047 10.866200 11.430736 10.747985 9.376478 34 H 9.074792 10.360083 10.723335 9.879692 8.525952 35 H 11.443988 12.491071 12.393581 11.229023 10.059254 36 H 6.242339 7.315933 7.307141 6.222115 4.923278 37 H 2.882026 4.213714 5.257450 5.297920 4.309669 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880632 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194689 9.349913 9.488593 8.505629 7.222521 43 H 7.651093 8.912211 9.309119 8.541175 7.218702 31 32 33 34 35 31 C 0.000000 32 H 15.222867 0.000000 33 H 12.851202 4.165214 0.000000 34 H 12.113528 4.939434 3.522840 0.000000 35 H 13.616095 5.502497 6.990102 4.269262 0.000000 36 H 8.624486 6.675667 5.406546 4.531808 5.891789 37 H 6.588694 10.656704 7.236282 7.090062 10.282928 38 H 4.579055 12.411194 9.229394 8.998329 11.725340 39 H 2.671542 14.540979 11.581042 11.185430 13.476772 40 H 2.673430 13.209371 11.385294 10.387338 11.340341 41 H 4.595657 10.793713 8.953744 7.952931 9.163410 42 H 10.812325 4.593898 3.830998 4.508118 6.114608 43 H 10.685877 5.155808 2.775914 4.419637 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592384 2.217546 0.000000 39 H 8.315427 4.660003 2.455867 0.000000 40 H 6.552667 6.323130 4.965330 4.308358 0.000000 41 H 4.121793 4.793383 4.305536 4.963725 2.482534 42 H 2.687683 6.989086 8.339829 10.265459 8.872229 43 H 3.385756 5.985321 7.572174 9.711956 9.104303 41 42 43 41 H 0.000000 42 H 6.522669 0.000000 43 H 6.748219 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400623 0.0577814 0.0549541 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566530148 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1118878385 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2354. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2672 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2478 1726. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 1 cycles NFock= 1 Conv=0.65D-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 -0.000000440 -0.000000096 -0.000000237 2 9 -0.000000071 0.000001192 -0.000000007 3 9 0.000000477 0.000000133 0.000000337 4 8 -0.000000350 0.000000161 -0.000000227 5 1 -0.000000358 0.000000341 -0.000000255 6 7 -0.000000312 0.000000213 -0.000000218 7 7 0.000000107 0.000000076 0.000000072 8 7 -0.000000090 -0.000000033 -0.000000056 9 7 0.000000059 -0.000000259 -0.000000009 10 7 0.000000344 -0.000000805 0.000000225 11 6 -0.000000055 0.000000210 -0.000000022 12 6 -0.000000318 0.000000070 -0.000000237 13 6 -0.000000015 -0.000000138 -0.000000018 14 6 -0.000000095 0.000000087 0.000000037 15 6 0.000000120 0.000000355 0.000000100 16 6 -0.000000041 0.000000673 -0.000000013 17 6 0.000000021 0.000000880 0.000000037 18 6 0.000000256 0.000000793 0.000000199 19 6 0.000000491 0.000001040 0.000000363 20 6 0.000000397 0.000000276 0.000000330 21 6 0.000000032 -0.000000040 0.000000081 22 6 -0.000000070 -0.000000049 -0.000000089 23 6 -0.000000379 -0.000000253 -0.000000355 24 6 -0.000000133 -0.000000258 -0.000000109 25 6 -0.000000022 -0.000000400 -0.000000052 26 6 -0.000000229 -0.000000534 -0.000000173 27 6 -0.000000144 -0.000000624 -0.000000085 28 6 0.000000168 -0.000000617 0.000000108 29 6 0.000000378 -0.000000487 0.000000240 30 6 0.000000283 -0.000000383 0.000000172 31 6 0.000000287 -0.000000743 0.000000137 32 1 0.000000046 0.000000306 0.000000044 33 1 -0.000000500 0.000000017 -0.000000354 34 1 -0.000000271 0.000000684 -0.000000172 35 1 0.000000415 0.000001179 0.000000328 36 1 0.000000256 -0.000000056 0.000000170 37 1 -0.000000547 -0.000000303 -0.000000411 38 1 -0.000000416 -0.000000561 -0.000000296 39 1 -0.000000241 -0.000000747 -0.000000186 40 1 0.000000560 -0.000000463 0.000000369 41 1 0.000000383 -0.000000271 0.000000255 42 1 0.000000164 -0.000000231 0.000000107 43 1 -0.000000143 -0.000000333 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001192 RMS 0.000000361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000055 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 26 34 DE= 1.14D-11 DEPred=-2.06D-12 R=-5.52D+00 Trust test=-5.52D+00 RLast= 4.37D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00028 0.00347 0.00546 0.00628 0.01085 Eigenvalues --- 0.01288 0.01462 0.01565 0.01601 0.01795 Eigenvalues --- 0.01822 0.01835 0.01910 0.02022 0.02061 Eigenvalues --- 0.02071 0.02093 0.02124 0.02129 0.02165 Eigenvalues --- 0.02169 0.02184 0.02196 0.02202 0.02265 Eigenvalues --- 0.02323 0.02348 0.02424 0.02446 0.02476 Eigenvalues --- 0.02557 0.03830 0.04568 0.05382 0.05538 Eigenvalues --- 0.05635 0.06356 0.06602 0.07096 0.07431 Eigenvalues --- 0.07939 0.08446 0.09210 0.11753 0.12769 Eigenvalues --- 0.15113 0.15601 0.15856 0.15882 0.15975 Eigenvalues --- 0.16000 0.16001 0.16006 0.16028 0.16105 Eigenvalues --- 0.16143 0.16707 0.19279 0.20945 0.22008 Eigenvalues --- 0.22928 0.23107 0.23391 0.23698 0.23800 Eigenvalues --- 0.24048 0.24503 0.24695 0.24836 0.24950 Eigenvalues --- 0.25075 0.25476 0.25878 0.26044 0.26543 Eigenvalues --- 0.27017 0.29547 0.32569 0.33874 0.34379 Eigenvalues --- 0.34474 0.34910 0.35038 0.35266 0.35290 Eigenvalues --- 0.35309 0.35385 0.35430 0.35587 0.35754 Eigenvalues --- 0.35901 0.36098 0.36399 0.37588 0.40022 Eigenvalues --- 0.40910 0.41076 0.41346 0.41715 0.42354 Eigenvalues --- 0.43305 0.43845 0.44635 0.45067 0.45423 Eigenvalues --- 0.45885 0.46504 0.46613 0.46909 0.48522 Eigenvalues --- 0.48645 0.51433 0.52093 0.52242 0.52854 Eigenvalues --- 0.53598 0.54405 0.54996 0.56317 0.57009 Eigenvalues --- 0.59998 0.67195 1.26113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.63684753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52601 0.47399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 -0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 -0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 0.00000 0.00000 -0.00000 0.00000 2.55214 R4 2.60019 -0.00000 0.00000 0.00000 0.00000 2.60019 R5 1.82756 -0.00000 -0.00000 0.00000 0.00000 1.82756 R6 2.66598 -0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 -0.00000 -0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 0.00000 0.00000 -0.00000 0.00000 2.49557 R9 2.55400 0.00000 -0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R11 2.54395 -0.00000 -0.00000 0.00000 0.00000 2.54395 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.53760 -0.00000 -0.00000 -0.00000 -0.00000 2.53760 R14 2.52656 -0.00000 -0.00000 -0.00000 -0.00000 2.52656 R15 2.19763 0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92914 0.00000 -0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 -0.00000 -0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 -0.00000 -0.00000 -0.00000 2.06438 R21 2.94844 -0.00000 -0.00000 0.00000 0.00000 2.94844 R22 2.79021 -0.00000 -0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R24 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62394 -0.00000 -0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 0.00000 -0.00000 0.00000 -0.00000 2.04768 R27 2.64146 0.00000 -0.00000 0.00000 0.00000 2.64146 R28 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R29 2.06107 0.00000 -0.00000 0.00000 0.00000 2.06107 R30 2.58858 0.00000 0.00000 0.00000 0.00000 2.58858 R31 2.60970 -0.00000 -0.00000 -0.00000 -0.00000 2.60970 R32 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R33 2.65719 -0.00000 0.00000 -0.00000 0.00000 2.65719 R34 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 -0.00000 0.00000 -0.00000 0.00000 2.77640 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 0.00000 -0.00000 0.00000 2.65117 R38 2.62065 0.00000 -0.00000 -0.00000 -0.00000 2.62065 R39 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R40 2.64900 -0.00000 -0.00000 0.00000 -0.00000 2.64900 R41 2.05002 -0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.65066 -0.00000 -0.00000 -0.00000 -0.00000 2.65066 R43 2.70193 -0.00000 -0.00000 0.00000 -0.00000 2.70193 R44 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 -0.00000 -0.00000 0.00000 0.00000 2.05036 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 -0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.90292 0.00000 0.00000 0.00000 0.00000 1.90292 A3 1.78723 0.00000 -0.00000 0.00000 0.00000 1.78723 A4 1.78475 0.00000 0.00000 0.00000 0.00000 1.78475 A5 1.91695 -0.00000 -0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 0.00000 -0.00000 0.00000 0.00000 2.24793 A8 1.95546 0.00000 0.00000 -0.00000 -0.00000 1.95546 A9 2.01093 -0.00000 -0.00000 0.00000 0.00000 2.01093 A10 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A11 2.12125 0.00000 -0.00000 -0.00000 -0.00000 2.12125 A12 1.92481 -0.00000 0.00000 -0.00000 0.00000 1.92481 A13 2.21985 0.00000 -0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 -0.00000 0.00000 0.00000 0.00000 2.13853 A15 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 -0.00000 0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 0.00000 -0.00000 -0.00000 -0.00000 1.91698 A18 1.92903 -0.00000 0.00000 -0.00000 0.00000 1.92903 A19 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A20 1.91761 -0.00000 -0.00000 0.00000 0.00000 1.91761 A21 1.82799 0.00000 -0.00000 0.00000 0.00000 1.82799 A22 1.95608 -0.00000 -0.00000 0.00000 0.00000 1.95608 A23 1.95947 0.00000 -0.00000 0.00000 0.00000 1.95948 A24 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A25 1.93866 -0.00000 0.00000 0.00000 0.00000 1.93866 A26 1.87569 -0.00000 -0.00000 -0.00000 -0.00000 1.87569 A27 2.08503 -0.00000 0.00000 -0.00000 0.00000 2.08503 A28 2.12782 0.00000 0.00000 0.00000 0.00000 2.12782 A29 2.06565 0.00000 -0.00000 0.00000 -0.00000 2.06565 A30 2.07210 0.00000 -0.00000 -0.00000 -0.00000 2.07210 A31 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A32 2.07548 -0.00000 -0.00000 -0.00000 -0.00000 2.07548 A33 2.06526 -0.00000 -0.00000 0.00000 -0.00000 2.06526 A34 2.09052 0.00000 -0.00000 -0.00000 -0.00000 2.09052 A35 2.12661 -0.00000 0.00000 0.00000 0.00000 2.12661 A36 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A37 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 A38 2.14283 -0.00000 -0.00000 -0.00000 -0.00000 2.14283 A39 2.07568 -0.00000 -0.00000 -0.00000 -0.00000 2.07568 A40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 A41 2.08952 -0.00000 -0.00000 -0.00000 -0.00000 2.08952 A42 2.14477 0.00000 0.00000 0.00000 0.00000 2.14477 A43 2.22103 0.00000 0.00000 0.00000 0.00000 2.22103 A44 2.04748 -0.00000 -0.00000 -0.00000 -0.00000 2.04748 A45 2.01464 -0.00000 -0.00000 -0.00000 -0.00000 2.01464 A46 1.96832 0.00000 0.00000 0.00000 0.00000 1.96832 A47 2.19500 0.00000 0.00000 0.00000 0.00000 2.19500 A48 2.11840 -0.00000 -0.00000 -0.00000 -0.00000 2.11840 A49 1.95202 0.00000 -0.00000 -0.00000 -0.00000 1.95202 A50 2.10121 -0.00000 -0.00000 0.00000 0.00000 2.10121 A51 2.22988 -0.00000 0.00000 0.00000 0.00000 2.22988 A52 1.99806 -0.00000 -0.00000 0.00000 0.00000 1.99806 A53 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A54 2.18572 0.00000 0.00000 0.00000 0.00000 2.18572 A55 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A56 2.07883 -0.00000 -0.00000 -0.00000 -0.00000 2.07883 A57 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A58 2.10367 -0.00000 -0.00000 0.00000 0.00000 2.10367 A59 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A60 2.07083 -0.00000 -0.00000 0.00000 0.00000 2.07083 A61 2.08767 -0.00000 0.00000 -0.00000 0.00000 2.08767 A62 2.10128 -0.00000 -0.00000 0.00000 0.00000 2.10128 A63 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A64 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A65 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A66 2.09202 -0.00000 -0.00000 -0.00000 -0.00000 2.09202 A67 2.08673 0.00000 0.00000 0.00000 0.00000 2.08673 A68 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A69 2.10268 -0.00000 -0.00000 0.00000 -0.00000 2.10268 A70 2.10482 0.00000 -0.00000 -0.00000 -0.00000 2.10482 A71 2.07936 -0.00000 -0.00000 0.00000 0.00000 2.07936 A72 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D1 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D2 3.07558 0.00000 0.00000 0.00000 0.00000 3.07558 D3 0.00147 -0.00000 -0.00000 0.00000 0.00000 0.00147 D4 3.13060 -0.00000 0.00000 -0.00000 -0.00000 3.13060 D5 -2.88270 0.00000 0.00000 0.00000 0.00000 -2.88270 D6 -0.81807 0.00000 0.00000 0.00000 0.00000 -0.81807 D7 1.29505 -0.00000 0.00000 0.00000 0.00000 1.29505 D8 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D9 3.13563 0.00000 -0.00000 0.00000 0.00000 3.13563 D10 -0.01073 0.00000 0.00000 0.00000 0.00000 -0.01073 D11 3.13055 -0.00000 -0.00000 -0.00000 -0.00000 3.13055 D12 -0.01168 0.00000 0.00000 -0.00000 -0.00000 -0.01169 D13 -3.03076 0.00000 0.00000 -0.00000 -0.00000 -3.03076 D14 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12731 -0.00000 -0.00000 -0.00000 -0.00000 -3.12731 D16 0.01486 -0.00000 -0.00000 0.00000 0.00000 0.01486 D17 -3.12643 -0.00000 0.00000 0.00000 0.00000 -3.12643 D18 3.02153 -0.00000 -0.00000 0.00000 0.00000 3.02153 D19 -0.11977 -0.00000 -0.00000 0.00000 0.00000 -0.11977 D20 1.75482 -0.00000 0.00000 0.00000 0.00000 1.75482 D21 -0.35507 0.00000 -0.00000 0.00000 0.00000 -0.35507 D22 -2.44382 0.00000 -0.00000 0.00000 0.00000 -2.44382 D23 -1.23873 -0.00000 0.00000 0.00000 0.00000 -1.23873 D24 2.93458 0.00000 -0.00000 0.00000 0.00000 2.93458 D25 0.84582 0.00000 -0.00000 0.00000 0.00000 0.84582 D26 0.01281 -0.00000 -0.00000 -0.00000 -0.00000 0.01281 D27 -3.07380 -0.00000 -0.00000 -0.00000 -0.00000 -3.07380 D28 -0.01189 0.00000 0.00000 0.00000 0.00000 -0.01189 D29 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D30 1.20705 0.00000 0.00000 0.00000 0.00000 1.20705 D31 -0.89110 0.00000 0.00000 0.00000 0.00000 -0.89110 D32 -2.95694 0.00000 0.00000 0.00000 0.00000 -2.95694 D33 -2.99504 -0.00000 0.00000 0.00000 0.00000 -2.99504 D34 1.19000 0.00000 0.00000 -0.00000 0.00000 1.19000 D35 -0.87585 0.00000 0.00000 0.00000 0.00000 -0.87584 D36 -0.89370 -0.00000 0.00000 0.00000 0.00000 -0.89370 D37 -2.99185 0.00000 0.00000 0.00000 0.00000 -2.99185 D38 1.22549 0.00000 0.00000 0.00000 0.00000 1.22549 D39 -0.08501 -0.00000 0.00000 0.00000 0.00000 -0.08501 D40 -3.12102 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0.00000 0.00000 -0.00000 -0.00000 0.07157 D59 3.13624 0.00000 0.00000 0.00000 0.00000 3.13625 D60 -0.04810 0.00000 -0.00000 -0.00000 -0.00000 -0.04810 D61 0.05479 -0.00000 0.00000 0.00000 0.00000 0.05479 D62 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12956 D63 -3.10513 -0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.07873 -0.00000 -0.00000 0.00000 0.00000 0.07873 D65 0.07982 0.00000 0.00000 0.00000 0.00000 0.07982 D66 -3.01951 0.00000 0.00000 0.00000 0.00000 -3.01951 D67 -0.03502 -0.00000 -0.00000 -0.00000 -0.00000 -0.03502 D68 3.06224 -0.00000 -0.00000 -0.00000 -0.00000 3.06224 D69 3.04960 0.00000 -0.00000 0.00000 0.00000 3.04960 D70 -0.04037 -0.00000 -0.00000 0.00000 0.00000 -0.04037 D71 0.06220 -0.00000 0.00000 0.00000 0.00000 0.06220 D72 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D73 -3.07063 -0.00000 -0.00000 0.00000 0.00000 -3.07063 D74 0.00848 -0.00000 0.00000 0.00000 0.00000 0.00848 D75 0.00557 0.00000 -0.00000 -0.00000 -0.00000 0.00557 D76 3.13509 -0.00000 0.00000 -0.00000 -0.00000 3.13509 D77 -3.12243 0.00000 -0.00000 -0.00000 -0.00000 -3.12243 D78 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D79 -3.01339 -0.00000 -0.00000 0.00000 -0.00000 -3.01339 D80 0.12556 -0.00000 -0.00000 0.00000 -0.00000 0.12556 D81 0.14092 -0.00000 -0.00000 0.00000 -0.00000 0.14092 D82 -3.00331 -0.00000 -0.00000 0.00000 0.00000 -3.00331 D83 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D84 0.01126 0.00000 -0.00000 0.00000 0.00000 0.01126 D85 0.00354 0.00000 -0.00000 0.00000 0.00000 0.00354 D86 -3.12768 -0.00000 -0.00000 0.00000 -0.00000 -3.12768 D87 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D88 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D89 -0.00331 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D90 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D91 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D92 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D93 3.13001 0.00000 0.00000 0.00000 0.00000 3.13001 D94 -0.00806 0.00000 0.00000 -0.00000 0.00000 -0.00806 D95 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 -3.14088 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 0.00000 0.00000 -0.00000 -0.00000 3.13715 D98 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D99 0.00118 0.00000 -0.00000 0.00000 0.00000 0.00118 D100 3.14144 0.00000 -0.00000 -0.00000 -0.00000 3.14144 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 -0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 0.00000 -0.00000 -0.00000 -0.00000 0.00056 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=-3.541244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180810 5.337589 7.760667 2 9 0 -0.065338 7.398029 1.234125 3 9 0 2.941088 10.139644 4.857083 4 8 0 2.665808 5.910223 5.075259 5 1 0 1.717746 5.731094 5.009071 6 7 0 4.865924 6.190698 1.581528 7 7 0 4.824227 8.209442 2.603029 8 7 0 4.673127 7.214986 3.505711 9 7 0 1.850004 7.718108 8.777659 10 7 0 -0.031888 9.146389 15.999498 11 6 0 4.939199 7.543435 1.468841 12 6 0 4.689472 6.023390 2.879544 13 6 0 4.375560 7.505594 4.883141 14 6 0 2.865278 7.303768 5.167619 15 6 0 2.033323 8.086903 4.105115 16 6 0 1.298528 7.379792 3.150201 17 6 0 0.637454 8.089869 2.156833 18 6 0 0.641868 9.487223 2.121830 19 6 0 1.402811 10.181018 3.048619 20 6 0 2.095287 9.476731 3.997756 21 6 0 2.499609 7.834534 6.496029 22 6 0 2.164475 7.109589 7.622653 23 6 0 1.772718 5.494185 9.386777 24 6 0 1.638389 6.841804 9.765017 25 6 0 1.282458 7.313120 11.110282 26 6 0 1.203325 6.432866 12.198630 27 6 0 0.864377 6.900229 13.459530 28 6 0 0.600938 8.264504 13.644908 29 6 0 0.679904 9.154696 12.563794 30 6 0 1.019187 8.676848 11.308193 31 6 0 0.251991 8.750667 14.943449 32 1 0 5.089529 8.052572 0.526563 33 1 0 4.570673 5.088821 3.406837 34 1 0 1.273420 6.296787 3.125137 35 1 0 0.009673 9.985090 1.385608 36 1 0 2.496911 8.912402 6.617830 37 1 0 1.634128 4.615687 10.003558 38 1 0 1.414642 5.375968 12.075106 39 1 0 0.805682 6.217453 14.300493 40 1 0 0.474613 10.209438 12.714177 41 1 0 1.082861 9.354941 10.464100 42 1 0 4.665410 8.536156 5.075208 43 1 0 4.939800 6.833719 5.533990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203218 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788289 4.942371 4.243981 0.000000 5 H 2.817900 4.495362 4.577660 0.967104 0.000000 6 N 6.791127 5.088780 5.479820 4.138276 4.676571 7 N 6.468109 5.141997 3.514633 4.007131 4.645586 8 N 5.276450 5.258009 3.657839 2.862729 3.632672 9 N 2.609709 7.789474 4.735527 4.200209 4.262391 10 N 9.342447 14.868562 11.574911 11.708516 11.641089 11 C 7.215368 5.012147 4.713059 4.565296 5.118160 12 C 5.530739 5.215866 4.889893 2.988174 3.667625 13 C 4.218688 5.748779 2.999434 2.346351 3.198231 14 C 3.325396 4.906096 2.853835 1.410775 1.953271 15 C 4.576411 3.622363 2.367116 2.465593 2.542943 16 C 5.119123 2.351980 3.637064 2.781175 2.519791 17 C 6.431170 1.350537 4.098739 4.169207 3.855659 18 C 7.168284 2.377582 3.632310 5.061028 4.858208 19 C 6.802021 3.632200 2.374563 4.893069 4.872820 20 C 5.594579 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870020 2.862617 2.397746 2.691991 22 C 1.777442 6.772633 4.175253 2.859901 2.988416 23 C 1.683833 8.571395 6.592686 4.422656 4.384457 24 C 2.564040 8.717120 6.054799 4.890528 4.884567 25 C 3.991200 9.968061 7.059943 6.348487 6.317995 26 C 4.674465 11.079776 8.405852 7.290709 7.242022 27 C 6.054079 12.270807 9.423834 8.632571 8.573528 28 C 6.759225 12.458822 9.285382 9.123882 9.068799 29 C 6.316095 11.489242 8.091754 8.399321 8.358948 30 C 5.008489 10.212660 6.888418 7.015344 6.988876 31 C 8.183019 13.779547 10.530683 10.548736 10.486092 32 H 8.256152 5.244208 5.265460 5.581641 6.070507 33 H 4.972843 5.616558 5.501778 2.662112 3.334496 34 H 4.819913 2.565333 4.533023 2.427170 2.016591 35 H 8.182572 2.592578 4.546231 6.105171 5.843242 36 H 3.766336 6.151644 2.191722 3.379516 3.649099 37 H 2.418793 9.355884 7.662144 5.198877 5.118205 38 H 4.382107 11.126812 8.781942 7.130828 7.081443 39 H 6.740509 13.148476 10.446126 9.415913 9.348740 40 H 7.154249 11.831617 8.235429 9.035356 8.998311 41 H 4.965195 9.504752 5.958810 6.588734 6.579718 42 H 4.859605 6.199132 2.364749 3.300595 4.069578 43 H 3.848184 6.622589 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950665 6.871206 6.001383 0.000000 10 N 15.511368 14.280235 13.489336 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440892 12 C 1.320596 2.207588 1.346200 6.761835 14.289071 13 C 3.587487 2.428089 1.438859 4.646597 12.070260 14 C 4.254592 3.351842 2.457262 3.772910 11.363029 15 C 4.241193 3.171817 2.843957 4.690659 12.118743 16 C 4.074431 3.663095 3.397273 5.664528 13.038225 17 C 4.670951 4.212180 4.344140 6.741204 13.899051 18 C 5.385319 4.399592 4.830036 6.992097 13.898193 19 C 5.483444 3.973883 4.438609 6.252025 13.071117 20 C 4.930781 3.316383 3.464514 5.099058 12.193269 21 C 5.696839 4.549709 3.748336 2.375158 9.921963 22 C 6.681122 5.786241 4.822205 1.342843 8.896296 23 C 8.424664 7.918558 6.779415 2.307127 7.766806 24 C 8.821021 7.957014 6.966191 1.336998 6.853444 25 C 10.241983 9.258557 8.326811 2.434595 5.384497 26 C 11.233706 10.408781 9.392449 3.711210 4.830688 27 C 12.553994 11.630050 10.662278 4.853895 3.507130 28 C 12.962096 11.822110 10.976681 5.054584 2.592737 29 C 12.120983 10.829855 10.087477 4.215179 3.508672 30 C 10.751109 9.511923 8.738824 2.830731 4.830483 31 C 14.366028 13.171342 12.358261 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335148 33 H 2.152455 3.232440 2.130927 6.569697 14.007945 34 H 3.911531 4.066826 3.542025 5.856928 13.250405 35 H 6.165952 5.273990 5.823755 7.947858 14.637996 36 H 6.195501 4.693526 4.159618 2.551409 9.719324 37 H 9.157279 8.823811 7.629803 3.342820 7.697672 38 H 11.076566 10.458207 9.350628 4.067962 5.631108 39 H 13.351343 12.527865 11.509975 5.817583 3.488095 40 H 12.624174 11.187244 10.554151 4.857427 3.489978 41 H 10.159926 8.781027 8.117179 2.472208 5.650379 42 H 4.212740 2.498726 2.051553 4.722697 11.907019 43 H 4.005108 3.239831 2.080960 4.566221 11.814947 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194110 1.550036 0.000000 15 C 3.960986 3.579838 2.535610 1.560245 0.000000 16 C 4.013506 3.662182 3.533699 2.555477 1.397065 17 C 4.390550 4.605595 4.663429 3.827008 2.396720 18 C 4.761487 5.381020 5.048975 4.357507 2.798297 19 C 4.685998 5.302509 4.400069 3.861029 2.428796 20 C 4.268592 4.461587 3.141486 2.585195 1.395345 21 C 5.595440 4.599425 2.495756 1.476517 2.448996 22 C 6.764371 5.482018 3.542688 2.560474 3.653138 23 C 8.770389 7.150635 5.577032 4.719065 5.889487 24 C 8.956236 7.575529 5.636083 4.780663 5.808677 25 C 10.314173 9.000900 6.955689 6.149850 7.087658 26 C 11.415712 9.958226 8.045508 7.277066 8.302393 27 C 12.680477 11.284339 9.287051 8.539452 9.501563 28 C 12.945928 11.731656 9.570385 8.826929 9.648363 29 C 11.993153 10.939215 8.681581 7.931280 8.632565 30 C 10.651946 9.568383 7.342913 6.557443 7.298002 31 C 14.317555 13.140285 10.943666 10.222018 11.003782 32 H 1.081531 3.132754 4.448451 5.200711 4.706125 33 H 3.149090 1.079615 2.838720 3.303742 3.989265 34 H 4.211340 3.435764 3.764979 2.778445 2.177688 35 H 5.501711 6.310898 6.118955 5.444959 3.885099 36 H 5.860966 5.208502 2.918489 2.196932 2.685162 37 H 9.609193 7.878345 6.487347 5.668140 6.855678 38 H 11.384782 9.782741 8.063913 7.316702 8.441131 39 H 13.546050 12.064807 10.153317 9.425042 10.437801 40 H 12.389417 11.489475 9.157143 8.432600 9.002815 41 H 9.953270 9.035063 6.738624 5.952902 6.553471 42 H 3.750511 3.336991 1.087640 2.183528 2.840914 43 H 4.126637 2.786643 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805007 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583847 4.728789 5.031521 4.312029 3.016895 22 C 4.563519 5.759161 6.183084 5.561978 4.329899 23 C 6.532630 7.765210 8.366758 7.891482 6.708671 24 C 6.645354 7.774574 8.149209 7.504389 6.357114 25 C 7.960377 9.010195 9.269809 8.557438 7.478632 26 C 9.098341 10.193310 10.544489 9.889952 8.792898 27 C 10.329605 11.367396 11.631229 10.928887 9.883252 28 C 10.555010 11.489460 11.587840 10.798026 9.837180 29 C 9.599413 10.461381 10.447327 9.597630 8.688154 30 C 8.265182 9.178108 9.229754 8.404182 7.432382 31 C 11.918693 12.809481 12.848675 12.035667 11.123539 32 H 4.659162 4.741323 4.938096 4.948024 4.800302 33 H 4.002667 5.102844 6.035951 6.007840 5.072522 34 H 1.083585 2.134762 3.403582 3.887139 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976112 4.902513 4.897512 3.942805 2.710084 37 H 7.397392 8.639120 9.318695 8.910533 7.740289 38 H 9.147826 10.312198 10.796634 10.225758 9.084224 39 H 11.221540 12.288317 12.611030 11.944501 10.882664 40 H 10.007766 10.769243 10.618257 9.710066 8.896035 41 H 7.578974 8.414837 8.354965 7.468209 6.546254 42 H 4.047064 4.994048 5.080932 4.178180 2.941278 43 H 4.386286 5.611888 6.095584 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222205 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013708 4.724546 3.018584 2.505791 1.402002 27 C 7.213685 5.983579 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213389 4.260744 2.791761 29 C 6.470852 5.549891 4.968604 3.755172 2.422225 30 C 5.104710 4.165476 3.793283 2.476326 1.402937 31 C 8.789197 7.742402 6.617696 5.690520 4.221561 32 H 6.510741 7.733024 9.800509 9.936064 11.271898 33 H 4.622916 5.257984 6.614571 7.217873 8.666194 34 H 3.902707 4.656423 6.332583 6.672199 8.049569 35 H 6.077917 7.198084 9.343194 9.096563 10.165072 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838677 3.488484 1.082305 2.238865 2.936776 38 H 6.192560 4.836530 2.714646 2.745041 2.168160 39 H 8.148251 6.872829 5.059929 4.653360 3.406648 40 H 6.957452 6.195830 5.915258 4.625243 3.407895 41 H 4.479330 3.779592 4.067182 2.667055 2.150912 42 H 2.683598 3.844379 6.017548 5.833352 7.025831 43 H 2.807433 3.484400 5.164177 5.366653 6.685881 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421206 2.794386 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408190 13.654356 13.866627 12.866795 11.541272 33 H 9.510054 10.866207 11.430741 10.747990 9.376482 34 H 9.074784 10.360074 10.723326 9.879684 8.525944 35 H 11.443975 12.491056 12.393565 11.229008 10.059241 36 H 6.242339 7.315933 7.307141 6.222115 4.923278 37 H 2.882026 4.213714 5.257450 5.297920 4.309669 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880632 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194694 9.349918 9.488598 8.505632 7.222524 43 H 7.651102 8.912221 9.309128 8.541182 7.218708 31 32 33 34 35 31 C 0.000000 32 H 15.222869 0.000000 33 H 12.851208 4.165214 0.000000 34 H 12.113519 4.939439 3.522843 0.000000 35 H 13.616078 5.502501 6.990103 4.269262 0.000000 36 H 8.624486 6.675666 5.406545 4.531807 5.891787 37 H 6.588694 10.656707 7.236289 7.090055 10.282918 38 H 4.579055 12.411198 9.229402 8.998321 11.725328 39 H 2.671543 14.540982 11.581050 11.185422 13.476757 40 H 2.673430 13.209370 11.385297 10.387329 11.340325 41 H 4.595657 10.793711 8.953746 7.952924 9.163397 42 H 10.812330 4.593898 3.830999 4.508120 6.114609 43 H 10.685886 5.155807 2.775914 4.419639 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592384 2.217546 0.000000 39 H 8.315427 4.660003 2.455867 0.000000 40 H 6.552666 6.323130 4.965330 4.308358 0.000000 41 H 4.121792 4.793383 4.305537 4.963725 2.482534 42 H 2.687682 6.989090 8.339835 10.265465 8.872232 43 H 3.385755 5.985329 7.572184 9.711966 9.104310 41 42 43 41 H 0.000000 42 H 6.522671 0.000000 43 H 6.748224 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400619 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567064338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119412660 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2290 1530. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2551 369. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 4 cycles NFock= 4 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 -0.000000411 -0.000000146 -0.000000306 2 9 -0.000000051 0.000001201 -0.000000004 3 9 0.000000453 0.000000114 0.000000342 4 8 -0.000000334 0.000000105 -0.000000227 5 1 -0.000000354 0.000000348 -0.000000252 6 7 -0.000000292 0.000000196 -0.000000217 7 7 0.000000114 0.000000074 0.000000055 8 7 -0.000000101 -0.000000035 -0.000000068 9 7 0.000000048 -0.000000177 -0.000000008 10 7 0.000000368 -0.000000814 0.000000227 11 6 -0.000000050 0.000000230 -0.000000016 12 6 -0.000000335 0.000000073 -0.000000223 13 6 -0.000000046 -0.000000162 -0.000000024 14 6 -0.000000058 0.000000169 -0.000000042 15 6 0.000000061 0.000000382 0.000000065 16 6 -0.000000053 0.000000709 -0.000000016 17 6 0.000000049 0.000000942 0.000000045 18 6 0.000000361 0.000000983 0.000000294 19 6 0.000000470 0.000000538 0.000000375 20 6 0.000000342 0.000000491 0.000000227 21 6 0.000000048 -0.000000022 -0.000000024 22 6 -0.000000113 -0.000000069 -0.000000043 23 6 -0.000000393 -0.000000245 -0.000000288 24 6 -0.000000137 -0.000000320 -0.000000042 25 6 -0.000000029 -0.000000394 -0.000000032 26 6 -0.000000186 -0.000000538 -0.000000172 27 6 -0.000000092 -0.000000658 -0.000000071 28 6 0.000000187 -0.000000630 0.000000084 29 6 0.000000333 -0.000000455 0.000000205 30 6 0.000000239 -0.000000398 0.000000143 31 6 0.000000241 -0.000000710 0.000000207 32 1 0.000000051 0.000000304 0.000000043 33 1 -0.000000502 0.000000019 -0.000000346 34 1 -0.000000274 0.000000682 -0.000000167 35 1 0.000000424 0.000001152 0.000000340 36 1 0.000000253 -0.000000006 0.000000181 37 1 -0.000000544 -0.000000328 -0.000000394 38 1 -0.000000390 -0.000000557 -0.000000292 39 1 -0.000000214 -0.000000742 -0.000000176 40 1 0.000000539 -0.000000464 0.000000369 41 1 0.000000359 -0.000000273 0.000000248 42 1 0.000000170 -0.000000228 0.000000110 43 1 -0.000000148 -0.000000339 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001201 RMS 0.000000357 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 0.000000015 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 26 35 DE= -2.55D-11 DEPred=-3.54D-12 R= 7.19D+00 Trust test= 7.19D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00285 0.00543 0.00690 0.01119 Eigenvalues --- 0.01289 0.01438 0.01542 0.01569 0.01795 Eigenvalues --- 0.01807 0.01835 0.01891 0.02012 0.02062 Eigenvalues --- 0.02082 0.02091 0.02124 0.02128 0.02165 Eigenvalues --- 0.02167 0.02181 0.02196 0.02201 0.02235 Eigenvalues --- 0.02277 0.02345 0.02421 0.02449 0.02471 Eigenvalues --- 0.02560 0.03878 0.04586 0.05388 0.05481 Eigenvalues --- 0.05656 0.06399 0.06596 0.07148 0.07321 Eigenvalues --- 0.07864 0.08446 0.09159 0.11812 0.12733 Eigenvalues --- 0.15012 0.15526 0.15847 0.15889 0.15969 Eigenvalues --- 0.15999 0.16001 0.16006 0.16027 0.16094 Eigenvalues --- 0.16145 0.16546 0.18725 0.21189 0.22010 Eigenvalues --- 0.22856 0.23048 0.23368 0.23708 0.23884 Eigenvalues --- 0.24051 0.24484 0.24705 0.24838 0.24962 Eigenvalues --- 0.25070 0.25495 0.25877 0.26063 0.26532 Eigenvalues --- 0.26973 0.29544 0.32551 0.33888 0.34380 Eigenvalues --- 0.34459 0.34911 0.34982 0.35267 0.35289 Eigenvalues --- 0.35310 0.35385 0.35426 0.35585 0.35747 Eigenvalues --- 0.35883 0.36088 0.36405 0.37319 0.40053 Eigenvalues --- 0.40942 0.41293 0.41354 0.41737 0.42358 Eigenvalues --- 0.43587 0.43786 0.44671 0.44965 0.45439 Eigenvalues --- 0.45903 0.46498 0.46602 0.46934 0.48426 Eigenvalues --- 0.48603 0.51413 0.52106 0.52349 0.53021 Eigenvalues --- 0.53507 0.54187 0.55120 0.56303 0.57248 Eigenvalues --- 0.59975 0.66995 1.26219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.71914062D-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: 1.00336 -0.00336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 -0.00000 0.00000 0.00000 3.35888 R2 3.18198 0.00000 -0.00000 0.00000 0.00000 3.18198 R3 2.55214 -0.00000 0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 -0.00000 0.00000 0.00000 0.00000 2.60019 R5 1.82756 -0.00000 0.00000 0.00000 0.00000 1.82756 R6 2.66598 0.00000 -0.00000 0.00000 0.00000 2.66598 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49557 0.00000 0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 -0.00000 0.00000 0.00000 0.00000 2.54395 R12 2.71905 0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 0.00000 -0.00000 0.00000 0.00000 2.53761 R14 2.52656 0.00000 -0.00000 0.00000 0.00000 2.52656 R15 2.19763 -0.00000 -0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92914 -0.00000 -0.00000 0.00000 0.00000 2.92914 R19 2.05534 0.00000 -0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94844 -0.00000 0.00000 -0.00000 -0.00000 2.94844 R22 2.79021 -0.00000 -0.00000 0.00000 0.00000 2.79021 R23 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 0.00000 -0.00000 -0.00000 -0.00000 2.04768 R27 2.64146 -0.00000 0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 -0.00000 -0.00000 -0.00000 2.60970 R32 2.04984 0.00000 -0.00000 -0.00000 -0.00000 2.04984 R33 2.65719 -0.00000 0.00000 0.00000 0.00000 2.65719 R34 2.04526 0.00000 -0.00000 0.00000 0.00000 2.04526 R35 2.77640 -0.00000 0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 0.00000 -0.00000 0.00000 0.00000 2.64940 R37 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R39 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R40 2.64900 0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R42 2.65066 0.00000 -0.00000 0.00000 0.00000 2.65066 R43 2.70193 0.00000 -0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R45 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R46 2.04960 -0.00000 -0.00000 0.00000 0.00000 2.04960 A1 1.55084 0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90292 -0.00000 0.00000 -0.00000 -0.00000 1.90291 A3 1.78723 -0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78475 0.00000 0.00000 0.00000 0.00000 1.78475 A5 1.91695 0.00000 -0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 0.00000 -0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 -0.00000 0.00000 0.00000 0.00000 2.24793 A8 1.95546 0.00000 -0.00000 0.00000 0.00000 1.95546 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 0.00000 -0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 0.00000 -0.00000 0.00000 0.00000 1.92933 A16 1.88106 -0.00000 -0.00000 0.00000 0.00000 1.88106 A17 1.91698 0.00000 -0.00000 0.00000 0.00000 1.91698 A18 1.92903 0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A20 1.91761 -0.00000 0.00000 0.00000 0.00000 1.91761 A21 1.82799 -0.00000 0.00000 -0.00000 -0.00000 1.82799 A22 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A23 1.95948 0.00000 0.00000 -0.00000 -0.00000 1.95947 A24 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A25 1.93866 -0.00000 0.00000 -0.00000 -0.00000 1.93865 A26 1.87569 0.00000 -0.00000 0.00000 0.00000 1.87569 A27 2.08503 0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12782 -0.00000 0.00000 0.00000 0.00000 2.12782 A29 2.06565 -0.00000 -0.00000 0.00000 0.00000 2.06565 A30 2.07210 0.00000 -0.00000 0.00000 0.00000 2.07210 A31 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A32 2.07548 -0.00000 -0.00000 0.00000 0.00000 2.07549 A33 2.06526 0.00000 -0.00000 0.00000 0.00000 2.06526 A34 2.09052 0.00000 -0.00000 -0.00000 -0.00000 2.09052 A35 2.12661 -0.00000 0.00000 0.00000 0.00000 2.12661 A36 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A37 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 A38 2.14283 0.00000 -0.00000 0.00000 0.00000 2.14283 A39 2.07568 0.00000 -0.00000 0.00000 0.00000 2.07568 A40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 A41 2.08952 0.00000 -0.00000 0.00000 0.00000 2.08952 A42 2.14477 -0.00000 0.00000 -0.00000 -0.00000 2.14477 A43 2.22103 0.00000 0.00000 -0.00000 -0.00000 2.22103 A44 2.04748 -0.00000 -0.00000 0.00000 0.00000 2.04748 A45 2.01464 -0.00000 -0.00000 0.00000 0.00000 2.01464 A46 1.96832 -0.00000 0.00000 -0.00000 -0.00000 1.96832 A47 2.19500 -0.00000 0.00000 -0.00000 -0.00000 2.19500 A48 2.11840 0.00000 -0.00000 0.00000 0.00000 2.11840 A49 1.95202 0.00000 -0.00000 0.00000 0.00000 1.95202 A50 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A51 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 A52 1.99806 -0.00000 0.00000 0.00000 0.00000 1.99806 A53 2.09934 0.00000 -0.00000 0.00000 0.00000 2.09934 A54 2.18572 0.00000 0.00000 -0.00000 -0.00000 2.18572 A55 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A56 2.07883 -0.00000 -0.00000 0.00000 0.00000 2.07883 A57 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A58 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A59 2.10864 0.00000 -0.00000 0.00000 0.00000 2.10864 A60 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 A61 2.08767 -0.00000 0.00000 0.00000 0.00000 2.08767 A62 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A63 2.09423 0.00000 -0.00000 -0.00000 -0.00000 2.09423 A64 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A65 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A66 2.09202 0.00000 -0.00000 0.00000 0.00000 2.09202 A67 2.08673 -0.00000 0.00000 0.00000 0.00000 2.08673 A68 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A69 2.10268 0.00000 -0.00000 0.00000 0.00000 2.10268 A70 2.10482 0.00000 -0.00000 0.00000 0.00000 2.10482 A71 2.07936 0.00000 0.00000 -0.00000 -0.00000 2.07936 A72 2.09900 -0.00000 -0.00000 0.00000 0.00000 2.09900 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D1 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D2 3.07558 -0.00000 0.00000 -0.00000 -0.00000 3.07558 D3 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D4 3.13060 0.00000 -0.00000 0.00000 0.00000 3.13060 D5 -2.88270 -0.00000 0.00000 -0.00000 -0.00000 -2.88270 D6 -0.81807 -0.00000 0.00000 -0.00000 -0.00000 -0.81807 D7 1.29505 0.00000 0.00000 -0.00000 -0.00000 1.29505 D8 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D9 3.13563 -0.00000 0.00000 -0.00000 -0.00000 3.13563 D10 -0.01073 -0.00000 0.00000 0.00000 0.00000 -0.01073 D11 3.13055 -0.00000 -0.00000 -0.00000 -0.00000 3.13055 D12 -0.01169 0.00000 -0.00000 0.00000 0.00000 -0.01168 D13 -3.03076 -0.00000 -0.00000 0.00000 0.00000 -3.03076 D14 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12731 0.00000 -0.00000 0.00000 0.00000 -3.12731 D16 0.01486 0.00000 0.00000 -0.00000 -0.00000 0.01486 D17 -3.12643 -0.00000 0.00000 0.00000 0.00000 -3.12643 D18 3.02153 0.00000 0.00000 -0.00000 -0.00000 3.02153 D19 -0.11977 0.00000 0.00000 -0.00000 -0.00000 -0.11977 D20 1.75482 0.00000 0.00000 0.00000 0.00000 1.75482 D21 -0.35507 0.00000 0.00000 0.00000 0.00000 -0.35506 D22 -2.44382 0.00000 0.00000 0.00000 0.00000 -2.44382 D23 -1.23873 0.00000 0.00000 0.00000 0.00000 -1.23873 D24 2.93458 0.00000 0.00000 0.00000 0.00000 2.93458 D25 0.84582 0.00000 0.00000 0.00000 0.00000 0.84582 D26 0.01281 0.00000 -0.00000 0.00000 0.00000 0.01281 D27 -3.07380 0.00000 -0.00000 0.00000 0.00000 -3.07380 D28 -0.01189 -0.00000 0.00000 -0.00000 -0.00000 -0.01189 D29 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D30 1.20705 -0.00000 0.00000 -0.00000 -0.00000 1.20705 D31 -0.89110 0.00000 0.00000 0.00000 0.00000 -0.89110 D32 -2.95694 -0.00000 0.00000 -0.00000 -0.00000 -2.95694 D33 -2.99504 0.00000 0.00000 -0.00000 -0.00000 -2.99504 D34 1.19000 0.00000 0.00000 -0.00000 -0.00000 1.19000 D35 -0.87584 -0.00000 0.00000 -0.00000 -0.00000 -0.87585 D36 -0.89370 0.00000 0.00000 -0.00000 -0.00000 -0.89370 D37 -2.99185 0.00000 0.00000 -0.00000 -0.00000 -2.99185 D38 1.22549 -0.00000 0.00000 -0.00000 -0.00000 1.22549 D39 -0.08501 -0.00000 0.00000 -0.00000 -0.00000 -0.08502 D40 -3.12102 0.00000 0.00000 -0.00000 -0.00000 -3.12102 D41 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 D42 -1.10342 -0.00000 0.00000 -0.00000 -0.00000 -1.10342 D43 -2.24580 -0.00000 0.00000 -0.00000 -0.00000 -2.24580 D44 1.00138 -0.00000 0.00000 -0.00000 -0.00000 1.00138 D45 0.14492 0.00000 -0.00000 0.00001 0.00001 0.14492 D46 -3.00558 -0.00000 -0.00000 0.00000 0.00000 -3.00558 D47 -1.89534 0.00000 -0.00000 0.00001 0.00001 -1.89533 D48 1.23735 0.00000 -0.00000 0.00000 0.00000 1.23735 D49 2.30363 0.00000 -0.00000 0.00001 0.00001 2.30364 D50 -0.84687 0.00000 -0.00000 0.00000 0.00000 -0.84686 D51 -3.06592 0.00000 -0.00000 0.00000 0.00000 -3.06592 D52 0.01342 0.00000 -0.00000 0.00000 0.00000 0.01342 D53 -0.02616 0.00000 0.00000 -0.00000 -0.00000 -0.02616 D54 3.05318 -0.00000 -0.00000 -0.00000 -0.00000 3.05318 D55 0.01758 -0.00000 0.00000 -0.00000 -0.00000 0.01758 D56 3.10871 -0.00000 0.00000 -0.00000 -0.00000 3.10871 D57 -3.01955 -0.00000 -0.00000 0.00000 0.00000 -3.01955 D58 0.07157 -0.00000 -0.00000 -0.00000 -0.00000 0.07157 D59 3.13625 -0.00000 0.00000 -0.00000 -0.00000 3.13624 D60 -0.04810 -0.00000 -0.00000 0.00000 0.00000 -0.04810 D61 0.05479 -0.00000 0.00000 -0.00000 -0.00000 0.05479 D62 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D63 -3.10513 0.00000 -0.00000 0.00000 0.00000 -3.10513 D64 0.07873 0.00000 0.00000 -0.00000 -0.00000 0.07872 D65 0.07982 0.00000 0.00000 -0.00000 -0.00000 0.07982 D66 -3.01951 0.00000 0.00000 -0.00000 -0.00000 -3.01951 D67 -0.03502 0.00000 -0.00000 0.00000 0.00000 -0.03502 D68 3.06224 0.00000 -0.00000 0.00000 0.00000 3.06224 D69 3.04960 0.00000 0.00000 -0.00000 -0.00000 3.04960 D70 -0.04037 -0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.06220 -0.00000 0.00000 -0.00000 -0.00000 0.06220 D72 3.14131 -0.00000 0.00000 -0.00001 -0.00001 3.14131 D73 -3.07063 0.00000 0.00000 -0.00000 -0.00000 -3.07063 D74 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D75 0.00557 0.00000 -0.00000 0.00000 0.00000 0.00557 D76 3.13509 0.00000 -0.00000 0.00000 0.00000 3.13509 D77 -3.12243 -0.00000 -0.00000 -0.00000 -0.00000 -3.12243 D78 0.00709 0.00000 -0.00000 0.00000 0.00000 0.00709 D79 -3.01339 0.00000 -0.00000 -0.00000 -0.00000 -3.01339 D80 0.12556 -0.00000 -0.00000 -0.00000 -0.00000 0.12556 D81 0.14092 -0.00000 -0.00000 -0.00000 -0.00000 0.14092 D82 -3.00331 -0.00000 0.00000 -0.00000 -0.00000 -3.00331 D83 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D84 0.01126 -0.00000 0.00000 -0.00000 -0.00000 0.01126 D85 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D86 -3.12768 0.00000 -0.00000 0.00000 0.00000 -3.12768 D87 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D88 0.00100 0.00000 -0.00000 0.00000 0.00000 0.00100 D89 -0.00331 0.00000 -0.00000 0.00000 0.00000 -0.00331 D90 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D91 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D92 -3.13951 0.00000 -0.00000 0.00000 0.00000 -3.13951 D93 3.13001 -0.00000 0.00000 -0.00000 -0.00000 3.13001 D94 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D95 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D97 3.13715 -0.00000 -0.00000 -0.00000 -0.00000 3.13715 D98 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D101 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D102 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 -0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.673110D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180803 5.337590 7.760666 2 9 0 -0.065318 7.398027 1.234101 3 9 0 2.941074 10.139647 4.857084 4 8 0 2.665798 5.910226 5.075258 5 1 0 1.717735 5.731097 5.009069 6 7 0 4.865929 6.190697 1.581537 7 7 0 4.824228 8.209442 2.603036 8 7 0 4.673124 7.214987 3.505718 9 7 0 1.849993 7.718109 8.777659 10 7 0 -0.031868 9.146386 15.999506 11 6 0 4.939205 7.543434 1.468850 12 6 0 4.689471 6.023390 2.879553 13 6 0 4.375550 7.505596 4.883147 14 6 0 2.865267 7.303770 5.167618 15 6 0 2.033318 8.086904 4.105109 16 6 0 1.298532 7.379792 3.150189 17 6 0 0.637464 8.089868 2.156816 18 6 0 0.641877 9.487223 2.121812 19 6 0 1.402811 10.181018 3.048608 20 6 0 2.095280 9.476733 3.997751 21 6 0 2.499594 7.834537 6.496028 22 6 0 2.164463 7.109591 7.622652 23 6 0 1.772716 5.494185 9.386777 24 6 0 1.638384 6.841804 9.765017 25 6 0 1.282457 7.313119 11.110284 26 6 0 1.203330 6.432865 12.198633 27 6 0 0.864387 6.900227 13.459534 28 6 0 0.600948 8.264502 13.644913 29 6 0 0.679907 9.154695 12.563799 30 6 0 1.019185 8.676846 11.308197 31 6 0 0.252006 8.750664 14.943456 32 1 0 5.089539 8.052569 0.526571 33 1 0 4.570670 5.088822 3.406847 34 1 0 1.273426 6.296787 3.125125 35 1 0 0.009688 9.985088 1.385584 36 1 0 2.496892 8.912404 6.617828 37 1 0 1.634130 4.615687 10.003559 38 1 0 1.414648 5.375967 12.075107 39 1 0 0.805697 6.217451 14.300497 40 1 0 0.474616 10.209436 12.714183 41 1 0 1.082855 9.354940 10.464104 42 1 0 4.665399 8.536159 5.075214 43 1 0 4.939787 6.833722 5.534000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203229 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817901 4.495366 4.577660 0.967104 0.000000 6 N 6.791121 5.088768 5.479825 4.138276 4.676572 7 N 6.468104 5.141988 3.514640 4.007131 4.645587 8 N 5.276444 5.258002 3.657844 2.862729 3.632673 9 N 2.609709 7.789489 4.735526 4.200209 4.262392 10 N 9.342447 14.868593 11.574909 11.708516 11.641092 11 C 7.215364 5.012135 4.713065 4.565296 5.118162 12 C 5.530732 5.215857 4.889897 2.988173 3.667627 13 C 4.218682 5.748775 2.999437 2.346351 3.198231 14 C 3.325395 4.906095 2.853835 1.410775 1.953271 15 C 4.576415 3.622363 2.367116 2.465593 2.542944 16 C 5.119130 2.351980 3.637064 2.781174 2.519794 17 C 6.431180 1.350537 4.098739 4.169206 3.855663 18 C 7.168293 2.377582 3.632310 5.061028 4.858210 19 C 6.802026 3.632200 2.374563 4.893068 4.872821 20 C 5.594582 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870024 2.862616 2.397746 2.691990 22 C 1.777443 6.772644 4.175252 2.859901 2.988416 23 C 1.683833 8.571412 6.592684 4.422656 4.384459 24 C 2.564040 8.717139 6.054797 4.890528 4.884569 25 C 3.991200 9.968084 7.059941 6.348487 6.317997 26 C 4.674465 11.079799 8.405850 7.290709 7.242024 27 C 6.054079 12.270833 9.423832 8.632570 8.573531 28 C 6.759225 12.458850 9.285381 9.123882 9.068802 29 C 6.316095 11.489269 8.091752 8.399321 8.358951 30 C 5.008489 10.212685 6.888417 7.015344 6.988879 31 C 8.183019 13.779577 10.530682 10.548736 10.486096 32 H 8.256148 5.244195 5.265467 5.581640 6.070509 33 H 4.972835 5.616550 5.501782 2.662111 3.334497 34 H 4.819921 2.565333 4.533023 2.427168 2.016596 35 H 8.182582 2.592578 4.546232 6.105171 5.843245 36 H 3.766336 6.151648 2.191721 3.379516 3.649097 37 H 2.418793 9.355903 7.662142 5.198877 5.118208 38 H 4.382107 11.126834 8.781940 7.130827 7.081446 39 H 6.740509 13.148503 10.446124 9.415912 9.348743 40 H 7.154249 11.831645 8.235428 9.035356 8.998314 41 H 4.965195 9.504775 5.958809 6.588734 6.579720 42 H 4.859600 6.199127 2.364752 3.300596 4.069578 43 H 3.848174 6.622586 3.922016 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950662 6.871205 6.001380 0.000000 10 N 15.511362 14.280229 13.489329 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936777 15.440887 12 C 1.320596 2.207588 1.346200 6.761831 14.289063 13 C 3.587486 2.428089 1.438859 4.646593 12.070251 14 C 4.254592 3.351843 2.457263 3.772911 11.363029 15 C 4.241192 3.171816 2.843956 4.690665 12.118753 16 C 4.074425 3.663090 3.397268 5.664538 13.038243 17 C 4.670943 4.212173 4.344134 6.741217 13.899076 18 C 5.385313 4.399587 4.830032 6.992110 13.898219 19 C 5.483443 3.973882 4.438608 6.252034 13.071134 20 C 4.930782 3.316385 3.464515 5.099063 12.193278 21 C 5.696838 4.549710 3.748336 2.375159 9.921963 22 C 6.681119 5.786239 4.822202 1.342843 8.896296 23 C 8.424658 7.918553 6.779408 2.307127 7.766806 24 C 8.821017 7.957010 6.966185 1.336998 6.853444 25 C 10.241978 9.258553 8.326804 2.434595 5.384497 26 C 11.233699 10.408775 9.392441 3.711211 4.830688 27 C 12.553986 11.630044 10.662270 4.853895 3.507130 28 C 12.962090 11.822106 10.976674 5.054584 2.592737 29 C 12.120979 10.829852 10.087471 4.215179 3.508672 30 C 10.751106 9.511921 8.738820 2.830731 4.830483 31 C 14.366022 13.171337 12.358254 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335145 33 H 2.152455 3.232440 2.130927 6.569692 14.007935 34 H 3.911522 4.066819 3.542018 5.856938 13.250422 35 H 6.165945 5.273983 5.823750 7.947873 14.638028 36 H 6.195503 4.693528 4.159620 2.551409 9.719324 37 H 9.157272 8.823805 7.629795 3.342820 7.697673 38 H 11.076557 10.458200 9.350619 4.067962 5.631108 39 H 13.351335 12.527858 11.509966 5.817583 3.488095 40 H 12.624171 11.187242 10.554147 4.857426 3.489979 41 H 10.159924 8.781026 8.117176 2.472208 5.650379 42 H 4.212740 2.498726 2.051553 4.722692 11.907009 43 H 4.005108 3.239831 2.080960 4.566212 11.814931 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194110 1.550036 0.000000 15 C 3.960985 3.579837 2.535609 1.560245 0.000000 16 C 4.013499 3.662177 3.533696 2.555476 1.397065 17 C 4.390542 4.605588 4.663426 3.827008 2.396720 18 C 4.761481 5.381016 5.048973 4.357506 2.798297 19 C 4.685997 5.302508 4.400068 3.861028 2.428795 20 C 4.268593 4.461588 3.141486 2.585195 1.395345 21 C 5.595441 4.599424 2.495756 1.476517 2.448998 22 C 6.764369 5.482015 3.542684 2.560473 3.653142 23 C 8.770384 7.150628 5.577024 4.719064 5.889492 24 C 8.956232 7.575523 5.636076 4.780663 5.808683 25 C 10.314170 9.000893 6.955681 6.149850 7.087666 26 C 11.415707 9.958217 8.045499 7.277065 8.302400 27 C 12.680471 11.284330 9.287042 8.539452 9.501571 28 C 12.945923 11.731649 9.570376 8.826929 9.648372 29 C 11.993151 10.939209 8.681573 7.931281 8.632574 30 C 10.651944 9.568378 7.342906 6.557443 7.298011 31 C 14.317551 13.140277 10.943657 10.222018 11.003791 32 H 1.081531 3.132754 4.448451 5.200712 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989264 34 H 4.211331 3.435756 3.764975 2.778444 2.177688 35 H 5.501704 6.310893 6.118952 5.444959 3.885099 36 H 5.860968 5.208503 2.918490 2.196932 2.685164 37 H 9.609187 7.878337 6.487339 5.668140 6.855684 38 H 11.384775 9.782731 8.063904 7.316702 8.441137 39 H 13.546043 12.064797 10.153307 9.425041 10.437808 40 H 12.389416 11.489470 9.157137 8.432600 9.002824 41 H 9.953269 9.035060 6.738619 5.952902 6.553480 42 H 3.750511 3.336992 1.087640 2.183528 2.840913 43 H 4.126637 2.786643 1.092422 2.158429 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583850 4.728793 5.031525 4.312031 3.016897 22 C 4.563526 5.759170 6.183093 5.561984 4.329903 23 C 6.532641 7.765225 8.366771 7.891491 6.708676 24 C 6.645366 7.774589 8.149224 7.504399 6.357119 25 C 7.960391 9.010214 9.269827 8.557450 7.478639 26 C 9.098355 10.193329 10.544507 9.889965 8.792904 27 C 10.329621 11.367417 11.631250 10.928901 9.883260 28 C 10.555026 11.489483 11.587863 10.798042 9.837189 29 C 9.599429 10.461404 10.447349 9.597646 8.688163 30 C 8.265197 9.178128 9.229774 8.404196 7.432390 31 C 11.918711 12.809505 12.848699 12.035684 11.123547 32 H 4.659156 4.741314 4.938090 4.948023 4.800304 33 H 4.002662 5.102838 6.035947 6.007839 5.072522 34 H 1.083585 2.134762 3.403582 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976115 4.902517 4.897515 3.942807 2.710086 37 H 7.397404 8.639135 9.318710 8.910542 7.740294 38 H 9.147839 10.312215 10.796651 10.225769 9.084229 39 H 11.221555 12.288338 12.611051 11.944515 10.882671 40 H 10.007782 10.769266 10.618281 9.710083 8.896044 41 H 7.578989 8.414857 8.354986 7.468223 6.546263 42 H 4.047061 4.994045 5.080929 4.178179 2.941278 43 H 4.386284 5.611885 6.095582 5.467336 4.175738 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423869 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013708 4.724546 3.018584 2.505791 1.402002 27 C 7.213685 5.983579 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213389 4.260744 2.791761 29 C 6.470852 5.549891 4.968604 3.755172 2.422225 30 C 5.104710 4.165476 3.793283 2.476326 1.402937 31 C 8.789197 7.742402 6.617696 5.690520 4.221561 32 H 6.510742 7.733023 9.800505 9.936061 11.271896 33 H 4.622915 5.257980 6.614562 7.217865 8.666186 34 H 3.902710 4.656430 6.332594 6.672211 8.049582 35 H 6.077922 7.198094 9.343210 9.096581 10.165094 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838677 3.488485 1.082305 2.238865 2.936776 38 H 6.192560 4.836531 2.714646 2.745041 2.168160 39 H 8.148251 6.872829 5.059929 4.653360 3.406648 40 H 6.957452 6.195830 5.915258 4.625243 3.407895 41 H 4.479330 3.779592 4.067182 2.667055 2.150912 42 H 2.683598 3.844375 6.017541 5.833345 7.025823 43 H 2.807431 3.484393 5.164164 5.366641 6.685868 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421206 2.794386 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408186 13.654352 13.866624 12.866794 11.541271 33 H 9.510043 10.866197 11.430732 10.747982 9.376475 34 H 9.074798 10.360089 10.723342 9.879699 8.525959 35 H 11.443998 12.491082 12.393593 11.229035 10.059265 36 H 6.242339 7.315933 7.307141 6.222115 4.923278 37 H 2.882026 4.213714 5.257450 5.297920 4.309669 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880632 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194685 9.349909 9.488589 8.505624 7.222517 43 H 7.651087 8.912205 9.309113 8.541169 7.218696 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851198 4.165214 0.000000 34 H 12.113536 4.939431 3.522835 0.000000 35 H 13.616109 5.502492 6.990098 4.269262 0.000000 36 H 8.624486 6.675668 5.406546 4.531809 5.891792 37 H 6.588694 10.656702 7.236279 7.090067 10.282935 38 H 4.579056 12.411192 9.229391 8.998334 11.725349 39 H 2.671543 14.540977 11.581038 11.185437 13.476784 40 H 2.673430 13.209370 11.385291 10.387345 11.340355 41 H 4.595657 10.793713 8.953741 7.952937 9.163421 42 H 10.812320 4.593898 3.830999 4.508116 6.114606 43 H 10.685871 5.155807 2.775914 4.419636 7.172610 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592384 2.217545 0.000000 39 H 8.315427 4.660003 2.455866 0.000000 40 H 6.552666 6.323130 4.965330 4.308358 0.000000 41 H 4.121792 4.793383 4.305537 4.963725 2.482534 42 H 2.687684 6.989082 8.339826 10.265455 8.872225 43 H 3.385755 5.985316 7.572169 9.711950 9.104297 41 42 43 41 H 0.000000 42 H 6.522665 0.000000 43 H 6.748214 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400627 0.0577814 0.0549541 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566215549 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1118563722 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2540 1754. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2806 1295. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 4 cycles NFock= 4 Conv=0.53D-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 -0.000000429 -0.000000130 -0.000000273 2 9 -0.000000075 0.000001184 -0.000000011 3 9 0.000000487 0.000000123 0.000000337 4 8 -0.000000382 0.000000126 -0.000000203 5 1 -0.000000346 0.000000341 -0.000000256 6 7 -0.000000282 0.000000191 -0.000000231 7 7 0.000000109 0.000000072 0.000000076 8 7 -0.000000087 -0.000000035 -0.000000100 9 7 0.000000032 -0.000000161 -0.000000015 10 7 0.000000352 -0.000000800 0.000000254 11 6 -0.000000065 0.000000229 -0.000000022 12 6 -0.000000342 0.000000078 -0.000000199 13 6 -0.000000043 -0.000000148 -0.000000003 14 6 -0.000000049 0.000000137 -0.000000039 15 6 0.000000089 0.000000376 0.000000066 16 6 -0.000000045 0.000000702 -0.000000032 17 6 0.000000051 0.000000899 0.000000067 18 6 0.000000337 0.000000966 0.000000278 19 6 0.000000482 0.000000686 0.000000368 20 6 0.000000340 0.000000421 0.000000252 21 6 0.000000057 -0.000000026 -0.000000000 22 6 -0.000000074 -0.000000105 -0.000000034 23 6 -0.000000379 -0.000000247 -0.000000324 24 6 -0.000000107 -0.000000335 -0.000000073 25 6 -0.000000024 -0.000000389 -0.000000034 26 6 -0.000000186 -0.000000558 -0.000000142 27 6 -0.000000104 -0.000000581 -0.000000051 28 6 0.000000169 -0.000000611 0.000000126 29 6 0.000000327 -0.000000494 0.000000279 30 6 0.000000237 -0.000000366 0.000000163 31 6 0.000000285 -0.000000775 0.000000042 32 1 0.000000046 0.000000306 0.000000043 33 1 -0.000000499 0.000000026 -0.000000352 34 1 -0.000000284 0.000000684 -0.000000159 35 1 0.000000413 0.000001156 0.000000342 36 1 0.000000245 -0.000000016 0.000000173 37 1 -0.000000562 -0.000000316 -0.000000408 38 1 -0.000000400 -0.000000553 -0.000000299 39 1 -0.000000220 -0.000000743 -0.000000197 40 1 0.000000541 -0.000000478 0.000000354 41 1 0.000000358 -0.000000272 0.000000245 42 1 0.000000174 -0.000000236 0.000000107 43 1 -0.000000147 -0.000000327 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001184 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000019 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 26 36 Trust test= 0.00D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00310 0.00546 0.00641 0.01100 Eigenvalues --- 0.01290 0.01444 0.01563 0.01581 0.01795 Eigenvalues --- 0.01826 0.01855 0.01885 0.02018 0.02062 Eigenvalues --- 0.02082 0.02096 0.02124 0.02128 0.02165 Eigenvalues --- 0.02167 0.02183 0.02195 0.02200 0.02239 Eigenvalues --- 0.02285 0.02341 0.02427 0.02448 0.02471 Eigenvalues --- 0.02562 0.03881 0.04577 0.05388 0.05509 Eigenvalues --- 0.05659 0.06441 0.06610 0.07171 0.07388 Eigenvalues --- 0.07880 0.08446 0.09187 0.11740 0.12799 Eigenvalues --- 0.15137 0.15590 0.15862 0.15875 0.15970 Eigenvalues --- 0.15999 0.16001 0.16006 0.16028 0.16098 Eigenvalues --- 0.16141 0.16591 0.18940 0.21198 0.22013 Eigenvalues --- 0.22924 0.23079 0.23383 0.23719 0.23858 Eigenvalues --- 0.24054 0.24521 0.24710 0.24836 0.24965 Eigenvalues --- 0.25072 0.25505 0.25878 0.26082 0.26566 Eigenvalues --- 0.26987 0.29548 0.32607 0.33954 0.34391 Eigenvalues --- 0.34537 0.34910 0.35023 0.35273 0.35292 Eigenvalues --- 0.35311 0.35384 0.35426 0.35589 0.35754 Eigenvalues --- 0.35888 0.36098 0.36451 0.37394 0.40241 Eigenvalues --- 0.40911 0.41280 0.41377 0.41763 0.42358 Eigenvalues --- 0.43556 0.43839 0.44661 0.44979 0.45432 Eigenvalues --- 0.45873 0.46499 0.46606 0.46942 0.48430 Eigenvalues --- 0.48582 0.51427 0.52121 0.52317 0.53034 Eigenvalues --- 0.53591 0.54242 0.55142 0.56314 0.57303 Eigenvalues --- 0.60013 0.67391 1.26218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.71421525D-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= 3.23008192D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 0.00000 0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 0.00000 0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 -0.00000 0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 0.00000 0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 0.00000 0.00000 0.00000 0.00000 2.49557 R9 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R11 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53760 R14 2.52656 0.00000 0.00000 0.00000 0.00000 2.52656 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 -0.00000 0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 -0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R21 2.94844 -0.00000 0.00000 0.00000 0.00000 2.94844 R22 2.79021 -0.00000 0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R24 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62394 -0.00000 0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64146 0.00000 0.00000 0.00000 0.00000 2.64146 R28 2.61802 0.00000 0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R30 2.58858 0.00000 0.00000 0.00000 0.00000 2.58858 R31 2.60970 0.00000 0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65719 -0.00000 0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 0.00000 0.00000 0.00000 0.00000 2.77640 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R38 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R39 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R42 2.65066 -0.00000 0.00000 -0.00000 -0.00000 2.65066 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90291 0.00000 0.00000 0.00000 0.00000 1.90292 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 0.00000 0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 0.00000 0.00000 0.00000 0.00000 1.91695 A6 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 0.00000 0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 -0.00000 0.00000 0.00000 0.00000 1.95546 A9 2.01093 -0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A12 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A13 2.21985 0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 -0.00000 0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 0.00000 0.00000 -0.00000 -0.00000 1.91698 A18 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A20 1.91761 -0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 0.00000 0.00000 0.00000 0.00000 1.82799 A22 1.95608 0.00000 0.00000 0.00000 0.00000 1.95608 A23 1.95947 -0.00000 0.00000 0.00000 0.00000 1.95948 A24 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A25 1.93865 0.00000 0.00000 0.00000 0.00000 1.93866 A26 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A27 2.08503 -0.00000 0.00000 0.00000 0.00000 2.08503 A28 2.12782 0.00000 0.00000 -0.00000 -0.00000 2.12782 A29 2.06565 0.00000 0.00000 -0.00000 -0.00000 2.06565 A30 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 A31 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A32 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07548 A33 2.06526 -0.00000 0.00000 -0.00000 -0.00000 2.06526 A34 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A35 2.12661 -0.00000 0.00000 -0.00000 -0.00000 2.12661 A36 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A37 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 A38 2.14283 0.00000 0.00000 -0.00000 -0.00000 2.14283 A39 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 A41 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A42 2.14477 0.00000 0.00000 0.00000 0.00000 2.14477 A43 2.22103 -0.00000 0.00000 0.00000 0.00000 2.22103 A44 2.04748 0.00000 0.00000 -0.00000 -0.00000 2.04748 A45 2.01464 0.00000 0.00000 -0.00000 -0.00000 2.01464 A46 1.96832 0.00000 0.00000 -0.00000 -0.00000 1.96832 A47 2.19500 -0.00000 0.00000 0.00000 0.00000 2.19500 A48 2.11840 0.00000 0.00000 0.00000 0.00000 2.11840 A49 1.95202 0.00000 0.00000 0.00000 0.00000 1.95202 A50 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A51 2.22988 -0.00000 0.00000 0.00000 0.00000 2.22988 A52 1.99806 -0.00000 0.00000 -0.00000 -0.00000 1.99806 A53 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A54 2.18572 -0.00000 0.00000 0.00000 0.00000 2.18572 A55 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A56 2.07883 0.00000 0.00000 -0.00000 -0.00000 2.07883 A57 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A58 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A59 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A60 2.07083 0.00000 0.00000 -0.00000 -0.00000 2.07083 A61 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 A62 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A63 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A64 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A65 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A66 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A67 2.08673 -0.00000 0.00000 0.00000 0.00000 2.08673 A68 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A69 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A70 2.10482 -0.00000 0.00000 0.00000 0.00000 2.10482 A71 2.07936 0.00000 0.00000 -0.00000 -0.00000 2.07936 A72 2.09900 0.00000 0.00000 -0.00000 -0.00000 2.09900 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D2 3.07558 0.00000 0.00000 0.00000 0.00000 3.07558 D3 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D4 3.13060 -0.00000 0.00000 0.00000 0.00000 3.13060 D5 -2.88270 0.00000 0.00000 0.00001 0.00001 -2.88269 D6 -0.81807 0.00000 0.00000 0.00001 0.00001 -0.81806 D7 1.29505 -0.00000 0.00000 0.00000 0.00000 1.29506 D8 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D9 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D10 -0.01073 -0.00000 0.00000 -0.00000 -0.00000 -0.01073 D11 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D12 -0.01168 0.00000 0.00000 -0.00000 -0.00000 -0.01169 D13 -3.03076 0.00000 0.00000 -0.00000 -0.00000 -3.03076 D14 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D15 -3.12731 -0.00000 0.00000 -0.00000 -0.00000 -3.12731 D16 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D17 -3.12643 -0.00000 0.00000 0.00000 0.00000 -3.12643 D18 3.02153 -0.00000 0.00000 0.00000 0.00000 3.02153 D19 -0.11977 -0.00000 0.00000 0.00000 0.00000 -0.11977 D20 1.75482 -0.00000 0.00000 -0.00000 -0.00000 1.75482 D21 -0.35506 -0.00000 0.00000 -0.00000 -0.00000 -0.35507 D22 -2.44382 0.00000 0.00000 -0.00000 -0.00000 -2.44382 D23 -1.23873 -0.00000 0.00000 -0.00000 -0.00000 -1.23873 D24 2.93458 0.00000 0.00000 -0.00000 -0.00000 2.93458 D25 0.84582 0.00000 0.00000 -0.00000 -0.00000 0.84582 D26 0.01281 -0.00000 0.00000 -0.00000 -0.00000 0.01281 D27 -3.07380 -0.00000 0.00000 -0.00000 -0.00000 -3.07380 D28 -0.01189 0.00000 0.00000 0.00000 0.00000 -0.01189 D29 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D30 1.20705 0.00000 0.00000 0.00000 0.00000 1.20705 D31 -0.89110 0.00000 0.00000 -0.00000 -0.00000 -0.89110 D32 -2.95694 0.00000 0.00000 0.00000 0.00000 -2.95694 D33 -2.99504 0.00000 0.00000 0.00000 0.00000 -2.99504 D34 1.19000 -0.00000 0.00000 0.00000 0.00000 1.19000 D35 -0.87585 0.00000 0.00000 0.00000 0.00000 -0.87584 D36 -0.89370 0.00000 0.00000 0.00000 0.00000 -0.89370 D37 -2.99185 -0.00000 0.00000 0.00000 0.00000 -2.99185 D38 1.22549 0.00000 0.00000 0.00000 0.00000 1.22549 D39 -0.08502 0.00000 0.00000 0.00000 0.00000 -0.08501 D40 -3.12102 -0.00000 0.00000 0.00000 0.00000 -3.12102 D41 1.93259 0.00000 0.00000 0.00001 0.00001 1.93259 D42 -1.10342 0.00000 0.00000 0.00000 0.00000 -1.10341 D43 -2.24580 0.00000 0.00000 0.00001 0.00001 -2.24579 D44 1.00138 0.00000 0.00000 0.00000 0.00000 1.00139 D45 0.14492 -0.00000 0.00000 -0.00001 -0.00001 0.14491 D46 -3.00558 0.00000 0.00000 -0.00001 -0.00001 -3.00558 D47 -1.89533 -0.00000 0.00000 -0.00001 -0.00001 -1.89534 D48 1.23735 -0.00000 0.00000 -0.00001 -0.00001 1.23735 D49 2.30364 -0.00000 0.00000 -0.00001 -0.00001 2.30363 D50 -0.84686 -0.00000 0.00000 -0.00001 -0.00001 -0.84687 D51 -3.06592 -0.00000 0.00000 -0.00000 -0.00000 -3.06592 D52 0.01342 -0.00000 0.00000 -0.00000 -0.00000 0.01342 D53 -0.02616 -0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05318 0.00000 0.00000 0.00000 0.00000 3.05318 D55 0.01758 0.00000 0.00000 0.00000 0.00000 0.01758 D56 3.10871 0.00000 0.00000 0.00000 0.00000 3.10871 D57 -3.01955 0.00000 0.00000 0.00000 0.00000 -3.01955 D58 0.07157 0.00000 0.00000 0.00000 0.00000 0.07157 D59 3.13624 0.00000 0.00000 0.00000 0.00000 3.13625 D60 -0.04810 0.00000 0.00000 -0.00000 -0.00000 -0.04811 D61 0.05479 -0.00000 0.00000 0.00000 0.00000 0.05479 D62 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D63 -3.10513 -0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07872 -0.00000 0.00000 0.00000 0.00000 0.07873 D65 0.07982 0.00000 0.00000 0.00000 0.00000 0.07982 D66 -3.01951 0.00000 0.00000 0.00000 0.00000 -3.01950 D67 -0.03502 -0.00000 0.00000 -0.00000 -0.00000 -0.03502 D68 3.06224 -0.00000 0.00000 -0.00000 -0.00000 3.06224 D69 3.04960 0.00000 0.00000 -0.00000 -0.00000 3.04960 D70 -0.04037 0.00000 0.00000 0.00000 0.00000 -0.04037 D71 0.06220 0.00000 0.00000 0.00000 0.00000 0.06220 D72 3.14131 0.00000 0.00000 0.00001 0.00001 3.14131 D73 -3.07063 -0.00000 0.00000 -0.00000 -0.00000 -3.07063 D74 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D75 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D76 3.13509 -0.00000 0.00000 -0.00000 -0.00000 3.13509 D77 -3.12243 0.00000 0.00000 -0.00000 -0.00000 -3.12244 D78 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D79 -3.01339 -0.00000 0.00000 -0.00004 -0.00004 -3.01344 D80 0.12556 -0.00000 0.00000 -0.00004 -0.00004 0.12552 D81 0.14092 -0.00000 0.00000 -0.00004 -0.00004 0.14088 D82 -3.00331 0.00000 0.00000 -0.00004 -0.00004 -3.00336 D83 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D84 0.01126 0.00000 0.00000 -0.00000 -0.00000 0.01126 D85 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00354 D86 -3.12768 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D87 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D88 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D89 -0.00331 -0.00000 0.00000 0.00000 0.00000 -0.00331 D90 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D91 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D92 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D93 3.13001 0.00000 0.00000 0.00000 0.00000 3.13002 D94 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D95 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D96 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D98 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00278 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 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 0.000033 0.000004 NO Predicted change in Energy=-3.163577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180824 5.337589 7.760669 2 9 0 -0.065346 7.398007 1.234136 3 9 0 2.941078 10.139645 4.857079 4 8 0 2.665825 5.910223 5.075261 5 1 0 1.717764 5.731087 5.009074 6 7 0 4.865928 6.190709 1.581524 7 7 0 4.824220 8.209454 2.603023 8 7 0 4.673130 7.214998 3.505707 9 7 0 1.850008 7.718107 8.777660 10 7 0 -0.031894 9.146393 15.999494 11 6 0 4.939193 7.543447 1.468836 12 6 0 4.689481 6.023401 2.879541 13 6 0 4.375565 7.505604 4.883138 14 6 0 2.865286 7.303769 5.167620 15 6 0 2.033322 8.086898 4.105118 16 6 0 1.298528 7.379781 3.150207 17 6 0 0.637445 8.089852 2.156841 18 6 0 0.641850 9.487207 2.121836 19 6 0 1.402792 10.181007 3.048621 20 6 0 2.095277 9.476726 3.997757 21 6 0 2.499615 7.834535 6.496030 22 6 0 2.164483 7.109589 7.622654 23 6 0 1.772728 5.494184 9.386778 24 6 0 1.638392 6.841803 9.765017 25 6 0 1.282459 7.313119 11.110282 26 6 0 1.203275 6.432859 12.198621 27 6 0 0.864325 6.900222 13.459519 28 6 0 0.600935 8.264506 13.644906 29 6 0 0.679950 9.154705 12.563801 30 6 0 1.019234 8.676855 11.308201 31 6 0 0.251986 8.750670 14.943446 32 1 0 5.089517 8.052584 0.526557 33 1 0 4.570690 5.088832 3.406836 34 1 0 1.273425 6.296776 3.125145 35 1 0 0.009648 9.985069 1.385617 36 1 0 2.496913 8.912402 6.617830 37 1 0 1.634142 4.615686 10.003559 38 1 0 1.414552 5.375953 12.075090 39 1 0 0.805591 6.217441 14.300475 40 1 0 0.474696 10.209453 12.714190 41 1 0 1.082946 9.354953 10.464115 42 1 0 4.665409 8.536169 5.075203 43 1 0 4.939811 6.833734 5.533986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203210 0.000000 3 F 5.662912 5.448016 0.000000 4 O 2.788289 4.942371 4.243981 0.000000 5 H 2.817897 4.495359 4.577661 0.967104 0.000000 6 N 6.791129 5.088783 5.479817 4.138276 4.676568 7 N 6.468112 5.142000 3.514631 4.007131 4.645584 8 N 5.276454 5.258011 3.657837 2.862729 3.632670 9 N 2.609708 7.789467 4.735529 4.200209 4.262391 10 N 9.342448 14.868550 11.574909 11.708516 11.641089 11 C 7.215371 5.012151 4.713056 4.565296 5.118158 12 C 5.530742 5.215868 4.889891 2.988174 3.667623 13 C 4.218692 5.748781 2.999433 2.346351 3.198230 14 C 3.325396 4.906096 2.853835 1.410775 1.953272 15 C 4.576409 3.622363 2.367116 2.465593 2.542942 16 C 5.119117 2.351980 3.637064 2.781175 2.519788 17 C 6.431164 1.350537 4.098739 4.169207 3.855657 18 C 7.168278 2.377582 3.632310 5.061028 4.858206 19 C 6.802017 3.632200 2.374563 4.893069 4.872819 20 C 5.594577 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870018 2.862618 2.397746 2.691992 22 C 1.777442 6.772628 4.175254 2.859901 2.988416 23 C 1.683833 8.571384 6.592687 4.422656 4.384454 24 C 2.564040 8.717110 6.054800 4.890528 4.884566 25 C 3.991201 9.968050 7.059944 6.348487 6.317994 26 C 4.674466 11.079749 8.405859 7.290710 7.242014 27 C 6.054080 12.270781 9.423839 8.632571 8.573521 28 C 6.759226 12.458810 9.285382 9.123882 9.068799 29 C 6.316096 11.489246 8.091748 8.399321 8.358954 30 C 5.008490 10.212666 6.888412 7.015344 6.988884 31 C 8.183020 13.779535 10.530682 10.548736 10.486093 32 H 8.256154 5.244212 5.265457 5.581640 6.070505 33 H 4.972847 5.616559 5.501777 2.662112 3.334494 34 H 4.819907 2.565333 4.533023 2.427170 2.016588 35 H 8.182565 2.592578 4.546231 6.105171 5.843240 36 H 3.766336 6.151644 2.191723 3.379516 3.649100 37 H 2.418793 9.355872 7.662145 5.198876 5.118203 38 H 4.382108 11.126773 8.781955 7.130830 7.081430 39 H 6.740509 13.148440 10.446134 9.415913 9.348729 40 H 7.154250 11.831632 8.235418 9.035356 8.998322 41 H 4.965196 9.504774 5.958796 6.588734 6.579732 42 H 4.859610 6.199133 2.364748 3.300595 4.069578 43 H 3.848192 6.622591 3.922013 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950666 6.871208 6.001385 0.000000 10 N 15.511370 14.280235 13.489339 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936780 15.440892 12 C 1.320596 2.207588 1.346200 6.761837 14.289074 13 C 3.587487 2.428089 1.438859 4.646600 12.070263 14 C 4.254592 3.351842 2.457262 3.772911 11.363029 15 C 4.241193 3.171817 2.843957 4.690656 12.118739 16 C 4.074433 3.663097 3.397275 5.664523 13.038218 17 C 4.670953 4.212182 4.344142 6.741198 13.899041 18 C 5.385320 4.399593 4.830037 6.992091 13.898182 19 C 5.483444 3.973884 4.438609 6.252020 13.071108 20 C 4.930780 3.316383 3.464514 5.099056 12.193263 21 C 5.696838 4.549709 3.748336 2.375159 9.921962 22 C 6.681123 5.786242 4.822207 1.342843 8.896296 23 C 8.424668 7.918562 6.779420 2.307126 7.766808 24 C 8.821024 7.957017 6.966195 1.336998 6.853444 25 C 10.241986 9.258560 8.326815 2.434595 5.384498 26 C 11.233717 10.408795 9.392464 3.711213 4.830688 27 C 12.554004 11.630063 10.662292 4.853897 3.507130 28 C 12.962098 11.822112 10.976684 5.054584 2.592736 29 C 12.120978 10.829846 10.087469 4.215177 3.508671 30 C 10.751104 9.511914 8.738816 2.830728 4.830483 31 C 14.366030 13.171343 12.358264 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335148 33 H 2.152455 3.232440 2.130927 6.569699 14.007949 34 H 3.911533 4.066828 3.542027 5.856924 13.250398 35 H 6.165955 5.273992 5.823756 7.947851 14.637982 36 H 6.195500 4.693524 4.159617 2.551410 9.719323 37 H 9.157282 8.823814 7.629807 3.342820 7.697676 38 H 11.076586 10.458232 9.350655 4.067967 5.631108 39 H 13.351359 12.527884 11.509996 5.817585 3.488095 40 H 12.624162 11.187227 10.554136 4.857423 3.489978 41 H 10.159913 8.781006 8.117160 2.472202 5.650379 42 H 4.212740 2.498726 2.051553 4.722700 11.907022 43 H 4.005108 3.239831 2.080960 4.566226 11.814953 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550035 0.000000 15 C 3.960986 3.579838 2.535610 1.560245 0.000000 16 C 4.013507 3.662184 3.533700 2.555477 1.397065 17 C 4.390553 4.605596 4.663430 3.827008 2.396720 18 C 4.761489 5.381021 5.048976 4.357507 2.798297 19 C 4.685998 5.302509 4.400069 3.861029 2.428795 20 C 4.268591 4.461587 3.141486 2.585196 1.395345 21 C 5.595440 4.599425 2.495757 1.476517 2.448995 22 C 6.764372 5.482020 3.542691 2.560474 3.653136 23 C 8.770392 7.150640 5.577037 4.719065 5.889483 24 C 8.956238 7.575533 5.636088 4.780663 5.808674 25 C 10.314176 9.000903 6.955694 6.149850 7.087655 26 C 11.415724 9.958239 8.045526 7.277069 8.302386 27 C 12.680488 11.284351 9.287067 8.539455 9.501557 28 C 12.945929 11.731660 9.570389 8.826929 9.648359 29 C 11.993146 10.939209 8.681572 7.931277 8.632563 30 C 10.651939 9.568377 7.342903 6.557440 7.298002 31 C 14.317556 13.140288 10.943669 10.222018 11.003777 32 H 1.081531 3.132754 4.448451 5.200711 4.706125 33 H 3.149090 1.079615 2.838720 3.303742 3.989265 34 H 4.211342 3.435767 3.764980 2.778445 2.177688 35 H 5.501714 6.310900 6.118956 5.444959 3.885099 36 H 5.860965 5.208502 2.918488 2.196932 2.685162 37 H 9.609196 7.878349 6.487352 5.668140 6.855674 38 H 11.384803 9.782764 8.063943 7.316710 8.441123 39 H 13.546066 12.064824 10.153340 9.425047 10.437792 40 H 12.389403 11.489463 9.157126 8.432594 9.002815 41 H 9.953253 9.035049 6.738601 5.952895 6.553475 42 H 3.750511 3.336991 1.087640 2.183528 2.840914 43 H 4.126637 2.786643 1.092422 2.158428 3.472717 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805007 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583845 4.728788 5.031520 4.312028 3.016895 22 C 4.563515 5.759156 6.183080 5.561975 4.329897 23 C 6.532623 7.765201 8.366749 7.891476 6.708668 24 C 6.645347 7.774565 8.149201 7.504383 6.357111 25 C 7.960370 9.010186 9.269799 8.557431 7.478628 26 C 9.098326 10.193289 10.544469 9.889940 8.792893 27 C 10.329590 11.367376 11.631210 10.928875 9.883247 28 C 10.555003 11.489451 11.587830 10.798018 9.837176 29 C 9.599414 10.461383 10.447327 9.597627 8.688151 30 C 8.265185 9.178112 9.229756 8.404181 7.432379 31 C 11.918686 12.809471 12.848664 12.035659 11.123533 32 H 4.659164 4.741325 4.938098 4.948024 4.800301 33 H 4.002668 5.102845 6.035951 6.007840 5.072521 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976112 4.902513 4.897511 3.942805 2.710084 37 H 7.397384 8.639110 9.318686 8.910527 7.740285 38 H 9.147805 10.312168 10.796608 10.225743 9.084219 39 H 11.221520 12.288289 12.611004 11.944485 10.882658 40 H 10.007773 10.769253 10.618264 9.710067 8.896032 41 H 7.578987 8.414854 8.354979 7.468214 6.546254 42 H 4.047065 4.994050 5.080933 4.178181 2.941278 43 H 4.386287 5.611889 6.095585 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469205 0.000000 26 C 6.013712 4.724548 3.018584 2.505791 1.402002 27 C 7.213688 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213390 4.260744 2.791761 29 C 6.470848 5.549889 4.968607 3.755172 2.422225 30 C 5.104706 4.165474 3.793285 2.476326 1.402938 31 C 8.789197 7.742402 6.617697 5.690521 4.221561 32 H 6.510741 7.733024 9.800511 9.936066 11.271900 33 H 4.622916 5.257986 6.614576 7.217877 8.666199 34 H 3.902706 4.656420 6.332575 6.672193 8.049562 35 H 6.077916 7.198079 9.343183 9.096553 10.165061 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936778 38 H 6.192568 4.836535 2.714644 2.745043 2.168160 39 H 8.148256 6.872831 5.059928 4.653361 3.406648 40 H 6.957446 6.195827 5.915261 4.625243 3.407895 41 H 4.479322 3.779588 4.067185 2.667055 2.150912 42 H 2.683599 3.844382 6.017554 5.833358 7.025837 43 H 2.807434 3.484405 5.164186 5.366661 6.685889 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408201 13.654366 13.866628 12.866787 11.541264 33 H 9.510067 10.866220 11.430746 10.747986 9.376477 34 H 9.074768 10.360058 10.723320 9.879687 8.525949 35 H 11.443950 12.491032 12.393552 11.229008 10.059243 36 H 6.242344 7.315936 7.307140 6.222109 4.923271 37 H 2.882023 4.213714 5.257453 5.297925 4.309675 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194716 9.349937 9.488602 8.505621 7.222510 43 H 7.651128 8.912244 9.309134 8.541173 7.218697 31 32 33 34 35 31 C 0.000000 32 H 15.222869 0.000000 33 H 12.851212 4.165214 0.000000 34 H 12.113513 4.939441 3.522844 0.000000 35 H 13.616064 5.502504 6.990104 4.269261 0.000000 36 H 8.624485 6.675665 5.406545 4.531807 5.891787 37 H 6.588697 10.656709 7.236293 7.090047 10.282907 38 H 4.579055 12.411218 9.229425 8.998297 11.725295 39 H 2.671543 14.540997 11.581067 11.185400 13.476725 40 H 2.673430 13.209355 11.385287 10.387338 11.340335 41 H 4.595656 10.793695 8.953734 7.952938 9.163414 42 H 10.812333 4.593898 3.830998 4.508122 6.114611 43 H 10.685892 5.155808 2.775914 4.419641 7.172613 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592395 2.217536 0.000000 39 H 8.315433 4.660000 2.455866 0.000000 40 H 6.552656 6.323137 4.965330 4.308358 0.000000 41 H 4.121779 4.793390 4.305537 4.963725 2.482534 42 H 2.687681 6.989096 8.339872 10.265493 8.872209 43 H 3.385755 5.985338 7.572227 9.711999 9.104288 41 42 43 41 H 0.000000 42 H 6.522640 0.000000 43 H 6.748195 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400616 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567828263 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1120176750 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.000045 -0.000025 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3306 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2888 228. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 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 -0.000000407 -0.000000118 -0.000000319 2 9 -0.000000068 0.000001193 -0.000000023 3 9 0.000000449 0.000000132 0.000000369 4 8 -0.000000342 0.000000128 -0.000000237 5 1 -0.000000332 0.000000356 -0.000000254 6 7 -0.000000315 0.000000195 -0.000000191 7 7 0.000000117 0.000000096 0.000000039 8 7 -0.000000093 -0.000000016 -0.000000053 9 7 0.000000051 -0.000000190 0.000000051 10 7 0.000000360 -0.000000808 0.000000244 11 6 -0.000000045 0.000000226 -0.000000015 12 6 -0.000000317 0.000000031 -0.000000256 13 6 -0.000000042 -0.000000153 -0.000000012 14 6 -0.000000084 0.000000094 -0.000000019 15 6 0.000000069 0.000000445 0.000000075 16 6 -0.000000072 0.000000686 -0.000000017 17 6 0.000000064 0.000000960 0.000000072 18 6 0.000000327 0.000000960 0.000000290 19 6 0.000000482 0.000000590 0.000000383 20 6 0.000000361 0.000000420 0.000000194 21 6 0.000000032 -0.000000001 0.000000030 22 6 -0.000000110 -0.000000082 -0.000000141 23 6 -0.000000402 -0.000000250 -0.000000266 24 6 -0.000000162 -0.000000267 -0.000000084 25 6 -0.000000025 -0.000000413 -0.000000020 26 6 -0.000000191 -0.000000543 -0.000000188 27 6 -0.000000079 -0.000000664 -0.000000074 28 6 0.000000174 -0.000000605 0.000000107 29 6 0.000000321 -0.000000465 0.000000201 30 6 0.000000243 -0.000000405 0.000000141 31 6 0.000000251 -0.000000725 0.000000175 32 1 0.000000053 0.000000308 0.000000046 33 1 -0.000000497 0.000000022 -0.000000350 34 1 -0.000000267 0.000000679 -0.000000168 35 1 0.000000434 0.000001153 0.000000331 36 1 0.000000264 -0.000000025 0.000000183 37 1 -0.000000538 -0.000000342 -0.000000378 38 1 -0.000000368 -0.000000539 -0.000000291 39 1 -0.000000205 -0.000000741 -0.000000169 40 1 0.000000541 -0.000000468 0.000000368 41 1 0.000000357 -0.000000276 0.000000244 42 1 0.000000166 -0.000000233 0.000000100 43 1 -0.000000156 -0.000000344 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000019 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 26 37 DE= 1.68D-11 DEPred=-3.16D-12 R=-5.32D+00 Trust test=-5.32D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00312 0.00547 0.00657 0.01089 Eigenvalues --- 0.01287 0.01449 0.01558 0.01577 0.01796 Eigenvalues --- 0.01818 0.01841 0.01896 0.02015 0.02062 Eigenvalues --- 0.02083 0.02094 0.02124 0.02128 0.02166 Eigenvalues --- 0.02166 0.02181 0.02195 0.02200 0.02228 Eigenvalues --- 0.02281 0.02343 0.02426 0.02449 0.02471 Eigenvalues --- 0.02563 0.03869 0.04591 0.05388 0.05501 Eigenvalues --- 0.05663 0.06446 0.06577 0.07174 0.07379 Eigenvalues --- 0.07843 0.08446 0.09182 0.11742 0.12799 Eigenvalues --- 0.15138 0.15592 0.15862 0.15869 0.15970 Eigenvalues --- 0.15999 0.16001 0.16006 0.16027 0.16093 Eigenvalues --- 0.16139 0.16579 0.18947 0.21143 0.22013 Eigenvalues --- 0.22914 0.23068 0.23391 0.23714 0.23844 Eigenvalues --- 0.24055 0.24501 0.24711 0.24834 0.24966 Eigenvalues --- 0.25064 0.25499 0.25879 0.26079 0.26567 Eigenvalues --- 0.26997 0.29554 0.32601 0.33927 0.34388 Eigenvalues --- 0.34523 0.34910 0.35026 0.35276 0.35291 Eigenvalues --- 0.35311 0.35384 0.35422 0.35587 0.35759 Eigenvalues --- 0.35886 0.36096 0.36414 0.37301 0.40044 Eigenvalues --- 0.40904 0.41292 0.41390 0.41745 0.42357 Eigenvalues --- 0.43549 0.43820 0.44668 0.44945 0.45432 Eigenvalues --- 0.45856 0.46473 0.46604 0.46947 0.48410 Eigenvalues --- 0.48558 0.51420 0.52144 0.52332 0.52985 Eigenvalues --- 0.53585 0.54143 0.55152 0.56324 0.57301 Eigenvalues --- 0.59996 0.67229 1.26194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-8.22060016D-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: 0.25612 0.74388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 -0.00000 0.00000 3.35888 R2 3.18198 0.00000 0.00000 -0.00000 0.00000 3.18198 R3 2.55214 0.00000 0.00000 -0.00000 0.00000 2.55214 R4 2.60019 0.00000 0.00000 -0.00000 0.00000 2.60019 R5 1.82756 -0.00000 0.00000 -0.00000 0.00000 1.82756 R6 2.66598 0.00000 0.00000 -0.00000 0.00000 2.66598 R7 2.56889 0.00000 0.00000 0.00000 0.00000 2.56889 R8 2.49557 -0.00000 -0.00000 0.00000 -0.00000 2.49557 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 -0.00000 0.00000 -0.00000 2.49499 R11 2.54395 0.00000 0.00000 -0.00000 0.00000 2.54395 R12 2.71905 0.00000 -0.00000 0.00000 -0.00000 2.71905 R13 2.53760 0.00000 0.00000 -0.00000 0.00000 2.53760 R14 2.52656 0.00000 -0.00000 0.00000 -0.00000 2.52656 R15 2.19763 0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04380 -0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 0.00000 0.00000 -0.00000 0.00000 2.92914 R19 2.05534 -0.00000 0.00000 -0.00000 0.00000 2.05534 R20 2.06438 -0.00000 0.00000 -0.00000 0.00000 2.06438 R21 2.94844 0.00000 -0.00000 0.00000 -0.00000 2.94844 R22 2.79021 0.00000 0.00000 -0.00000 0.00000 2.79021 R23 2.64007 0.00000 -0.00000 0.00000 -0.00000 2.64007 R24 2.63682 -0.00000 -0.00000 0.00000 -0.00000 2.63682 R25 2.62394 0.00000 0.00000 -0.00000 0.00000 2.62394 R26 2.04768 0.00000 -0.00000 0.00000 -0.00000 2.04768 R27 2.64146 -0.00000 -0.00000 0.00000 -0.00000 2.64146 R28 2.61802 -0.00000 0.00000 -0.00000 0.00000 2.61802 R29 2.06107 -0.00000 -0.00000 0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 -0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 1.78475 A5 1.91695 -0.00000 -0.00000 0.00000 -0.00000 1.91695 A6 2.11052 0.00000 0.00000 -0.00000 0.00000 2.11052 A7 2.24793 -0.00000 0.00000 -0.00000 0.00000 2.24793 A8 1.95546 0.00000 -0.00000 -0.00000 -0.00000 1.95546 A9 2.01093 0.00000 -0.00000 0.00000 -0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 0.00000 2.15096 A11 2.12125 -0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 -0.00000 -0.00000 0.00000 -0.00000 1.92481 A13 2.21985 0.00000 0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A16 1.88106 -0.00000 0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 0.00000 0.00000 0.00000 1.91698 A18 1.92903 0.00000 -0.00000 0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A20 1.91761 0.00000 0.00000 -0.00000 0.00000 1.91761 A21 1.82799 -0.00000 -0.00000 0.00000 -0.00000 1.82799 A22 1.95608 0.00000 -0.00000 0.00000 0.00000 1.95608 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0.07157 D59 3.13625 -0.00000 -0.00000 0.00000 -0.00000 3.13625 D60 -0.04811 -0.00000 0.00000 -0.00000 0.00000 -0.04810 D61 0.05479 -0.00000 -0.00000 -0.00000 -0.00000 0.05479 D62 -3.12956 0.00000 0.00000 -0.00000 0.00000 -3.12956 D63 -3.10513 0.00000 -0.00000 0.00000 0.00000 -3.10513 D64 0.07873 -0.00000 -0.00000 0.00000 -0.00000 0.07873 D65 0.07982 0.00000 -0.00000 0.00000 -0.00000 0.07982 D66 -3.01950 -0.00000 -0.00000 0.00000 -0.00000 -3.01951 D67 -0.03502 0.00000 0.00000 -0.00000 0.00000 -0.03502 D68 3.06224 0.00000 0.00000 -0.00000 0.00000 3.06224 D69 3.04960 0.00000 0.00000 0.00000 0.00000 3.04960 D70 -0.04037 -0.00000 -0.00000 -0.00000 -0.00000 -0.04037 D71 0.06220 0.00000 -0.00000 0.00000 -0.00000 0.06220 D72 3.14131 -0.00000 -0.00001 0.00000 -0.00000 3.14131 D73 -3.07063 0.00000 0.00000 0.00000 0.00000 -3.07063 D74 0.00848 -0.00000 -0.00000 0.00000 -0.00000 0.00848 D75 0.00556 -0.00000 0.00000 -0.00000 0.00000 0.00557 D76 3.13509 0.00000 0.00000 -0.00000 -0.00000 3.13509 D77 -3.12244 -0.00000 0.00000 0.00000 0.00000 -3.12243 D78 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D79 -3.01344 0.00000 0.00003 0.00000 0.00003 -3.01340 D80 0.12552 0.00000 0.00003 0.00000 0.00003 0.12555 D81 0.14088 0.00000 0.00003 0.00000 0.00003 0.14091 D82 -3.00336 0.00000 0.00003 0.00000 0.00003 -3.00332 D83 -3.14070 -0.00000 -0.00000 0.00000 0.00000 -3.14070 D84 0.01126 0.00000 0.00000 0.00000 0.00000 0.01126 D85 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D86 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12768 D87 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D88 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D89 -0.00331 -0.00000 -0.00000 -0.00000 -0.00000 -0.00331 D90 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D91 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 D92 -3.13951 0.00000 0.00000 -0.00000 0.00000 -3.13951 D93 3.13002 -0.00000 -0.00000 0.00000 -0.00000 3.13001 D94 -0.00806 -0.00000 -0.00000 -0.00000 -0.00000 -0.00806 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D96 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 -0.00000 -0.00000 -0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D101 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D102 -0.00182 -0.00000 -0.00000 0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.599841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180814 5.337589 7.760668 2 9 0 -0.065340 7.398023 1.234128 3 9 0 2.941086 10.139644 4.857082 4 8 0 2.665813 5.910223 5.075260 5 1 0 1.717751 5.731093 5.009072 6 7 0 4.865924 6.190702 1.581526 7 7 0 4.824226 8.209445 2.603027 8 7 0 4.673128 7.214989 3.505710 9 7 0 1.850005 7.718108 8.777660 10 7 0 -0.031890 9.146390 15.999497 11 6 0 4.939197 7.543439 1.468840 12 6 0 4.689473 6.023393 2.879543 13 6 0 4.375561 7.505596 4.883140 14 6 0 2.865280 7.303768 5.167619 15 6 0 2.033323 8.086902 4.105116 16 6 0 1.298528 7.379789 3.150202 17 6 0 0.637452 8.089864 2.156835 18 6 0 0.641863 9.487219 2.121832 19 6 0 1.402807 10.181015 3.048619 20 6 0 2.095285 9.476730 3.997756 21 6 0 2.499611 7.834534 6.496030 22 6 0 2.164477 7.109589 7.622654 23 6 0 1.772721 5.494185 9.386777 24 6 0 1.638390 6.841804 9.765017 25 6 0 1.282458 7.313120 11.110282 26 6 0 1.203312 6.432865 12.198628 27 6 0 0.864364 6.900227 13.459527 28 6 0 0.600937 8.264505 13.644908 29 6 0 0.679915 9.154698 12.563796 30 6 0 1.019199 8.676849 11.308195 31 6 0 0.251989 8.750668 14.943448 32 1 0 5.089526 8.052576 0.526561 33 1 0 4.570676 5.088824 3.406836 34 1 0 1.273421 6.296784 3.125139 35 1 0 0.009667 9.985084 1.385610 36 1 0 2.496912 8.912402 6.617830 37 1 0 1.634131 4.615687 10.003558 38 1 0 1.414620 5.375964 12.075102 39 1 0 0.805659 6.217450 14.300489 40 1 0 0.474633 10.209442 12.714180 41 1 0 1.082882 9.354944 10.464104 42 1 0 4.665410 8.536159 5.075206 43 1 0 4.939803 6.833722 5.533989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203216 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817899 4.495361 4.577660 0.967104 0.000000 6 N 6.791128 5.088779 5.479818 4.138276 4.676570 7 N 6.468110 5.141998 3.514633 4.007131 4.645586 8 N 5.276451 5.258009 3.657838 2.862729 3.632671 9 N 2.609708 7.789472 4.735528 4.200209 4.262391 10 N 9.342447 14.868559 11.574911 11.708515 11.641089 11 C 7.215369 5.012148 4.713057 4.565297 5.118159 12 C 5.530740 5.215865 4.889892 2.988174 3.667624 13 C 4.218689 5.748780 2.999434 2.346351 3.198230 14 C 3.325396 4.906096 2.853835 1.410775 1.953272 15 C 4.576411 3.622363 2.367116 2.465593 2.542943 16 C 5.119121 2.351980 3.637064 2.781175 2.519790 17 C 6.431169 1.350537 4.098739 4.169207 3.855659 18 C 7.168283 2.377582 3.632310 5.061028 4.858207 19 C 6.802020 3.632200 2.374563 4.893068 4.872820 20 C 5.594579 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870019 2.862618 2.397746 2.691991 22 C 1.777442 6.772632 4.175253 2.859901 2.988416 23 C 1.683833 8.571392 6.592686 4.422656 4.384456 24 C 2.564040 8.717118 6.054799 4.890528 4.884567 25 C 3.991200 9.968059 7.059943 6.348487 6.317995 26 C 4.674465 11.079769 8.405854 7.290709 7.242020 27 C 6.054079 12.270801 9.423835 8.632571 8.573526 28 C 6.759225 12.458819 9.285382 9.123882 9.068799 29 C 6.316095 11.489243 8.091752 8.399321 8.358950 30 C 5.008489 10.212662 6.888417 7.015344 6.988878 31 C 8.183019 13.779544 10.530683 10.548736 10.486092 32 H 8.256153 5.244209 5.265459 5.581641 6.070507 33 H 4.972844 5.616556 5.501777 2.662111 3.334494 34 H 4.819911 2.565333 4.533023 2.427170 2.016590 35 H 8.182570 2.592578 4.546231 6.105171 5.843241 36 H 3.766336 6.151644 2.191723 3.379516 3.649099 37 H 2.418793 9.355881 7.662144 5.198877 5.118205 38 H 4.382107 11.126802 8.781945 7.130828 7.081440 39 H 6.740509 13.148467 10.446128 9.415913 9.348737 40 H 7.154249 11.831621 8.235427 9.035356 8.998313 41 H 4.965195 9.504758 5.958807 6.588734 6.579721 42 H 4.859607 6.199132 2.364749 3.300596 4.069578 43 H 3.848186 6.622590 3.922013 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950665 6.871207 6.001384 0.000000 10 N 15.511369 14.280235 13.489337 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440892 12 C 1.320596 2.207588 1.346200 6.761836 14.289072 13 C 3.587487 2.428089 1.438859 4.646598 12.070261 14 C 4.254592 3.351843 2.457262 3.772911 11.363029 15 C 4.241192 3.171817 2.843957 4.690659 12.118742 16 C 4.074430 3.663096 3.397273 5.664527 13.038223 17 C 4.670950 4.212181 4.344140 6.741202 13.899049 18 C 5.385318 4.399592 4.830035 6.992096 13.898190 19 C 5.483443 3.973883 4.438608 6.252024 13.071114 20 C 4.930780 3.316383 3.464514 5.099058 12.193268 21 C 5.696838 4.549710 3.748336 2.375159 9.921963 22 C 6.681122 5.786242 4.822205 1.342843 8.896296 23 C 8.424665 7.918559 6.779416 2.307127 7.766807 24 C 8.821022 7.957015 6.966192 1.336998 6.853444 25 C 10.241984 9.258558 8.326812 2.434595 5.384497 26 C 11.233709 10.408785 9.392453 3.711211 4.830688 27 C 12.553996 11.630054 10.662282 4.853896 3.507130 28 C 12.962096 11.822111 10.976682 5.054584 2.592736 29 C 12.120982 10.829853 10.087475 4.215179 3.508671 30 C 10.751108 9.511921 8.738823 2.830731 4.830483 31 C 14.366029 13.171342 12.358262 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335148 33 H 2.152455 3.232440 2.130927 6.569698 14.007946 34 H 3.911531 4.066828 3.542025 5.856927 13.250403 35 H 6.165951 5.273991 5.823755 7.947856 14.637992 36 H 6.195501 4.693525 4.159618 2.551409 9.719324 37 H 9.157280 8.823812 7.629804 3.342820 7.697673 38 H 11.076571 10.458213 9.350635 4.067963 5.631108 39 H 13.351348 12.527870 11.509981 5.817583 3.488095 40 H 12.624171 11.187240 10.554148 4.857426 3.489978 41 H 10.159923 8.781022 8.117175 2.472206 5.650379 42 H 4.212740 2.498726 2.051553 4.722698 11.907020 43 H 4.005109 3.239831 2.080960 4.566223 11.814949 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960986 3.579837 2.535610 1.560245 0.000000 16 C 4.013506 3.662181 3.533699 2.555477 1.397065 17 C 4.390550 4.605593 4.663429 3.827008 2.396720 18 C 4.761487 5.381019 5.048976 4.357507 2.798297 19 C 4.685997 5.302508 4.400069 3.861028 2.428795 20 C 4.268591 4.461586 3.141486 2.585195 1.395345 21 C 5.595440 4.599425 2.495756 1.476517 2.448996 22 C 6.764371 5.482019 3.542689 2.560474 3.653137 23 C 8.770390 7.150637 5.577033 4.719065 5.889486 24 C 8.956236 7.575530 5.636084 4.780663 5.808676 25 C 10.314174 9.000901 6.955690 6.149850 7.087657 26 C 11.415716 9.958229 8.045513 7.277067 8.302391 27 C 12.680480 11.284342 9.287055 8.539453 9.501562 28 C 12.945928 11.731657 9.570386 8.826930 9.648362 29 C 11.993152 10.939213 8.681579 7.931280 8.632564 30 C 10.651945 9.568382 7.342911 6.557442 7.298002 31 C 14.317555 13.140286 10.943667 10.222018 11.003780 32 H 1.081531 3.132754 4.448451 5.200711 4.706125 33 H 3.149090 1.079615 2.838720 3.303741 3.989263 34 H 4.211341 3.435764 3.764979 2.778445 2.177688 35 H 5.501711 6.310897 6.118955 5.444959 3.885099 36 H 5.860966 5.208502 2.918489 2.196932 2.685162 37 H 9.609194 7.878347 6.487349 5.668140 6.855677 38 H 11.384787 9.782747 8.063921 7.316704 8.441129 39 H 13.546055 12.064812 10.153323 9.425043 10.437798 40 H 12.389414 11.489472 9.157139 8.432598 9.002815 41 H 9.953265 9.035060 6.738618 5.952900 6.553472 42 H 3.750511 3.336991 1.087640 2.183528 2.840914 43 H 4.126637 2.786644 1.092422 2.158428 3.472717 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583846 4.728789 5.031521 4.312028 3.016895 22 C 4.563518 5.759160 6.183083 5.561977 4.329899 23 C 6.532628 7.765208 8.366756 7.891480 6.708671 24 C 6.645352 7.774572 8.149207 7.504387 6.357113 25 C 7.960375 9.010193 9.269806 8.557436 7.478631 26 C 9.098337 10.193305 10.544484 9.889949 8.792897 27 C 10.329601 11.367391 11.631224 10.928884 9.883251 28 C 10.555008 11.489458 11.587838 10.798024 9.837179 29 C 9.599413 10.461382 10.447327 9.597629 8.688154 30 C 8.265182 9.178109 9.229754 8.404181 7.432381 31 C 11.918691 12.809478 12.848672 12.035665 11.123537 32 H 4.659163 4.741323 4.938096 4.948023 4.800301 33 H 4.002665 5.102842 6.035949 6.007838 5.072520 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976112 4.902513 4.897512 3.942805 2.710084 37 H 7.397390 8.639117 9.318693 8.910531 7.740288 38 H 9.147821 10.312190 10.796627 10.225754 9.084223 39 H 11.221535 12.288310 12.611023 11.944497 10.882662 40 H 10.007767 10.769246 10.618259 9.710066 8.896034 41 H 7.578977 8.414841 8.354969 7.468210 6.546254 42 H 4.047064 4.994049 5.080932 4.178180 2.941278 43 H 4.386286 5.611888 6.095584 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013709 4.724546 3.018584 2.505791 1.402002 27 C 7.213686 5.983580 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213389 4.260744 2.791761 29 C 6.470851 5.549890 4.968605 3.755172 2.422225 30 C 5.104709 4.165475 3.793283 2.476326 1.402937 31 C 8.789197 7.742402 6.617696 5.690520 4.221561 32 H 6.510741 7.733024 9.800510 9.936064 11.271899 33 H 4.622916 5.257984 6.614572 7.217874 8.666196 34 H 3.902707 4.656422 6.332581 6.672198 8.049567 35 H 6.077917 7.198082 9.343191 9.096560 10.165069 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838677 3.488484 1.082305 2.238865 2.936776 38 H 6.192562 4.836532 2.714646 2.745041 2.168160 39 H 8.148253 6.872829 5.059929 4.653361 3.406648 40 H 6.957450 6.195829 5.915259 4.625243 3.407895 41 H 4.479328 3.779591 4.067182 2.667055 2.150912 42 H 2.683599 3.844379 6.017550 5.833354 7.025833 43 H 2.807433 3.484402 5.164179 5.366656 6.685884 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421206 2.794386 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408193 13.654359 13.866627 12.866793 11.541270 33 H 9.510057 10.866211 11.430743 10.747989 9.376481 34 H 9.074780 10.360070 10.723324 9.879684 8.525945 35 H 11.443968 12.491050 12.393561 11.229007 10.059241 36 H 6.242340 7.315934 7.307141 6.222113 4.923276 37 H 2.882025 4.213714 5.257450 5.297921 4.309670 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194700 9.349923 9.488599 8.505630 7.222521 43 H 7.651109 8.912227 9.309130 8.541181 7.218706 31 32 33 34 35 31 C 0.000000 32 H 15.222869 0.000000 33 H 12.851209 4.165214 0.000000 34 H 12.113517 4.939440 3.522841 0.000000 35 H 13.616074 5.502501 6.990101 4.269262 0.000000 36 H 8.624486 6.675665 5.406545 4.531807 5.891787 37 H 6.588695 10.656708 7.236290 7.090053 10.282915 38 H 4.579055 12.411204 9.229408 8.998315 11.725320 39 H 2.671542 14.540986 11.581054 11.185416 13.476749 40 H 2.673430 13.209366 11.385295 10.387331 11.340327 41 H 4.595656 10.793707 8.953743 7.952927 9.163401 42 H 10.812331 4.593898 3.830999 4.508121 6.114610 43 H 10.685888 5.155808 2.775915 4.419639 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592387 2.217543 0.000000 39 H 8.315428 4.660002 2.455866 0.000000 40 H 6.552664 6.323132 4.965330 4.308358 0.000000 41 H 4.121789 4.793384 4.305537 4.963725 2.482534 42 H 2.687682 6.989092 8.339845 10.265473 8.872227 43 H 3.385755 5.985332 7.572195 9.711975 9.104305 41 42 43 41 H 0.000000 42 H 6.522663 0.000000 43 H 6.748217 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400619 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567508466 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119856798 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000030 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2328 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3238 376. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 5 cycles NFock= 5 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 -0.000000422 -0.000000117 -0.000000297 2 9 -0.000000070 0.000001194 -0.000000016 3 9 0.000000485 0.000000146 0.000000372 4 8 -0.000000327 0.000000147 -0.000000239 5 1 -0.000000363 0.000000340 -0.000000250 6 7 -0.000000305 0.000000212 -0.000000203 7 7 0.000000093 0.000000078 0.000000065 8 7 -0.000000085 -0.000000016 -0.000000065 9 7 0.000000049 -0.000000182 0.000000009 10 7 0.000000357 -0.000000815 0.000000221 11 6 -0.000000038 0.000000200 -0.000000018 12 6 -0.000000327 0.000000064 -0.000000242 13 6 -0.000000037 -0.000000156 -0.000000029 14 6 -0.000000066 0.000000136 -0.000000049 15 6 0.000000074 0.000000370 0.000000083 16 6 -0.000000057 0.000000681 -0.000000009 17 6 0.000000071 0.000000954 0.000000073 18 6 0.000000333 0.000000953 0.000000280 19 6 0.000000460 0.000000645 0.000000345 20 6 0.000000329 0.000000404 0.000000220 21 6 0.000000037 -0.000000003 0.000000026 22 6 -0.000000105 -0.000000094 -0.000000075 23 6 -0.000000387 -0.000000276 -0.000000291 24 6 -0.000000138 -0.000000287 -0.000000092 25 6 -0.000000032 -0.000000399 -0.000000023 26 6 -0.000000193 -0.000000542 -0.000000153 27 6 -0.000000099 -0.000000650 -0.000000085 28 6 0.000000173 -0.000000616 0.000000109 29 6 0.000000340 -0.000000477 0.000000215 30 6 0.000000243 -0.000000378 0.000000144 31 6 0.000000266 -0.000000718 0.000000190 32 1 0.000000050 0.000000306 0.000000048 33 1 -0.000000497 0.000000014 -0.000000352 34 1 -0.000000269 0.000000688 -0.000000170 35 1 0.000000430 0.000001155 0.000000341 36 1 0.000000255 -0.000000026 0.000000181 37 1 -0.000000541 -0.000000320 -0.000000395 38 1 -0.000000390 -0.000000557 -0.000000295 39 1 -0.000000218 -0.000000744 -0.000000177 40 1 0.000000542 -0.000000460 0.000000367 41 1 0.000000365 -0.000000277 0.000000246 42 1 0.000000165 -0.000000231 0.000000108 43 1 -0.000000151 -0.000000345 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000009 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 26 38 DE= -1.32D-11 DEPred=-5.60D-12 R= 2.36D+00 Trust test= 2.36D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00322 0.00548 0.00658 0.01093 Eigenvalues --- 0.01287 0.01451 0.01564 0.01588 0.01796 Eigenvalues --- 0.01825 0.01854 0.01884 0.02017 0.02062 Eigenvalues --- 0.02084 0.02092 0.02124 0.02129 0.02166 Eigenvalues --- 0.02167 0.02182 0.02196 0.02200 0.02236 Eigenvalues --- 0.02284 0.02341 0.02426 0.02449 0.02472 Eigenvalues --- 0.02565 0.03864 0.04591 0.05390 0.05512 Eigenvalues --- 0.05665 0.06430 0.06580 0.07181 0.07395 Eigenvalues --- 0.07862 0.08446 0.09189 0.11752 0.12798 Eigenvalues --- 0.15149 0.15600 0.15864 0.15870 0.15972 Eigenvalues --- 0.15999 0.16001 0.16006 0.16028 0.16093 Eigenvalues --- 0.16136 0.16604 0.19022 0.21162 0.22012 Eigenvalues --- 0.22921 0.23077 0.23396 0.23719 0.23849 Eigenvalues --- 0.24057 0.24517 0.24716 0.24849 0.24966 Eigenvalues --- 0.25067 0.25505 0.25879 0.26081 0.26568 Eigenvalues --- 0.27029 0.29560 0.32580 0.33946 0.34379 Eigenvalues --- 0.34504 0.34909 0.35032 0.35274 0.35291 Eigenvalues --- 0.35311 0.35385 0.35424 0.35589 0.35757 Eigenvalues --- 0.35888 0.36097 0.36411 0.37498 0.40036 Eigenvalues --- 0.40917 0.41292 0.41386 0.41760 0.42358 Eigenvalues --- 0.43542 0.43829 0.44667 0.44953 0.45431 Eigenvalues --- 0.45840 0.46463 0.46604 0.46948 0.48405 Eigenvalues --- 0.48544 0.51415 0.52153 0.52332 0.52985 Eigenvalues --- 0.53564 0.54186 0.55130 0.56335 0.57268 Eigenvalues --- 0.60001 0.67229 1.26192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.79776547D-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: 0.61908 0.38092 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 -0.00000 0.00000 0.00000 3.35888 R2 3.18198 0.00000 -0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 0.00000 -0.00000 0.00000 0.00000 2.55214 R4 2.60019 0.00000 -0.00000 0.00000 0.00000 2.60019 R5 1.82756 -0.00000 -0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 0.00000 -0.00000 0.00000 0.00000 2.66598 R7 2.56889 -0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49557 -0.00000 0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 -0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 0.00000 -0.00000 0.00000 0.00000 2.54395 R12 2.71905 0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 0.00000 -0.00000 0.00000 0.00000 2.53760 R14 2.52656 0.00000 0.00000 -0.00000 0.00000 2.52656 R15 2.19763 -0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 -0.00000 -0.00000 0.00000 0.00000 2.92914 R19 2.05534 -0.00000 -0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94844 -0.00000 0.00000 -0.00000 -0.00000 2.94844 R22 2.79021 0.00000 -0.00000 0.00000 0.00000 2.79021 R23 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64146 -0.00000 0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 0.00000 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1.78475 -0.00000 -0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 -0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 -0.00000 -0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 0.00000 -0.00000 0.00000 0.00000 2.24793 A8 1.95546 0.00000 0.00000 0.00000 0.00000 1.95546 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15096 -0.00000 -0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 -0.00000 -0.00000 -0.00000 -0.00000 2.12125 A12 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A13 2.21985 0.00000 -0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 0.00000 -0.00000 0.00000 0.00000 1.92933 A16 1.88106 -0.00000 0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 -0.00000 0.00000 0.00000 1.91698 A18 1.92903 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A20 1.91761 0.00000 -0.00000 0.00000 0.00000 1.91761 A21 1.82799 -0.00000 0.00000 -0.00000 -0.00000 1.82799 A22 1.95608 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 -0.00806 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13715 -0.00000 0.00000 -0.00000 0.00000 3.13715 D98 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D101 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D102 -0.00182 0.00000 0.00000 -0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 -0.00000 0.00000 -0.00000 0.00056 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 0.000009 0.000004 NO Predicted change in Energy=-1.343442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180812 5.337589 7.760668 2 9 0 -0.065329 7.398015 1.234115 3 9 0 2.941073 10.139646 4.857082 4 8 0 2.665810 5.910224 5.075260 5 1 0 1.717749 5.731092 5.009070 6 7 0 4.865930 6.190704 1.581532 7 7 0 4.824225 8.209448 2.603031 8 7 0 4.673127 7.214993 3.505714 9 7 0 1.849998 7.718108 8.777659 10 7 0 -0.031876 9.146390 15.999502 11 6 0 4.939201 7.543441 1.468845 12 6 0 4.689476 6.023396 2.879549 13 6 0 4.375556 7.505601 4.883144 14 6 0 2.865275 7.303770 5.167619 15 6 0 2.033319 8.086901 4.105113 16 6 0 1.298531 7.379786 3.150196 17 6 0 0.637456 8.089859 2.156825 18 6 0 0.641864 9.487214 2.121822 19 6 0 1.402801 10.181012 3.048613 20 6 0 2.095277 9.476729 3.997753 21 6 0 2.499602 7.834536 6.496029 22 6 0 2.164471 7.109590 7.622653 23 6 0 1.772721 5.494185 9.386777 24 6 0 1.638387 6.841804 9.765017 25 6 0 1.282457 7.313119 11.110283 26 6 0 1.203302 6.432862 12.198627 27 6 0 0.864357 6.900224 13.459527 28 6 0 0.600943 8.264504 13.644911 29 6 0 0.679931 9.154700 12.563801 30 6 0 1.019211 8.676851 11.308200 31 6 0 0.251999 8.750667 14.943452 32 1 0 5.089531 8.052577 0.526566 33 1 0 4.570679 5.088828 3.406843 34 1 0 1.273427 6.296781 3.125133 35 1 0 0.009670 9.985077 1.385597 36 1 0 2.496899 8.912404 6.617829 37 1 0 1.634136 4.615687 10.003559 38 1 0 1.414599 5.375959 12.075098 39 1 0 0.805644 6.217446 14.300487 40 1 0 0.474660 10.209444 12.714188 41 1 0 1.082902 9.354947 10.464110 42 1 0 4.665402 8.536164 5.075209 43 1 0 4.939797 6.833729 5.533994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203221 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817900 4.495363 4.577660 0.967104 0.000000 6 N 6.791125 5.088773 5.479822 4.138276 4.676570 7 N 6.468108 5.141993 3.514637 4.007131 4.645586 8 N 5.276448 5.258006 3.657841 2.862729 3.632672 9 N 2.609708 7.789480 4.735527 4.200209 4.262392 10 N 9.342448 14.868577 11.574908 11.708516 11.641092 11 C 7.215367 5.012142 4.713062 4.565296 5.118160 12 C 5.530737 5.215861 4.889895 2.988173 3.667624 13 C 4.218687 5.748777 2.999436 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576412 3.622363 2.367116 2.465593 2.542943 16 C 5.119125 2.351980 3.637064 2.781175 2.519791 17 C 6.431173 1.350537 4.098739 4.169207 3.855660 18 C 7.168286 2.377582 3.632310 5.061028 4.858208 19 C 6.802022 3.632200 2.374563 4.893068 4.872820 20 C 5.594580 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870022 2.862617 2.397746 2.691991 22 C 1.777442 6.772637 4.175252 2.859901 2.988417 23 C 1.683833 8.571400 6.592685 4.422656 4.384458 24 C 2.564040 8.717127 6.054798 4.890528 4.884569 25 C 3.991201 9.968071 7.059942 6.348487 6.317997 26 C 4.674466 11.079777 8.405854 7.290709 7.242020 27 C 6.054080 12.270811 9.423835 8.632571 8.573527 28 C 6.759225 12.458835 9.285381 9.123882 9.068802 29 C 6.316096 11.489262 8.091749 8.399321 8.358954 30 C 5.008489 10.212680 6.888414 7.015344 6.988883 31 C 8.183020 13.779561 10.530681 10.548736 10.486096 32 H 8.256151 5.244202 5.265463 5.581641 6.070507 33 H 4.972840 5.616553 5.501779 2.662111 3.334494 34 H 4.819915 2.565333 4.533023 2.427169 2.016592 35 H 8.182575 2.592578 4.546232 6.105171 5.843242 36 H 3.766336 6.151647 2.191721 3.379516 3.649099 37 H 2.418793 9.355890 7.662143 5.198876 5.118207 38 H 4.382107 11.126806 8.781947 7.130828 7.081439 39 H 6.740509 13.148475 10.446128 9.415913 9.348738 40 H 7.154250 11.831644 8.235422 9.035356 8.998320 41 H 4.965196 9.504779 5.958802 6.588735 6.579728 42 H 4.859605 6.199130 2.364751 3.300596 4.069578 43 H 3.848182 6.622588 3.922015 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001382 0.000000 10 N 15.511365 14.280231 13.489332 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440889 12 C 1.320596 2.207588 1.346200 6.761834 14.289067 13 C 3.587487 2.428089 1.438859 4.646596 12.070255 14 C 4.254592 3.351843 2.457262 3.772911 11.363029 15 C 4.241192 3.171817 2.843956 4.690661 12.118747 16 C 4.074428 3.663093 3.397271 5.664532 13.038233 17 C 4.670947 4.212177 4.344138 6.741209 13.899063 18 C 5.385316 4.399590 4.830034 6.992102 13.898204 19 C 5.483443 3.973883 4.438608 6.252028 13.071123 20 C 4.930781 3.316384 3.464515 5.099060 12.193272 21 C 5.696838 4.549710 3.748336 2.375159 9.921963 22 C 6.681121 5.786241 4.822204 1.342843 8.896296 23 C 8.424662 7.918557 6.779413 2.307126 7.766807 24 C 8.821020 7.957013 6.966189 1.336998 6.853444 25 C 10.241981 9.258556 8.326808 2.434595 5.384497 26 C 11.233707 10.408785 9.392452 3.711212 4.830688 27 C 12.553994 11.630053 10.662279 4.853896 3.507130 28 C 12.962093 11.822108 10.976678 5.054584 2.592736 29 C 12.120978 10.829848 10.087469 4.215178 3.508672 30 C 10.751104 9.511917 8.738817 2.830730 4.830483 31 C 14.366025 13.171339 12.358257 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335146 33 H 2.152455 3.232440 2.130927 6.569695 14.007940 34 H 3.911526 4.066824 3.542021 5.856932 13.250413 35 H 6.165949 5.273988 5.823753 7.947864 14.638010 36 H 6.195502 4.693526 4.159619 2.551409 9.719323 37 H 9.157276 8.823809 7.629800 3.342820 7.697675 38 H 11.076571 10.458215 9.350636 4.067965 5.631108 39 H 13.351346 12.527870 11.509980 5.817584 3.488095 40 H 12.624166 11.187234 10.554140 4.857425 3.489979 41 H 10.159918 8.781015 8.117167 2.472205 5.650379 42 H 4.212740 2.498726 2.051553 4.722695 11.907013 43 H 4.005109 3.239831 2.080960 4.566218 11.814939 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579837 2.535609 1.560245 0.000000 16 C 4.013503 3.662179 3.533698 2.555477 1.397065 17 C 4.390546 4.605591 4.663428 3.827008 2.396720 18 C 4.761485 5.381018 5.048975 4.357506 2.798297 19 C 4.685998 5.302508 4.400068 3.861028 2.428795 20 C 4.268592 4.461587 3.141486 2.585195 1.395345 21 C 5.595441 4.599424 2.495756 1.476517 2.448997 22 C 6.764370 5.482017 3.542687 2.560473 3.653139 23 C 8.770388 7.150633 5.577030 4.719065 5.889488 24 C 8.956235 7.575527 5.636081 4.780663 5.808679 25 C 10.314172 9.000897 6.955686 6.149850 7.087661 26 C 11.415715 9.958227 8.045512 7.277067 8.302394 27 C 12.680479 11.284339 9.287053 8.539453 9.501565 28 C 12.945925 11.731653 9.570381 8.826929 9.648367 29 C 11.993148 10.939208 8.681571 7.931279 8.632570 30 C 10.651941 9.568377 7.342903 6.557441 7.298008 31 C 14.317552 13.140281 10.943661 10.222018 11.003785 32 H 1.081531 3.132754 4.448451 5.200712 4.706124 33 H 3.149090 1.079615 2.838720 3.303741 3.989263 34 H 4.211336 3.435760 3.764977 2.778444 2.177688 35 H 5.501708 6.310895 6.118954 5.444959 3.885099 36 H 5.860967 5.208502 2.918489 2.196932 2.685164 37 H 9.609191 7.878342 6.487344 5.668140 6.855680 38 H 11.384788 9.782746 8.063923 7.316706 8.441131 39 H 13.546054 12.064809 10.153322 9.425044 10.437801 40 H 12.389409 11.489465 9.157129 8.432597 9.002821 41 H 9.953261 9.035053 6.738608 5.952899 6.553479 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397984 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728791 5.031523 4.312030 3.016896 22 C 4.563522 5.759164 6.183087 5.561980 4.329900 23 C 6.532633 7.765215 8.366762 7.891484 6.708673 24 C 6.645358 7.774579 8.149214 7.504392 6.357116 25 C 7.960383 9.010203 9.269816 8.557442 7.478634 26 C 9.098342 10.193311 10.544490 9.889954 8.792900 27 C 10.329608 11.367400 11.631233 10.928890 9.883254 28 C 10.555017 11.489471 11.587850 10.798032 9.837183 29 C 9.599425 10.461397 10.447342 9.597639 8.688158 30 C 8.265194 9.178123 9.229768 8.404191 7.432386 31 C 11.918701 12.809492 12.848685 12.035674 11.123542 32 H 4.659159 4.741319 4.938094 4.948023 4.800303 33 H 4.002663 5.102840 6.035948 6.007838 5.072521 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902515 4.897514 3.942806 2.710085 37 H 7.397396 8.639125 9.318700 8.910535 7.740290 38 H 9.147823 10.312194 10.796631 10.225757 9.084225 39 H 11.221540 12.288317 12.611030 11.944502 10.882665 40 H 10.007781 10.769264 10.618277 9.710077 8.896039 41 H 7.578991 8.414859 8.354986 7.468221 6.546260 42 H 4.047062 4.994047 5.080930 4.178180 2.941278 43 H 4.386285 5.611887 6.095583 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013710 4.724547 3.018584 2.505791 1.402002 27 C 7.213687 5.983580 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213390 4.260744 2.791761 29 C 6.470850 5.549890 4.968606 3.755172 2.422225 30 C 5.104708 4.165475 3.793284 2.476326 1.402937 31 C 8.789197 7.742402 6.617697 5.690520 4.221561 32 H 6.510742 7.733024 9.800508 9.936063 11.271898 33 H 4.622915 5.257982 6.614568 7.217870 8.666191 34 H 3.902708 4.656426 6.332586 6.672204 8.049574 35 H 6.077919 7.198087 9.343198 9.096569 10.165081 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838677 3.488484 1.082305 2.238865 2.936777 38 H 6.192564 4.836533 2.714645 2.745042 2.168160 39 H 8.148254 6.872830 5.059929 4.653361 3.406648 40 H 6.957449 6.195828 5.915260 4.625243 3.407895 41 H 4.479326 3.779590 4.067183 2.667055 2.150912 42 H 2.683598 3.844378 6.017546 5.833351 7.025829 43 H 2.807432 3.484398 5.164173 5.366650 6.685876 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421206 2.794386 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408193 13.654358 13.866625 12.866790 11.541267 33 H 9.510054 10.866207 11.430737 10.747983 9.376475 34 H 9.074785 10.360076 10.723334 9.879696 8.525957 35 H 11.443977 12.491060 12.393577 11.229026 10.059258 36 H 6.242342 7.315934 7.307140 6.222112 4.923274 37 H 2.882025 4.213714 5.257452 5.297923 4.309672 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194699 9.349922 9.488593 8.505620 7.222512 43 H 7.651105 8.912222 9.309121 8.541168 7.218694 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851203 4.165214 0.000000 34 H 12.113527 4.939436 3.522838 0.000000 35 H 13.616091 5.502498 6.990100 4.269262 0.000000 36 H 8.624485 6.675667 5.406545 4.531808 5.891790 37 H 6.588696 10.656705 7.236285 7.090059 10.282923 38 H 4.579055 12.411205 9.229406 8.998317 11.725324 39 H 2.671542 14.540986 11.581051 11.185421 13.476758 40 H 2.673430 13.209362 11.385287 10.387345 11.340350 41 H 4.595657 10.793703 8.953736 7.952941 9.163422 42 H 10.812324 4.593898 3.830999 4.508119 6.114608 43 H 10.685879 5.155808 2.775915 4.419638 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592390 2.217540 0.000000 39 H 8.315430 4.660002 2.455866 0.000000 40 H 6.552661 6.323134 4.965330 4.308358 0.000000 41 H 4.121786 4.793386 4.305537 4.963725 2.482534 42 H 2.687682 6.989088 8.339848 10.265473 8.872214 43 H 3.385755 5.985325 7.572196 9.711972 9.104290 41 42 43 41 H 0.000000 42 H 6.522650 0.000000 43 H 6.748202 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400622 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566843314 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119191631 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.000008 -0.000005 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3435 1184. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2347 1833. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 4 cycles NFock= 4 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 -0.000000435 -0.000000115 -0.000000291 2 9 -0.000000075 0.000001194 -0.000000012 3 9 0.000000479 0.000000127 0.000000322 4 8 -0.000000336 0.000000172 -0.000000229 5 1 -0.000000381 0.000000341 -0.000000249 6 7 -0.000000302 0.000000212 -0.000000208 7 7 0.000000092 0.000000073 0.000000079 8 7 -0.000000097 -0.000000024 -0.000000067 9 7 0.000000012 -0.000000242 0.000000040 10 7 0.000000355 -0.000000823 0.000000199 11 6 -0.000000042 0.000000202 -0.000000030 12 6 -0.000000327 0.000000071 -0.000000219 13 6 -0.000000018 -0.000000134 -0.000000023 14 6 -0.000000069 0.000000066 -0.000000027 15 6 0.000000099 0.000000398 0.000000076 16 6 -0.000000066 0.000000660 -0.000000032 17 6 0.000000054 0.000000905 0.000000078 18 6 0.000000311 0.000000874 0.000000221 19 6 0.000000483 0.000000841 0.000000356 20 6 0.000000363 0.000000356 0.000000319 21 6 0.000000046 -0.000000020 0.000000060 22 6 -0.000000062 -0.000000092 -0.000000046 23 6 -0.000000378 -0.000000247 -0.000000294 24 6 -0.000000098 -0.000000255 -0.000000135 25 6 -0.000000020 -0.000000406 -0.000000040 26 6 -0.000000182 -0.000000518 -0.000000176 27 6 -0.000000070 -0.000000702 -0.000000107 28 6 0.000000181 -0.000000633 0.000000052 29 6 0.000000338 -0.000000454 0.000000166 30 6 0.000000236 -0.000000399 0.000000146 31 6 0.000000244 -0.000000677 0.000000294 32 1 0.000000047 0.000000307 0.000000043 33 1 -0.000000501 0.000000013 -0.000000358 34 1 -0.000000272 0.000000682 -0.000000170 35 1 0.000000416 0.000001175 0.000000334 36 1 0.000000247 -0.000000032 0.000000171 37 1 -0.000000556 -0.000000302 -0.000000416 38 1 -0.000000390 -0.000000552 -0.000000291 39 1 -0.000000216 -0.000000743 -0.000000162 40 1 0.000000525 -0.000000455 0.000000376 41 1 0.000000351 -0.000000278 0.000000255 42 1 0.000000167 -0.000000226 0.000000114 43 1 -0.000000150 -0.000000341 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000019 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 26 39 DE= -2.91D-11 DEPred=-1.34D-12 R= 2.17D+01 Trust test= 2.17D+01 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00318 0.00548 0.00670 0.01096 Eigenvalues --- 0.01289 0.01447 0.01566 0.01577 0.01795 Eigenvalues --- 0.01825 0.01847 0.01884 0.02016 0.02062 Eigenvalues --- 0.02085 0.02092 0.02124 0.02128 0.02165 Eigenvalues --- 0.02166 0.02182 0.02196 0.02200 0.02228 Eigenvalues --- 0.02283 0.02342 0.02426 0.02450 0.02473 Eigenvalues --- 0.02566 0.03888 0.04596 0.05389 0.05504 Eigenvalues --- 0.05671 0.06446 0.06571 0.07197 0.07380 Eigenvalues --- 0.07851 0.08446 0.09182 0.11777 0.12793 Eigenvalues --- 0.15138 0.15588 0.15859 0.15878 0.15971 Eigenvalues --- 0.16000 0.16002 0.16006 0.16029 0.16092 Eigenvalues --- 0.16136 0.16603 0.18932 0.21178 0.22013 Eigenvalues --- 0.22928 0.23071 0.23391 0.23721 0.23870 Eigenvalues --- 0.24058 0.24513 0.24717 0.24847 0.24969 Eigenvalues --- 0.25064 0.25510 0.25880 0.26093 0.26569 Eigenvalues --- 0.27020 0.29561 0.32586 0.33962 0.34374 Eigenvalues --- 0.34507 0.34910 0.35025 0.35277 0.35290 Eigenvalues --- 0.35311 0.35385 0.35425 0.35588 0.35753 Eigenvalues --- 0.35895 0.36100 0.36410 0.37396 0.40065 Eigenvalues --- 0.40961 0.41324 0.41402 0.41747 0.42360 Eigenvalues --- 0.43593 0.43814 0.44664 0.44930 0.45433 Eigenvalues --- 0.45833 0.46436 0.46605 0.46955 0.48373 Eigenvalues --- 0.48558 0.51418 0.52159 0.52349 0.53032 Eigenvalues --- 0.53560 0.54121 0.55189 0.56339 0.57365 Eigenvalues --- 0.60000 0.67174 1.26226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.75468537D-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: 0.46020 0.53980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 -0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 0.00000 -0.00000 0.00000 0.00000 2.55214 R4 2.60019 -0.00000 -0.00000 0.00000 0.00000 2.60019 R5 1.82756 0.00000 0.00000 0.00000 0.00000 1.82756 R6 2.66598 -0.00000 -0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 -0.00000 -0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 0.00000 0.00000 -0.00000 0.00000 2.49557 R9 2.55400 -0.00000 -0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R11 2.54395 -0.00000 -0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 -0.00000 0.00000 -0.00000 0.00000 2.71905 R13 2.53760 -0.00000 -0.00000 0.00000 -0.00000 2.53760 R14 2.52656 -0.00000 -0.00000 -0.00000 -0.00000 2.52656 R15 2.19763 -0.00000 -0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 0.00000 -0.00000 0.00000 2.04380 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92914 0.00000 -0.00000 0.00000 -0.00000 2.92914 R19 2.05534 0.00000 -0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94844 0.00000 0.00000 -0.00000 0.00000 2.94844 R22 2.79021 -0.00000 -0.00000 0.00000 -0.00000 2.79021 R23 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R24 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62394 0.00000 -0.00000 0.00000 -0.00000 2.62394 R26 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64146 0.00000 0.00000 -0.00000 0.00000 2.64146 R28 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R29 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R30 2.58858 0.00000 0.00000 0.00000 0.00000 2.58858 R31 2.60970 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.78475 A5 1.91695 0.00000 0.00000 -0.00000 0.00000 1.91695 A6 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 0.00000 -0.00000 0.00000 0.00000 2.24793 A8 1.95546 -0.00000 -0.00000 -0.00000 -0.00000 1.95546 A9 2.01093 -0.00000 -0.00000 0.00000 -0.00000 2.01093 A10 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A11 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A12 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 -0.00000 -0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 0.00000 0.00000 0.00000 0.00000 2.13853 A15 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 0.00000 0.00000 -0.00000 0.00000 1.88106 A17 1.91698 0.00000 -0.00000 0.00000 -0.00000 1.91698 A18 1.92903 0.00000 0.00000 -0.00000 0.00000 1.92903 A19 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A20 1.91761 -0.00000 -0.00000 0.00000 0.00000 1.91761 A21 1.82799 0.00000 0.00000 0.00000 0.00000 1.82799 A22 1.95608 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00095 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 0.00000 -0.00000 -0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D99 0.00118 -0.00000 0.00000 -0.00000 0.00000 0.00118 D100 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 -0.00000 -0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.006699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180813 5.337589 7.760668 2 9 0 -0.065334 7.398019 1.234121 3 9 0 2.941079 10.139645 4.857082 4 8 0 2.665811 5.910224 5.075260 5 1 0 1.717749 5.731092 5.009071 6 7 0 4.865926 6.190703 1.581529 7 7 0 4.824226 8.209447 2.603030 8 7 0 4.673127 7.214991 3.505712 9 7 0 1.850001 7.718108 8.777659 10 7 0 -0.031883 9.146390 15.999500 11 6 0 4.939199 7.543440 1.468843 12 6 0 4.689474 6.023394 2.879546 13 6 0 4.375558 7.505598 4.883142 14 6 0 2.865277 7.303769 5.167619 15 6 0 2.033321 8.086901 4.105114 16 6 0 1.298530 7.379787 3.150199 17 6 0 0.637454 8.089862 2.156830 18 6 0 0.641864 9.487217 2.121826 19 6 0 1.402804 10.181014 3.048616 20 6 0 2.095281 9.476730 3.997754 21 6 0 2.499606 7.834535 6.496029 22 6 0 2.164474 7.109590 7.622653 23 6 0 1.772721 5.494185 9.386777 24 6 0 1.638388 6.841804 9.765017 25 6 0 1.282458 7.313120 11.110283 26 6 0 1.203308 6.432863 12.198628 27 6 0 0.864361 6.900226 13.459527 28 6 0 0.600941 8.264504 13.644909 29 6 0 0.679922 9.154699 12.563799 30 6 0 1.019204 8.676850 11.308198 31 6 0 0.251994 8.750667 14.943451 32 1 0 5.089529 8.052576 0.526564 33 1 0 4.570677 5.088826 3.406839 34 1 0 1.273424 6.296783 3.125136 35 1 0 0.009669 9.985081 1.385603 36 1 0 2.496905 8.912403 6.617829 37 1 0 1.634134 4.615687 10.003559 38 1 0 1.414611 5.375962 12.075100 39 1 0 0.805653 6.217448 14.300488 40 1 0 0.474645 10.209443 12.714184 41 1 0 1.082891 9.354945 10.464107 42 1 0 4.665406 8.536162 5.075208 43 1 0 4.939799 6.833725 5.533992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203219 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817900 4.495362 4.577660 0.967104 0.000000 6 N 6.791126 5.088775 5.479820 4.138276 4.676570 7 N 6.468109 5.141995 3.514635 4.007131 4.645586 8 N 5.276449 5.258007 3.657840 2.862729 3.632671 9 N 2.609708 7.789476 4.735527 4.200209 4.262392 10 N 9.342448 14.868569 11.574909 11.708516 11.641091 11 C 7.215368 5.012144 4.713060 4.565296 5.118160 12 C 5.530738 5.215862 4.889893 2.988173 3.667624 13 C 4.218688 5.748778 2.999435 2.346351 3.198230 14 C 3.325396 4.906095 2.853834 1.410775 1.953272 15 C 4.576412 3.622363 2.367116 2.465593 2.542943 16 C 5.119123 2.351980 3.637064 2.781175 2.519791 17 C 6.431171 1.350537 4.098739 4.169207 3.855660 18 C 7.168285 2.377582 3.632310 5.061028 4.858207 19 C 6.802021 3.632200 2.374563 4.893068 4.872820 20 C 5.594579 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870021 2.862617 2.397746 2.691991 22 C 1.777442 6.772635 4.175252 2.859901 2.988416 23 C 1.683833 8.571397 6.592685 4.422656 4.384457 24 C 2.564040 8.717123 6.054799 4.890528 4.884568 25 C 3.991200 9.968065 7.059942 6.348487 6.317996 26 C 4.674465 11.079774 8.405853 7.290709 7.242020 27 C 6.054080 12.270807 9.423835 8.632570 8.573527 28 C 6.759225 12.458828 9.285381 9.123882 9.068800 29 C 6.316096 11.489253 8.091751 8.399321 8.358952 30 C 5.008489 10.212671 6.888415 7.015344 6.988880 31 C 8.183020 13.779553 10.530682 10.548736 10.486094 32 H 8.256152 5.244205 5.265461 5.581641 6.070507 33 H 4.972842 5.616553 5.501778 2.662111 3.334493 34 H 4.819913 2.565333 4.533023 2.427169 2.016591 35 H 8.182573 2.592578 4.546232 6.105171 5.843242 36 H 3.766336 6.151646 2.191722 3.379516 3.649099 37 H 2.418793 9.355886 7.662143 5.198876 5.118206 38 H 4.382107 11.126805 8.781946 7.130828 7.081439 39 H 6.740509 13.148472 10.446128 9.415913 9.348738 40 H 7.154250 11.831633 8.235425 9.035356 8.998316 41 H 4.965195 9.504769 5.958804 6.588734 6.579725 42 H 4.859605 6.199131 2.364750 3.300596 4.069578 43 H 3.848184 6.622588 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001383 0.000000 10 N 15.511366 14.280233 13.489335 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440890 12 C 1.320596 2.207588 1.346200 6.761834 14.289069 13 C 3.587487 2.428089 1.438859 4.646597 12.070258 14 C 4.254592 3.351843 2.457262 3.772911 11.363029 15 C 4.241191 3.171817 2.843956 4.690660 12.118745 16 C 4.074428 3.663094 3.397272 5.664530 13.038229 17 C 4.670948 4.212179 4.344138 6.741206 13.899057 18 C 5.385316 4.399591 4.830034 6.992100 13.898198 19 C 5.483443 3.973883 4.438608 6.252026 13.071120 20 C 4.930780 3.316384 3.464514 5.099059 12.193270 21 C 5.696838 4.549710 3.748336 2.375159 9.921963 22 C 6.681121 5.786241 4.822205 1.342843 8.896296 23 C 8.424664 7.918558 6.779414 2.307126 7.766807 24 C 8.821021 7.957014 6.966190 1.336998 6.853444 25 C 10.241983 9.258557 8.326810 2.434595 5.384497 26 C 11.233708 10.408784 9.392452 3.711211 4.830688 27 C 12.553995 11.630053 10.662280 4.853896 3.507130 28 C 12.962095 11.822109 10.976680 5.054584 2.592737 29 C 12.120980 10.829851 10.087472 4.215178 3.508672 30 C 10.751106 9.511919 8.738820 2.830730 4.830483 31 C 14.366027 13.171340 12.358260 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335147 33 H 2.152455 3.232440 2.130927 6.569696 14.007943 34 H 3.911528 4.066826 3.542023 5.856930 13.250409 35 H 6.165949 5.273989 5.823753 7.947861 14.638002 36 H 6.195501 4.693526 4.159618 2.551409 9.719324 37 H 9.157278 8.823810 7.629802 3.342820 7.697674 38 H 11.076571 10.458214 9.350635 4.067964 5.631108 39 H 13.351346 12.527869 11.509980 5.817584 3.488095 40 H 12.624168 11.187237 10.554144 4.857425 3.489979 41 H 10.159920 8.781019 8.117171 2.472206 5.650379 42 H 4.212740 2.498726 2.051553 4.722696 11.907017 43 H 4.005109 3.239831 2.080960 4.566220 11.814944 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579836 2.535609 1.560245 0.000000 16 C 4.013504 3.662180 3.533698 2.555477 1.397065 17 C 4.390548 4.605591 4.663428 3.827008 2.396720 18 C 4.761485 5.381018 5.048975 4.357507 2.798297 19 C 4.685997 5.302507 4.400068 3.861028 2.428796 20 C 4.268592 4.461586 3.141486 2.585195 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448997 22 C 6.764371 5.482017 3.542688 2.560474 3.653138 23 C 8.770389 7.150634 5.577031 4.719065 5.889487 24 C 8.956235 7.575529 5.636082 4.780663 5.808678 25 C 10.314173 9.000899 6.955688 6.149850 7.087660 26 C 11.415715 9.958228 8.045512 7.277067 8.302393 27 C 12.680479 11.284340 9.287054 8.539453 9.501564 28 C 12.945927 11.731655 9.570383 8.826929 9.648365 29 C 11.993150 10.939211 8.681575 7.931279 8.632567 30 C 10.651943 9.568379 7.342907 6.557442 7.298005 31 C 14.317554 13.140283 10.943664 10.222018 11.003783 32 H 1.081531 3.132754 4.448451 5.200712 4.706125 33 H 3.149090 1.079615 2.838720 3.303741 3.989263 34 H 4.211338 3.435761 3.764978 2.778445 2.177688 35 H 5.501709 6.310895 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918489 2.196932 2.685163 37 H 9.609192 7.878344 6.487346 5.668140 6.855678 38 H 11.384787 9.782746 8.063921 7.316705 8.441130 39 H 13.546054 12.064810 10.153322 9.425043 10.437800 40 H 12.389411 11.489469 9.157134 8.432598 9.002818 41 H 9.953263 9.035056 6.738613 5.952899 6.553476 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805007 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583847 4.728790 5.031522 4.312029 3.016895 22 C 4.563520 5.759162 6.183086 5.561979 4.329900 23 C 6.532631 7.765212 8.366759 7.891483 6.708672 24 C 6.645356 7.774576 8.149211 7.504390 6.357114 25 C 7.960379 9.010199 9.269812 8.557440 7.478633 26 C 9.098340 10.193309 10.544488 9.889952 8.792898 27 C 10.329605 11.367396 11.631229 10.928887 9.883253 28 C 10.555013 11.489465 11.587845 10.798029 9.837181 29 C 9.599419 10.461390 10.447335 9.597634 8.688156 30 C 8.265188 9.178116 9.229762 8.404186 7.432384 31 C 11.918697 12.809486 12.848679 12.035670 11.123540 32 H 4.659161 4.741321 4.938094 4.948023 4.800302 33 H 4.002663 5.102840 6.035948 6.007838 5.072520 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976113 4.902514 4.897513 3.942806 2.710085 37 H 7.397393 8.639121 9.318697 8.910534 7.740289 38 H 9.147823 10.312193 10.796630 10.225756 9.084224 39 H 11.221538 12.288314 12.611028 11.944500 10.882664 40 H 10.007775 10.769255 10.618268 9.710072 8.896037 41 H 7.578984 8.414850 8.354978 7.468216 6.546257 42 H 4.047063 4.994048 5.080931 4.178180 2.941278 43 H 4.386285 5.611887 6.095584 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013710 4.724546 3.018584 2.505791 1.402002 27 C 7.213686 5.983580 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213389 4.260744 2.791761 29 C 6.470851 5.549890 4.968605 3.755172 2.422225 30 C 5.104709 4.165475 3.793284 2.476326 1.402937 31 C 8.789197 7.742402 6.617696 5.690520 4.221561 32 H 6.510742 7.733024 9.800508 9.936064 11.271898 33 H 4.622915 5.257983 6.614570 7.217872 8.666193 34 H 3.902708 4.656424 6.332584 6.672201 8.049571 35 H 6.077918 7.198085 9.343195 9.096565 10.165076 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936777 38 H 6.192563 4.836532 2.714645 2.745042 2.168160 39 H 8.148253 6.872830 5.059929 4.653361 3.406648 40 H 6.957450 6.195829 5.915259 4.625243 3.407895 41 H 4.479327 3.779590 4.067183 2.667055 2.150912 42 H 2.683599 3.844379 6.017548 5.833352 7.025831 43 H 2.807433 3.484400 5.164176 5.366652 6.685880 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421206 2.794386 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408193 13.654358 13.866626 12.866792 11.541269 33 H 9.510055 10.866208 11.430740 10.747986 9.376478 34 H 9.074783 10.360074 10.723329 9.879690 8.525951 35 H 11.443973 12.491056 12.393570 11.229018 10.059250 36 H 6.242341 7.315934 7.307141 6.222113 4.923275 37 H 2.882025 4.213714 5.257451 5.297922 4.309671 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194699 9.349922 9.488596 8.505625 7.222516 43 H 7.651106 8.912224 9.309125 8.541174 7.218700 31 32 33 34 35 31 C 0.000000 32 H 15.222868 0.000000 33 H 12.851206 4.165214 0.000000 34 H 12.113523 4.939438 3.522838 0.000000 35 H 13.616084 5.502499 6.990100 4.269262 0.000000 36 H 8.624486 6.675666 5.406545 4.531808 5.891789 37 H 6.588695 10.656707 7.236287 7.090056 10.282920 38 H 4.579055 12.411204 9.229407 8.998317 11.725323 39 H 2.671543 14.540986 11.581052 11.185419 13.476754 40 H 2.673430 13.209364 11.385291 10.387339 11.340339 41 H 4.595657 10.793706 8.953740 7.952934 9.163412 42 H 10.812328 4.593898 3.830999 4.508119 6.114609 43 H 10.685883 5.155808 2.775915 4.419638 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592388 2.217542 0.000000 39 H 8.315429 4.660002 2.455866 0.000000 40 H 6.552663 6.323133 4.965330 4.308358 0.000000 41 H 4.121788 4.793385 4.305537 4.963725 2.482534 42 H 2.687682 6.989090 8.339845 10.265472 8.872221 43 H 3.385755 5.985328 7.572194 9.711973 9.104297 41 42 43 41 H 0.000000 42 H 6.522657 0.000000 43 H 6.748210 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400621 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567294135 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119642440 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000004 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2528. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2065 656. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2478 1726. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 4 cycles NFock= 4 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 -0.000000419 -0.000000121 -0.000000325 2 9 -0.000000066 0.000001201 -0.000000009 3 9 0.000000458 0.000000119 0.000000329 4 8 -0.000000332 0.000000148 -0.000000230 5 1 -0.000000365 0.000000346 -0.000000248 6 7 -0.000000295 0.000000207 -0.000000207 7 7 0.000000090 0.000000079 0.000000068 8 7 -0.000000089 -0.000000022 -0.000000065 9 7 0.000000037 -0.000000185 0.000000008 10 7 0.000000355 -0.000000813 0.000000228 11 6 -0.000000042 0.000000208 -0.000000024 12 6 -0.000000330 0.000000062 -0.000000228 13 6 -0.000000028 -0.000000154 -0.000000029 14 6 -0.000000067 0.000000097 -0.000000033 15 6 0.000000068 0.000000434 0.000000052 16 6 -0.000000065 0.000000675 -0.000000027 17 6 0.000000066 0.000000939 0.000000076 18 6 0.000000345 0.000000961 0.000000277 19 6 0.000000475 0.000000599 0.000000370 20 6 0.000000345 0.000000444 0.000000254 21 6 0.000000048 -0.000000008 0.000000021 22 6 -0.000000090 -0.000000094 -0.000000065 23 6 -0.000000386 -0.000000264 -0.000000267 24 6 -0.000000130 -0.000000292 -0.000000082 25 6 -0.000000028 -0.000000399 -0.000000032 26 6 -0.000000192 -0.000000531 -0.000000140 27 6 -0.000000094 -0.000000625 -0.000000082 28 6 0.000000172 -0.000000613 0.000000103 29 6 0.000000334 -0.000000493 0.000000234 30 6 0.000000232 -0.000000374 0.000000163 31 6 0.000000278 -0.000000734 0.000000142 32 1 0.000000050 0.000000307 0.000000045 33 1 -0.000000498 0.000000016 -0.000000355 34 1 -0.000000270 0.000000682 -0.000000171 35 1 0.000000424 0.000001161 0.000000336 36 1 0.000000249 -0.000000022 0.000000177 37 1 -0.000000549 -0.000000328 -0.000000393 38 1 -0.000000395 -0.000000564 -0.000000298 39 1 -0.000000220 -0.000000742 -0.000000182 40 1 0.000000543 -0.000000468 0.000000366 41 1 0.000000364 -0.000000274 0.000000245 42 1 0.000000168 -0.000000223 0.000000113 43 1 -0.000000152 -0.000000341 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001201 RMS 0.000000356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000008 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 26 40 DE= 1.91D-11 DEPred=-1.01D-12 R=-1.90D+01 Trust test=-1.90D+01 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00328 0.00548 0.00662 0.01092 Eigenvalues --- 0.01284 0.01451 0.01564 0.01589 0.01796 Eigenvalues --- 0.01823 0.01849 0.01887 0.02017 0.02062 Eigenvalues --- 0.02086 0.02094 0.02124 0.02129 0.02166 Eigenvalues --- 0.02167 0.02182 0.02196 0.02201 0.02240 Eigenvalues --- 0.02283 0.02340 0.02427 0.02450 0.02472 Eigenvalues --- 0.02568 0.03885 0.04601 0.05392 0.05513 Eigenvalues --- 0.05672 0.06459 0.06585 0.07203 0.07399 Eigenvalues --- 0.07852 0.08446 0.09189 0.11747 0.12803 Eigenvalues --- 0.15160 0.15600 0.15866 0.15877 0.15972 Eigenvalues --- 0.16000 0.16001 0.16006 0.16029 0.16093 Eigenvalues --- 0.16137 0.16634 0.19008 0.21158 0.22013 Eigenvalues --- 0.22922 0.23074 0.23403 0.23723 0.23857 Eigenvalues --- 0.24060 0.24525 0.24722 0.24854 0.24968 Eigenvalues --- 0.25064 0.25518 0.25881 0.26089 0.26580 Eigenvalues --- 0.27037 0.29569 0.32593 0.33939 0.34378 Eigenvalues --- 0.34535 0.34910 0.35032 0.35276 0.35292 Eigenvalues --- 0.35311 0.35385 0.35424 0.35590 0.35761 Eigenvalues --- 0.35893 0.36105 0.36420 0.37493 0.40062 Eigenvalues --- 0.40941 0.41278 0.41407 0.41768 0.42359 Eigenvalues --- 0.43565 0.43825 0.44674 0.44936 0.45432 Eigenvalues --- 0.45818 0.46441 0.46605 0.46951 0.48381 Eigenvalues --- 0.48549 0.51415 0.52170 0.52340 0.53018 Eigenvalues --- 0.53579 0.54152 0.55137 0.56355 0.57376 Eigenvalues --- 0.60007 0.67305 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.19688297D-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: 0.60776 0.39224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 0.00000 0.00000 3.35888 R2 3.18198 0.00000 0.00000 -0.00000 0.00000 3.18198 R3 2.55214 -0.00000 -0.00000 0.00000 0.00000 2.55214 R4 2.60019 -0.00000 -0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 -0.00000 -0.00000 0.00000 0.00000 1.82756 R6 2.66598 0.00000 0.00000 -0.00000 0.00000 2.66598 R7 2.56889 0.00000 0.00000 0.00000 0.00000 2.56889 R8 2.49557 0.00000 -0.00000 0.00000 -0.00000 2.49557 R9 2.55400 0.00000 0.00000 -0.00000 0.00000 2.55400 R10 2.49499 -0.00000 -0.00000 0.00000 -0.00000 2.49499 R11 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R12 2.71905 0.00000 -0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 0.00000 0.00000 0.00000 0.00000 2.53760 R14 2.52656 0.00000 0.00000 -0.00000 -0.00000 2.52656 R15 2.19763 0.00000 0.00000 -0.00000 0.00000 2.19763 R16 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 0.00000 0.00000 0.00000 0.00000 2.92914 R19 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R20 2.06438 -0.00000 -0.00000 -0.00000 -0.00000 2.06438 R21 2.94844 0.00000 -0.00000 -0.00000 -0.00000 2.94844 R22 2.79021 0.00000 0.00000 -0.00000 0.00000 2.79021 R23 2.64007 0.00000 -0.00000 0.00000 -0.00000 2.64007 R24 2.63682 -0.00000 -0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 -0.00000 0.00000 0.00000 0.00000 2.62394 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64146 -0.00000 -0.00000 0.00000 -0.00000 2.64146 R28 2.61802 -0.00000 -0.00000 0.00000 0.00000 2.61802 R29 2.06107 0.00000 -0.00000 0.00000 0.00000 2.06107 R30 2.58858 -0.00000 -0.00000 0.00000 -0.00000 2.58858 R31 2.60970 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 1.78475 A5 1.91695 0.00000 -0.00000 0.00000 0.00000 1.91695 A6 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 0.00000 -0.00000 0.00000 0.00000 2.24793 A8 1.95546 0.00000 0.00000 -0.00000 0.00000 1.95546 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 0.00000 -0.00000 0.00000 0.00000 2.15096 A11 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A12 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 0.00000 0.00000 -0.00000 0.00000 2.21985 A14 2.13853 0.00000 -0.00000 0.00000 -0.00000 2.13853 A15 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A16 1.88106 -0.00000 -0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 0.00000 0.00000 0.00000 1.91698 A18 1.92903 -0.00000 -0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A20 1.91761 0.00000 -0.00000 0.00000 0.00000 1.91761 A21 1.82799 0.00000 -0.00000 0.00000 0.00000 1.82799 A22 1.95608 -0.00000 0.00000 -0.00000 -0.00000 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2.10864 A60 2.07083 0.00000 -0.00000 -0.00000 -0.00000 2.07083 A61 2.08767 0.00000 0.00000 -0.00000 0.00000 2.08767 A62 2.10128 -0.00000 -0.00000 0.00000 0.00000 2.10128 A63 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A64 2.10035 0.00000 -0.00000 0.00000 -0.00000 2.10035 A65 2.09081 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 A66 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A67 2.08673 0.00000 0.00000 -0.00000 -0.00000 2.08673 A68 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A69 2.10268 -0.00000 -0.00000 0.00000 0.00000 2.10268 A70 2.10482 -0.00000 0.00000 0.00000 0.00000 2.10482 A71 2.07936 0.00000 -0.00000 0.00000 -0.00000 2.07936 A72 2.09900 0.00000 -0.00000 -0.00000 -0.00000 2.09900 A73 3.14188 -0.00000 -0.00000 -0.00000 -0.00000 3.14188 A74 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 D1 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D2 3.07558 0.00000 -0.00000 -0.00000 -0.00000 3.07558 D3 0.00146 -0.00000 -0.00000 0.00000 0.00000 0.00147 D4 3.13060 0.00000 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0.00000 0.00000 -0.00806 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D97 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D98 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D101 3.14111 0.00000 -0.00000 0.00000 -0.00000 3.14111 D102 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 -0.00000 0.00000 -0.00000 0.00056 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=-2.875158D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180812 5.337589 7.760668 2 9 0 -0.065330 7.398018 1.234116 3 9 0 2.941075 10.139646 4.857082 4 8 0 2.665809 5.910224 5.075260 5 1 0 1.717748 5.731093 5.009071 6 7 0 4.865928 6.190703 1.581531 7 7 0 4.824225 8.209447 2.603031 8 7 0 4.673127 7.214992 3.505713 9 7 0 1.849999 7.718108 8.777659 10 7 0 -0.031879 9.146389 15.999501 11 6 0 4.939200 7.543440 1.468844 12 6 0 4.689475 6.023395 2.879548 13 6 0 4.375556 7.505599 4.883143 14 6 0 2.865275 7.303770 5.167619 15 6 0 2.033320 8.086901 4.105113 16 6 0 1.298530 7.379787 3.150197 17 6 0 0.637456 8.089861 2.156826 18 6 0 0.641865 9.487216 2.121823 19 6 0 1.402803 10.181013 3.048613 20 6 0 2.095279 9.476730 3.997753 21 6 0 2.499603 7.834536 6.496029 22 6 0 2.164472 7.109590 7.622653 23 6 0 1.772721 5.494185 9.386778 24 6 0 1.638387 6.841804 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203306 6.432863 12.198627 27 6 0 0.864360 6.900225 13.459528 28 6 0 0.600942 8.264504 13.644910 29 6 0 0.679926 9.154699 12.563800 30 6 0 1.019206 8.676850 11.308199 31 6 0 0.251997 8.750667 14.943452 32 1 0 5.089530 8.052576 0.526565 33 1 0 4.570677 5.088827 3.406841 34 1 0 1.273425 6.296782 3.125134 35 1 0 0.009671 9.985079 1.385598 36 1 0 2.496901 8.912403 6.617829 37 1 0 1.634135 4.615687 10.003559 38 1 0 1.414607 5.375961 12.075100 39 1 0 0.805651 6.217447 14.300488 40 1 0 0.474651 10.209443 12.714186 41 1 0 1.082894 9.354946 10.464109 42 1 0 4.665404 8.536163 5.075209 43 1 0 4.939797 6.833727 5.533994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203221 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817900 4.495363 4.577660 0.967104 0.000000 6 N 6.791125 5.088773 5.479821 4.138276 4.676570 7 N 6.468108 5.141993 3.514636 4.007131 4.645586 8 N 5.276448 5.258006 3.657841 2.862729 3.632672 9 N 2.609708 7.789479 4.735527 4.200209 4.262392 10 N 9.342448 14.868575 11.574909 11.708516 11.641091 11 C 7.215367 5.012142 4.713061 4.565296 5.118160 12 C 5.530737 5.215860 4.889894 2.988173 3.667624 13 C 4.218686 5.748777 2.999436 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953271 15 C 4.576412 3.622363 2.367116 2.465593 2.542943 16 C 5.119125 2.351980 3.637064 2.781175 2.519791 17 C 6.431173 1.350537 4.098739 4.169207 3.855660 18 C 7.168286 2.377582 3.632310 5.061028 4.858208 19 C 6.802022 3.632200 2.374563 4.893068 4.872820 20 C 5.594580 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870022 2.862617 2.397746 2.691991 22 C 1.777442 6.772637 4.175252 2.859901 2.988416 23 C 1.683833 8.571400 6.592685 4.422656 4.384457 24 C 2.564040 8.717127 6.054798 4.890528 4.884568 25 C 3.991200 9.968070 7.059942 6.348487 6.317996 26 C 4.674465 11.079777 8.405853 7.290709 7.242020 27 C 6.054080 12.270811 9.423835 8.632570 8.573527 28 C 6.759225 12.458833 9.285381 9.123882 9.068801 29 C 6.316096 11.489259 8.091750 8.399321 8.358953 30 C 5.008489 10.212677 6.888415 7.015344 6.988881 31 C 8.183020 13.779559 10.530682 10.548736 10.486095 32 H 8.256151 5.244203 5.265462 5.581641 6.070507 33 H 4.972840 5.616552 5.501779 2.662111 3.334494 34 H 4.819915 2.565333 4.533023 2.427169 2.016592 35 H 8.182575 2.592578 4.546232 6.105171 5.843242 36 H 3.766336 6.151646 2.191722 3.379516 3.649099 37 H 2.418793 9.355890 7.662143 5.198876 5.118206 38 H 4.382107 11.126808 8.781946 7.130828 7.081439 39 H 6.740509 13.148476 10.446128 9.415913 9.348738 40 H 7.154250 11.831640 8.235424 9.035356 8.998318 41 H 4.965196 9.504775 5.958803 6.588734 6.579726 42 H 4.859604 6.199130 2.364750 3.300596 4.069578 43 H 3.848182 6.622588 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001382 0.000000 10 N 15.511365 14.280232 13.489333 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440889 12 C 1.320596 2.207588 1.346200 6.761834 14.289068 13 C 3.587487 2.428089 1.438859 4.646596 12.070256 14 C 4.254592 3.351843 2.457262 3.772910 11.363029 15 C 4.241191 3.171817 2.843956 4.690661 12.118747 16 C 4.074427 3.663093 3.397271 5.664531 13.038232 17 C 4.670947 4.212177 4.344137 6.741208 13.899061 18 C 5.385315 4.399590 4.830034 6.992102 13.898203 19 C 5.483443 3.973883 4.438608 6.252028 13.071123 20 C 4.930781 3.316384 3.464515 5.099060 12.193272 21 C 5.696838 4.549710 3.748336 2.375159 9.921963 22 C 6.681121 5.786241 4.822204 1.342843 8.896296 23 C 8.424662 7.918557 6.779413 2.307126 7.766807 24 C 8.821020 7.957013 6.966189 1.336998 6.853444 25 C 10.241982 9.258556 8.326809 2.434595 5.384497 26 C 11.233707 10.408784 9.392451 3.711212 4.830688 27 C 12.553994 11.630052 10.662279 4.853896 3.507130 28 C 12.962093 11.822108 10.976679 5.054584 2.592737 29 C 12.120978 10.829850 10.087470 4.215178 3.508672 30 C 10.751105 9.511918 8.738818 2.830730 4.830483 31 C 14.366026 13.171339 12.358258 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335146 33 H 2.152455 3.232440 2.130927 6.569695 14.007941 34 H 3.911526 4.066824 3.542022 5.856932 13.250412 35 H 6.165948 5.273988 5.823752 7.947863 14.638008 36 H 6.195501 4.693526 4.159619 2.551409 9.719324 37 H 9.157276 8.823809 7.629800 3.342820 7.697674 38 H 11.076570 10.458213 9.350634 4.067964 5.631108 39 H 13.351345 12.527869 11.509979 5.817584 3.488095 40 H 12.624167 11.187236 10.554142 4.857425 3.489979 41 H 10.159919 8.781018 8.117169 2.472205 5.650379 42 H 4.212740 2.498726 2.051553 4.722695 11.907015 43 H 4.005109 3.239831 2.080960 4.566218 11.814941 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579836 2.535609 1.560245 0.000000 16 C 4.013503 3.662179 3.533698 2.555477 1.397065 17 C 4.390546 4.605590 4.663428 3.827008 2.396720 18 C 4.761484 5.381017 5.048974 4.357506 2.798297 19 C 4.685997 5.302508 4.400068 3.861028 2.428795 20 C 4.268592 4.461587 3.141486 2.585195 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448997 22 C 6.764370 5.482017 3.542687 2.560473 3.653139 23 C 8.770388 7.150633 5.577030 4.719065 5.889488 24 C 8.956235 7.575527 5.636081 4.780663 5.808679 25 C 10.314172 9.000897 6.955687 6.149850 7.087661 26 C 11.415714 9.958227 8.045511 7.277067 8.302394 27 C 12.680478 11.284339 9.287052 8.539453 9.501565 28 C 12.945926 11.731654 9.570382 8.826929 9.648366 29 C 11.993149 10.939209 8.681573 7.931279 8.632569 30 C 10.651942 9.568378 7.342905 6.557442 7.298007 31 C 14.317553 13.140282 10.943662 10.222018 11.003785 32 H 1.081531 3.132754 4.448451 5.200712 4.706124 33 H 3.149090 1.079615 2.838720 3.303741 3.989263 34 H 4.211336 3.435760 3.764977 2.778444 2.177688 35 H 5.501708 6.310895 6.118954 5.444959 3.885099 36 H 5.860967 5.208502 2.918489 2.196932 2.685163 37 H 9.609191 7.878342 6.487345 5.668140 6.855679 38 H 11.384787 9.782745 8.063921 7.316705 8.441131 39 H 13.546053 12.064809 10.153321 9.425043 10.437801 40 H 12.389410 11.489467 9.157132 8.432598 9.002820 41 H 9.953262 9.035055 6.738611 5.952899 6.553478 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728791 5.031523 4.312030 3.016896 22 C 4.563522 5.759164 6.183087 5.561980 4.329900 23 C 6.532633 7.765214 8.366762 7.891484 6.708673 24 C 6.645358 7.774579 8.149214 7.504392 6.357115 25 C 7.960382 9.010202 9.269815 8.557442 7.478634 26 C 9.098342 10.193311 10.544491 9.889954 8.792899 27 C 10.329607 11.367400 11.631233 10.928890 9.883254 28 C 10.555016 11.489469 11.587849 10.798032 9.837183 29 C 9.599423 10.461395 10.447340 9.597638 8.688158 30 C 8.265192 9.178121 9.229766 8.404189 7.432385 31 C 11.918700 12.809490 12.848684 12.035673 11.123541 32 H 4.659160 4.741319 4.938093 4.948023 4.800302 33 H 4.002663 5.102840 6.035948 6.007838 5.072521 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902515 4.897514 3.942806 2.710085 37 H 7.397395 8.639124 9.318699 8.910535 7.740290 38 H 9.147824 10.312195 10.796632 10.225758 9.084225 39 H 11.221540 12.288317 12.611031 11.944502 10.882665 40 H 10.007778 10.769261 10.618274 9.710076 8.896039 41 H 7.578988 8.414856 8.354983 7.468219 6.546259 42 H 4.047062 4.994047 5.080930 4.178180 2.941278 43 H 4.386285 5.611887 6.095583 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013710 4.724547 3.018584 2.505791 1.402002 27 C 7.213686 5.983580 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213389 4.260744 2.791761 29 C 6.470850 5.549890 4.968605 3.755172 2.422225 30 C 5.104708 4.165475 3.793284 2.476326 1.402937 31 C 8.789197 7.742402 6.617697 5.690520 4.221561 32 H 6.510742 7.733023 9.800508 9.936063 11.271898 33 H 4.622915 5.257982 6.614568 7.217870 8.666192 34 H 3.902708 4.656426 6.332586 6.672203 8.049573 35 H 6.077919 7.198087 9.343198 9.096569 10.165080 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936777 38 H 6.192563 4.836533 2.714645 2.745042 2.168160 39 H 8.148253 6.872830 5.059929 4.653361 3.406648 40 H 6.957449 6.195829 5.915260 4.625243 3.407895 41 H 4.479327 3.779590 4.067183 2.667055 2.150912 42 H 2.683598 3.844378 6.017546 5.833351 7.025829 43 H 2.807432 3.484398 5.164173 5.366650 6.685877 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421206 2.794386 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408193 13.654358 13.866626 12.866791 11.541268 33 H 9.510054 10.866207 11.430738 10.747984 9.376476 34 H 9.074785 10.360076 10.723332 9.879694 8.525955 35 H 11.443977 12.491060 12.393575 11.229023 10.059256 36 H 6.242341 7.315934 7.307141 6.222112 4.923275 37 H 2.882025 4.213714 5.257451 5.297922 4.309672 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194698 9.349921 9.488594 8.505623 7.222514 43 H 7.651105 8.912222 9.309122 8.541171 7.218697 31 32 33 34 35 31 C 0.000000 32 H 15.222867 0.000000 33 H 12.851204 4.165214 0.000000 34 H 12.113526 4.939436 3.522837 0.000000 35 H 13.616090 5.502497 6.990099 4.269262 0.000000 36 H 8.624486 6.675666 5.406545 4.531808 5.891790 37 H 6.588695 10.656705 7.236285 7.090058 10.282923 38 H 4.579055 12.411204 9.229405 8.998318 11.725326 39 H 2.671543 14.540986 11.581051 11.185421 13.476758 40 H 2.673430 13.209364 11.385289 10.387342 11.340346 41 H 4.595657 10.793705 8.953738 7.952938 9.163418 42 H 10.812326 4.593898 3.830999 4.508119 6.114608 43 H 10.685880 5.155808 2.775915 4.419638 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592389 2.217541 0.000000 39 H 8.315429 4.660002 2.455866 0.000000 40 H 6.552662 6.323133 4.965330 4.308358 0.000000 41 H 4.121787 4.793386 4.305537 4.963725 2.482534 42 H 2.687682 6.989088 8.339845 10.265471 8.872218 43 H 3.385755 5.985325 7.572194 9.711971 9.104293 41 42 43 41 H 0.000000 42 H 6.522654 0.000000 43 H 6.748206 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400622 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567123349 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119471639 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2888 228. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 1 cycles NFock= 1 Conv=0.90D-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 -0.000000423 -0.000000129 -0.000000342 2 9 -0.000000111 0.000001214 0.000000027 3 9 0.000000517 0.000000116 0.000000309 4 8 -0.000000321 0.000000160 -0.000000233 5 1 -0.000000380 0.000000344 -0.000000245 6 7 -0.000000353 0.000000220 -0.000000221 7 7 0.000000127 0.000000077 0.000000079 8 7 -0.000000067 -0.000000021 -0.000000065 9 7 0.000000084 -0.000000137 0.000000030 10 7 0.000000306 -0.000000812 0.000000203 11 6 -0.000000073 0.000000205 -0.000000024 12 6 -0.000000316 0.000000062 -0.000000232 13 6 -0.000000023 -0.000000164 -0.000000030 14 6 -0.000000025 0.000000085 -0.000000087 15 6 0.000000076 0.000000438 0.000000039 16 6 -0.000000083 0.000000664 -0.000000025 17 6 0.000000097 0.000000974 0.000000076 18 6 0.000000362 0.000001044 0.000000355 19 6 0.000000462 0.000000418 0.000000327 20 6 0.000000305 0.000000515 0.000000207 21 6 0.000000080 0.000000013 -0.000000014 22 6 -0.000000109 -0.000000136 -0.000000037 23 6 -0.000000417 -0.000000263 -0.000000248 24 6 -0.000000143 -0.000000331 -0.000000072 25 6 -0.000000018 -0.000000392 -0.000000024 26 6 -0.000000143 -0.000000528 -0.000000135 27 6 -0.000000061 -0.000000643 -0.000000080 28 6 0.000000167 -0.000000623 0.000000090 29 6 0.000000288 -0.000000484 0.000000206 30 6 0.000000209 -0.000000384 0.000000146 31 6 0.000000296 -0.000000719 0.000000204 32 1 0.000000041 0.000000308 0.000000046 33 1 -0.000000499 0.000000012 -0.000000355 34 1 -0.000000276 0.000000683 -0.000000166 35 1 0.000000413 0.000001150 0.000000361 36 1 0.000000262 -0.000000000 0.000000186 37 1 -0.000000564 -0.000000329 -0.000000396 38 1 -0.000000361 -0.000000556 -0.000000290 39 1 -0.000000198 -0.000000739 -0.000000171 40 1 0.000000508 -0.000000466 0.000000362 41 1 0.000000341 -0.000000277 0.000000239 42 1 0.000000171 -0.000000220 0.000000119 43 1 -0.000000148 -0.000000348 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001214 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000070 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 26 41 Trust test= 0.00D+00 RLast= 6.74D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00041 0.00299 0.00550 0.00645 0.01094 Eigenvalues --- 0.01296 0.01442 0.01528 0.01605 0.01792 Eigenvalues --- 0.01822 0.01856 0.01911 0.02016 0.02062 Eigenvalues --- 0.02080 0.02093 0.02125 0.02128 0.02164 Eigenvalues --- 0.02166 0.02185 0.02196 0.02201 0.02224 Eigenvalues --- 0.02313 0.02341 0.02427 0.02450 0.02481 Eigenvalues --- 0.02570 0.03956 0.04596 0.05384 0.05516 Eigenvalues --- 0.05677 0.06447 0.06542 0.07218 0.07385 Eigenvalues --- 0.07838 0.08446 0.09181 0.11760 0.12794 Eigenvalues --- 0.15095 0.15607 0.15851 0.15866 0.15972 Eigenvalues --- 0.16000 0.16002 0.16006 0.16027 0.16088 Eigenvalues --- 0.16138 0.16638 0.18935 0.21170 0.22013 Eigenvalues --- 0.22916 0.23063 0.23371 0.23724 0.23869 Eigenvalues --- 0.24065 0.24538 0.24727 0.24820 0.24970 Eigenvalues --- 0.25069 0.25539 0.25882 0.26095 0.26574 Eigenvalues --- 0.27028 0.29572 0.32595 0.33951 0.34378 Eigenvalues --- 0.34531 0.34909 0.35026 0.35278 0.35291 Eigenvalues --- 0.35311 0.35385 0.35423 0.35590 0.35760 Eigenvalues --- 0.35890 0.36105 0.36414 0.37475 0.40093 Eigenvalues --- 0.40947 0.41333 0.41406 0.41758 0.42358 Eigenvalues --- 0.43617 0.43812 0.44682 0.44893 0.45434 Eigenvalues --- 0.45822 0.46455 0.46604 0.46959 0.48375 Eigenvalues --- 0.48533 0.51413 0.52170 0.52368 0.53050 Eigenvalues --- 0.53576 0.54110 0.55181 0.56375 0.57429 Eigenvalues --- 0.59999 0.67227 1.26227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.36527199D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09427 0.90573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 -0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 0.00000 -0.00000 0.00000 0.00000 3.18198 R3 2.55214 -0.00000 -0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 0.00000 0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 0.00000 -0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 -0.00000 -0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 -0.00000 -0.00000 0.00000 -0.00000 2.56889 R8 2.49557 0.00000 0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 -0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 0.00000 2.49499 R11 2.54395 0.00000 -0.00000 0.00000 0.00000 2.54395 R12 2.71905 -0.00000 0.00000 -0.00000 0.00000 2.71905 R13 2.53760 0.00000 -0.00000 -0.00000 -0.00000 2.53760 R14 2.52656 0.00000 0.00000 0.00000 0.00000 2.52656 R15 2.19763 -0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 0.00000 -0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 0.00000 -0.00000 0.00000 -0.00000 2.05534 R20 2.06438 0.00000 0.00000 -0.00000 0.00000 2.06438 R21 2.94844 0.00000 0.00000 0.00000 0.00000 2.94844 R22 2.79021 0.00000 -0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 0.00000 -0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 -0.00000 -0.00000 0.00000 -0.00000 2.04768 R27 2.64146 -0.00000 0.00000 0.00000 0.00000 2.64146 R28 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 -0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 0.00000 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-0.00000 -0.00095 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 0.00000 -0.00000 0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 -0.00000 0.00000 0.00000 -0.00182 D103 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.087983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180814 5.337589 7.760668 2 9 0 -0.065337 7.398019 1.234125 3 9 0 2.941082 10.139644 4.857082 4 8 0 2.665813 5.910223 5.075260 5 1 0 1.717751 5.731092 5.009072 6 7 0 4.865925 6.190704 1.581527 7 7 0 4.824225 8.209447 2.603028 8 7 0 4.673128 7.214991 3.505710 9 7 0 1.850004 7.718108 8.777660 10 7 0 -0.031887 9.146391 15.999498 11 6 0 4.939197 7.543441 1.468841 12 6 0 4.689474 6.023394 2.879544 13 6 0 4.375560 7.505598 4.883141 14 6 0 2.865279 7.303768 5.167619 15 6 0 2.033322 8.086901 4.105115 16 6 0 1.298529 7.379787 3.150201 17 6 0 0.637453 8.089862 2.156833 18 6 0 0.641863 9.487217 2.121829 19 6 0 1.402804 10.181013 3.048618 20 6 0 2.095282 9.476729 3.997755 21 6 0 2.499609 7.834534 6.496030 22 6 0 2.164476 7.109589 7.622654 23 6 0 1.772722 5.494184 9.386778 24 6 0 1.638389 6.841804 9.765017 25 6 0 1.282458 7.313120 11.110282 26 6 0 1.203306 6.432863 12.198627 27 6 0 0.864358 6.900226 13.459527 28 6 0 0.600939 8.264505 13.644908 29 6 0 0.679922 9.154699 12.563798 30 6 0 1.019205 8.676850 11.308197 31 6 0 0.251991 8.750668 14.943449 32 1 0 5.089526 8.052578 0.526562 33 1 0 4.570677 5.088826 3.406837 34 1 0 1.273423 6.296782 3.125138 35 1 0 0.009667 9.985081 1.385607 36 1 0 2.496909 8.912402 6.617830 37 1 0 1.634134 4.615687 10.003559 38 1 0 1.414609 5.375962 12.075100 39 1 0 0.805649 6.217448 14.300487 40 1 0 0.474646 10.209443 12.714183 41 1 0 1.082893 9.354945 10.464107 42 1 0 4.665408 8.536161 5.075207 43 1 0 4.939802 6.833724 5.533990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203217 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788289 4.942371 4.243981 0.000000 5 H 2.817899 4.495361 4.577660 0.967104 0.000000 6 N 6.791127 5.088776 5.479819 4.138276 4.676570 7 N 6.468110 5.141997 3.514633 4.007132 4.645586 8 N 5.276451 5.258008 3.657839 2.862729 3.632671 9 N 2.609708 7.789474 4.735528 4.200209 4.262391 10 N 9.342448 14.868563 11.574909 11.708516 11.641090 11 C 7.215369 5.012146 4.713058 4.565297 5.118160 12 C 5.530740 5.215862 4.889892 2.988173 3.667624 13 C 4.218689 5.748779 2.999435 2.346351 3.198230 14 C 3.325396 4.906096 2.853835 1.410775 1.953272 15 C 4.576411 3.622363 2.367116 2.465593 2.542943 16 C 5.119122 2.351980 3.637064 2.781175 2.519790 17 C 6.431170 1.350537 4.098739 4.169207 3.855659 18 C 7.168284 2.377582 3.632310 5.061028 4.858207 19 C 6.802021 3.632200 2.374563 4.893068 4.872820 20 C 5.594579 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870020 2.862617 2.397746 2.691991 22 C 1.777442 6.772633 4.175253 2.859901 2.988416 23 C 1.683833 8.571394 6.592686 4.422656 4.384456 24 C 2.564040 8.717120 6.054799 4.890528 4.884567 25 C 3.991200 9.968062 7.059943 6.348487 6.317995 26 C 4.674466 11.079770 8.405854 7.290709 7.242020 27 C 6.054080 12.270802 9.423835 8.632571 8.573526 28 C 6.759225 12.458823 9.285382 9.123882 9.068800 29 C 6.316096 11.489248 8.091751 8.399321 8.358951 30 C 5.008489 10.212667 6.888415 7.015344 6.988880 31 C 8.183020 13.779548 10.530682 10.548736 10.486093 32 H 8.256153 5.244207 5.265459 5.581641 6.070507 33 H 4.972844 5.616553 5.501777 2.662111 3.334493 34 H 4.819912 2.565333 4.533023 2.427169 2.016591 35 H 8.182571 2.592578 4.546231 6.105171 5.843242 36 H 3.766336 6.151645 2.191722 3.379516 3.649099 37 H 2.418793 9.355883 7.662144 5.198877 5.118205 38 H 4.382108 11.126801 8.781946 7.130828 7.081439 39 H 6.740509 13.148467 10.446129 9.415913 9.348737 40 H 7.154250 11.831628 8.235424 9.035356 8.998316 41 H 4.965195 9.504765 5.958804 6.588734 6.579724 42 H 4.859606 6.199131 2.364749 3.300596 4.069578 43 H 3.848186 6.622589 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950665 6.871207 6.001384 0.000000 10 N 15.511368 14.280234 13.489336 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440891 12 C 1.320596 2.207588 1.346200 6.761835 14.289071 13 C 3.587487 2.428089 1.438859 4.646598 12.070260 14 C 4.254592 3.351843 2.457262 3.772911 11.363029 15 C 4.241191 3.171817 2.843956 4.690659 12.118743 16 C 4.074429 3.663095 3.397272 5.664528 13.038225 17 C 4.670948 4.212180 4.344139 6.741204 13.899052 18 C 5.385316 4.399591 4.830035 6.992098 13.898193 19 C 5.483441 3.973883 4.438608 6.252025 13.071116 20 C 4.930779 3.316383 3.464514 5.099058 12.193268 21 C 5.696838 4.549710 3.748336 2.375159 9.921963 22 C 6.681122 5.786241 4.822205 1.342843 8.896296 23 C 8.424665 7.918559 6.779416 2.307126 7.766807 24 C 8.821022 7.957015 6.966192 1.336998 6.853444 25 C 10.241984 9.258558 8.326811 2.434595 5.384497 26 C 11.233710 10.408786 9.392454 3.711212 4.830688 27 C 12.553997 11.630054 10.662282 4.853896 3.507130 28 C 12.962096 11.822110 10.976682 5.054584 2.592737 29 C 12.120980 10.829851 10.087473 4.215178 3.508672 30 C 10.751106 9.511919 8.738820 2.830730 4.830483 31 C 14.366028 13.171341 12.358261 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335147 33 H 2.152455 3.232440 2.130927 6.569697 14.007945 34 H 3.911529 4.066827 3.542024 5.856928 13.250405 35 H 6.165949 5.273989 5.823754 7.947858 14.637996 36 H 6.195501 4.693525 4.159618 2.551409 9.719324 37 H 9.157280 8.823812 7.629804 3.342820 7.697674 38 H 11.076573 10.458216 9.350637 4.067964 5.631108 39 H 13.351349 12.527871 11.509982 5.817584 3.488095 40 H 12.624168 11.187237 10.554144 4.857425 3.489978 41 H 10.159920 8.781018 8.117171 2.472205 5.650379 42 H 4.212740 2.498726 2.051553 4.722697 11.907019 43 H 4.005109 3.239831 2.080960 4.566222 11.814947 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579836 2.535610 1.560245 0.000000 16 C 4.013505 3.662180 3.533699 2.555477 1.397065 17 C 4.390549 4.605592 4.663429 3.827008 2.396720 18 C 4.761485 5.381017 5.048975 4.357507 2.798297 19 C 4.685996 5.302507 4.400068 3.861028 2.428795 20 C 4.268591 4.461586 3.141486 2.585195 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448996 22 C 6.764371 5.482018 3.542689 2.560474 3.653138 23 C 8.770390 7.150636 5.577033 4.719065 5.889486 24 C 8.956236 7.575530 5.636084 4.780663 5.808677 25 C 10.314174 9.000900 6.955690 6.149850 7.087658 26 C 11.415716 9.958230 8.045514 7.277067 8.302391 27 C 12.680481 11.284343 9.287056 8.539453 9.501562 28 C 12.945927 11.731657 9.570385 8.826929 9.648363 29 C 11.993150 10.939212 8.681576 7.931279 8.632566 30 C 10.651943 9.568380 7.342908 6.557442 7.298004 31 C 14.317555 13.140285 10.943666 10.222018 11.003782 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303741 3.989262 34 H 4.211339 3.435762 3.764978 2.778445 2.177688 35 H 5.501710 6.310895 6.118955 5.444959 3.885099 36 H 5.860966 5.208502 2.918489 2.196932 2.685163 37 H 9.609194 7.878346 6.487348 5.668140 6.855678 38 H 11.384789 9.782749 8.063923 7.316705 8.441129 39 H 13.546056 12.064813 10.153325 9.425044 10.437799 40 H 12.389411 11.489470 9.157135 8.432598 9.002816 41 H 9.953263 9.035057 6.738614 5.952899 6.553474 42 H 3.750511 3.336991 1.087640 2.183528 2.840914 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583847 4.728789 5.031521 4.312029 3.016895 22 C 4.563519 5.759161 6.183084 5.561978 4.329899 23 C 6.532629 7.765210 8.366757 7.891481 6.708671 24 C 6.645354 7.774574 8.149208 7.504388 6.357113 25 C 7.960377 9.010195 9.269809 8.557438 7.478632 26 C 9.098338 10.193305 10.544484 9.889950 8.792897 27 C 10.329602 11.367392 11.631226 10.928885 9.883251 28 C 10.555010 11.489461 11.587841 10.798026 9.837180 29 C 9.599416 10.461386 10.447331 9.597632 8.688154 30 C 8.265186 9.178113 9.229758 8.404184 7.432382 31 C 11.918694 12.809481 12.848675 12.035667 11.123538 32 H 4.659162 4.741322 4.938094 4.948022 4.800301 33 H 4.002663 5.102840 6.035947 6.007837 5.072520 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976113 4.902514 4.897512 3.942805 2.710085 37 H 7.397391 8.639119 9.318695 8.910532 7.740289 38 H 9.147820 10.312190 10.796627 10.225754 9.084223 39 H 11.221535 12.288310 12.611024 11.944497 10.882663 40 H 10.007771 10.769251 10.618264 9.710069 8.896035 41 H 7.578982 8.414847 8.354974 7.468213 6.546256 42 H 4.047064 4.994048 5.080932 4.178180 2.941278 43 H 4.386286 5.611887 6.095584 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013710 4.724547 3.018584 2.505791 1.402002 27 C 7.213686 5.983580 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213389 4.260744 2.791761 29 C 6.470851 5.549890 4.968605 3.755172 2.422225 30 C 5.104708 4.165475 3.793284 2.476326 1.402937 31 C 8.789197 7.742402 6.617696 5.690520 4.221561 32 H 6.510741 7.733024 9.800510 9.936064 11.271899 33 H 4.622915 5.257984 6.614572 7.217873 8.666195 34 H 3.902707 4.656423 6.332582 6.672199 8.049568 35 H 6.077918 7.198084 9.343193 9.096562 10.165072 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838677 3.488484 1.082305 2.238865 2.936777 38 H 6.192563 4.836533 2.714645 2.745042 2.168160 39 H 8.148253 6.872830 5.059929 4.653361 3.406648 40 H 6.957449 6.195829 5.915259 4.625243 3.407895 41 H 4.479327 3.779590 4.067183 2.667055 2.150912 42 H 2.683599 3.844379 6.017549 5.833353 7.025832 43 H 2.807433 3.484401 5.164178 5.366655 6.685882 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421206 2.794386 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408194 13.654359 13.866627 12.866791 11.541269 33 H 9.510058 10.866211 11.430742 10.747987 9.376479 34 H 9.074780 10.360071 10.723326 9.879688 8.525949 35 H 11.443969 12.491052 12.393565 11.229013 10.059246 36 H 6.242341 7.315934 7.307141 6.222112 4.923275 37 H 2.882025 4.213714 5.257451 5.297922 4.309671 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194701 9.349924 9.488598 8.505626 7.222517 43 H 7.651110 8.912228 9.309128 8.541177 7.218702 31 32 33 34 35 31 C 0.000000 32 H 15.222868 0.000000 33 H 12.851208 4.165214 0.000000 34 H 12.113519 4.939439 3.522839 0.000000 35 H 13.616078 5.502499 6.990100 4.269262 0.000000 36 H 8.624486 6.675665 5.406545 4.531807 5.891788 37 H 6.588695 10.656708 7.236290 7.090054 10.282917 38 H 4.579055 12.411206 9.229410 8.998315 11.725319 39 H 2.671543 14.540987 11.581055 11.185416 13.476750 40 H 2.673430 13.209364 11.385292 10.387336 11.340334 41 H 4.595657 10.793705 8.953740 7.952932 9.163408 42 H 10.812329 4.593898 3.830999 4.508120 6.114609 43 H 10.685887 5.155808 2.775915 4.419639 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592388 2.217542 0.000000 39 H 8.315429 4.660002 2.455866 0.000000 40 H 6.552662 6.323133 4.965330 4.308358 0.000000 41 H 4.121787 4.793385 4.305537 4.963725 2.482534 42 H 2.687682 6.989091 8.339848 10.265474 8.872222 43 H 3.385755 5.985331 7.572198 9.711977 9.104300 41 42 43 41 H 0.000000 42 H 6.522658 0.000000 43 H 6.748211 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400620 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567474527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119822838 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1760. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2328 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3197 983. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 4 cycles NFock= 4 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 -0.000000423 -0.000000115 -0.000000299 2 9 -0.000000068 0.000001192 -0.000000019 3 9 0.000000475 0.000000127 0.000000349 4 8 -0.000000328 0.000000149 -0.000000233 5 1 -0.000000370 0.000000342 -0.000000249 6 7 -0.000000291 0.000000209 -0.000000219 7 7 0.000000092 0.000000076 0.000000068 8 7 -0.000000089 -0.000000022 -0.000000074 9 7 0.000000037 -0.000000193 0.000000013 10 7 0.000000361 -0.000000815 0.000000226 11 6 -0.000000042 0.000000203 -0.000000020 12 6 -0.000000332 0.000000070 -0.000000218 13 6 -0.000000038 -0.000000152 -0.000000015 14 6 -0.000000075 0.000000123 -0.000000047 15 6 0.000000081 0.000000378 0.000000080 16 6 -0.000000054 0.000000681 -0.000000017 17 6 0.000000063 0.000000956 0.000000075 18 6 0.000000341 0.000000933 0.000000268 19 6 0.000000466 0.000000662 0.000000354 20 6 0.000000335 0.000000419 0.000000252 21 6 0.000000041 -0.000000015 0.000000028 22 6 -0.000000090 -0.000000091 -0.000000067 23 6 -0.000000385 -0.000000268 -0.000000297 24 6 -0.000000127 -0.000000282 -0.000000087 25 6 -0.000000028 -0.000000398 -0.000000034 26 6 -0.000000192 -0.000000538 -0.000000152 27 6 -0.000000097 -0.000000628 -0.000000082 28 6 0.000000175 -0.000000620 0.000000101 29 6 0.000000334 -0.000000486 0.000000232 30 6 0.000000238 -0.000000379 0.000000150 31 6 0.000000266 -0.000000724 0.000000166 32 1 0.000000050 0.000000306 0.000000044 33 1 -0.000000500 0.000000015 -0.000000353 34 1 -0.000000272 0.000000684 -0.000000170 35 1 0.000000424 0.000001161 0.000000337 36 1 0.000000251 -0.000000024 0.000000180 37 1 -0.000000545 -0.000000320 -0.000000396 38 1 -0.000000388 -0.000000559 -0.000000298 39 1 -0.000000213 -0.000000744 -0.000000178 40 1 0.000000538 -0.000000465 0.000000365 41 1 0.000000359 -0.000000276 0.000000245 42 1 0.000000168 -0.000000229 0.000000110 43 1 -0.000000150 -0.000000342 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001192 RMS 0.000000356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000008 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 26 42 DE= -6.82D-11 DEPred=-5.09D-12 R= 1.34D+01 Trust test= 1.34D+01 RLast= 8.71D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00033 0.00348 0.00548 0.00621 0.01065 Eigenvalues --- 0.01272 0.01457 0.01560 0.01605 0.01797 Eigenvalues --- 0.01817 0.01846 0.01903 0.02015 0.02061 Eigenvalues --- 0.02076 0.02090 0.02124 0.02129 0.02166 Eigenvalues --- 0.02169 0.02181 0.02196 0.02201 0.02244 Eigenvalues --- 0.02276 0.02340 0.02426 0.02450 0.02474 Eigenvalues --- 0.02570 0.03858 0.04585 0.05395 0.05521 Eigenvalues --- 0.05666 0.06423 0.06619 0.07172 0.07417 Eigenvalues --- 0.07839 0.08446 0.09197 0.11677 0.12770 Eigenvalues --- 0.15082 0.15583 0.15853 0.15878 0.15976 Eigenvalues --- 0.16000 0.16002 0.16006 0.16029 0.16087 Eigenvalues --- 0.16137 0.16690 0.19058 0.20860 0.22008 Eigenvalues --- 0.22894 0.23075 0.23431 0.23695 0.23807 Eigenvalues --- 0.24063 0.24527 0.24727 0.24859 0.24951 Eigenvalues --- 0.25057 0.25525 0.25884 0.26050 0.26585 Eigenvalues --- 0.27053 0.29580 0.32584 0.33832 0.34377 Eigenvalues --- 0.34548 0.34908 0.35039 0.35272 0.35292 Eigenvalues --- 0.35309 0.35385 0.35418 0.35589 0.35764 Eigenvalues --- 0.35896 0.36106 0.36384 0.37560 0.39706 Eigenvalues --- 0.40918 0.41104 0.41429 0.41764 0.42357 Eigenvalues --- 0.43344 0.43809 0.44663 0.44926 0.45422 Eigenvalues --- 0.45761 0.46422 0.46606 0.46927 0.48382 Eigenvalues --- 0.48531 0.51380 0.52185 0.52265 0.52899 Eigenvalues --- 0.53583 0.54198 0.54963 0.56373 0.57168 Eigenvalues --- 0.60017 0.67395 1.26104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.61292008D-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: 0.98169 0.01831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 0.00000 0.00000 0.00000 3.35888 R2 3.18198 -0.00000 -0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 0.00000 0.00000 0.00000 0.00000 2.55214 R4 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R5 1.82756 0.00000 0.00000 0.00000 0.00000 1.82756 R6 2.66598 0.00000 0.00000 0.00000 0.00000 2.66598 R7 2.56889 -0.00000 0.00000 0.00000 0.00000 2.56889 R8 2.49557 0.00000 0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 0.00000 -0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 -0.00000 -0.00000 0.00000 0.00000 2.54395 R12 2.71905 0.00000 -0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 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1.78723 A4 1.78475 0.00000 -0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 -0.00000 0.00000 0.00000 0.00000 1.91695 A6 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A7 2.24793 -0.00000 -0.00000 0.00000 0.00000 2.24793 A8 1.95546 -0.00000 0.00000 -0.00000 -0.00000 1.95546 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15096 -0.00000 -0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A12 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A13 2.21985 -0.00000 0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 -0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A16 1.88106 -0.00000 -0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 0.00000 0.00000 0.00000 1.91698 A18 1.92903 -0.00000 -0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A20 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A21 1.82799 0.00000 0.00000 -0.00000 -0.00000 1.82799 A22 1.95608 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00806 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13715 -0.00000 0.00000 -0.00000 -0.00000 3.13715 D98 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D99 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D101 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D102 -0.00182 -0.00000 -0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 0.00000 0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.946645D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180809 5.337590 7.760667 2 9 0 -0.065325 7.398019 1.234110 3 9 0 2.941072 10.139646 4.857083 4 8 0 2.665806 5.910225 5.075259 5 1 0 1.717744 5.731093 5.009070 6 7 0 4.865929 6.190702 1.581534 7 7 0 4.824226 8.209446 2.603033 8 7 0 4.673126 7.214991 3.505715 9 7 0 1.849997 7.718108 8.777659 10 7 0 -0.031874 9.146388 15.999503 11 6 0 4.939202 7.543439 1.468847 12 6 0 4.689474 6.023394 2.879550 13 6 0 4.375554 7.505599 4.883145 14 6 0 2.865272 7.303770 5.167619 15 6 0 2.033319 8.086902 4.105112 16 6 0 1.298531 7.379788 3.150193 17 6 0 0.637459 8.089862 2.156822 18 6 0 0.641868 9.487216 2.121818 19 6 0 1.402804 10.181014 3.048611 20 6 0 2.095278 9.476730 3.997752 21 6 0 2.499599 7.834536 6.496028 22 6 0 2.164468 7.109590 7.622653 23 6 0 1.772720 5.494185 9.386777 24 6 0 1.638386 6.841804 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203311 6.432863 12.198629 27 6 0 0.864366 6.900225 13.459529 28 6 0 0.600945 8.264503 13.644912 29 6 0 0.679924 9.154698 12.563801 30 6 0 1.019203 8.676849 11.308199 31 6 0 0.252001 8.750666 14.943454 32 1 0 5.089534 8.052575 0.526568 33 1 0 4.570675 5.088826 3.406844 34 1 0 1.273427 6.296783 3.125131 35 1 0 0.009676 9.985080 1.385592 36 1 0 2.496897 8.912404 6.617828 37 1 0 1.634134 4.615687 10.003559 38 1 0 1.414614 5.375962 12.075101 39 1 0 0.805661 6.217447 14.300490 40 1 0 0.474646 10.209442 12.714187 41 1 0 1.082887 9.354945 10.464108 42 1 0 4.665401 8.536163 5.075211 43 1 0 4.939794 6.833727 5.533996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203224 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817901 4.495364 4.577660 0.967104 0.000000 6 N 6.791124 5.088770 5.479823 4.138276 4.676570 7 N 6.468107 5.141991 3.514638 4.007131 4.645587 8 N 5.276447 5.258004 3.657842 2.862729 3.632672 9 N 2.609709 7.789483 4.735526 4.200209 4.262392 10 N 9.342448 14.868583 11.574908 11.708516 11.641092 11 C 7.215366 5.012139 4.713063 4.565296 5.118160 12 C 5.530735 5.215858 4.889895 2.988173 3.667625 13 C 4.218685 5.748776 2.999436 2.346351 3.198231 14 C 3.325396 4.906095 2.853835 1.410775 1.953271 15 C 4.576413 3.622363 2.367116 2.465593 2.542943 16 C 5.119127 2.351980 3.637064 2.781175 2.519792 17 C 6.431175 1.350537 4.098739 4.169207 3.855661 18 C 7.168288 2.377582 3.632310 5.061028 4.858208 19 C 6.802024 3.632200 2.374563 4.893068 4.872820 20 C 5.594580 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870023 2.862616 2.397746 2.691991 22 C 1.777443 6.772639 4.175252 2.859901 2.988417 23 C 1.683833 8.571405 6.592685 4.422655 4.384458 24 C 2.564040 8.717131 6.054798 4.890528 4.884569 25 C 3.991200 9.968075 7.059942 6.348487 6.317997 26 C 4.674465 11.079785 8.405852 7.290709 7.242022 27 C 6.054080 12.270819 9.423834 8.632570 8.573528 28 C 6.759225 12.458840 9.285380 9.123882 9.068802 29 C 6.316096 11.489265 8.091750 8.399321 8.358953 30 C 5.008489 10.212682 6.888415 7.015344 6.988882 31 C 8.183020 13.779567 10.530681 10.548736 10.486096 32 H 8.256150 5.244200 5.265464 5.581641 6.070508 33 H 4.972838 5.616550 5.501780 2.662111 3.334494 34 H 4.819917 2.565333 4.533023 2.427169 2.016593 35 H 8.182577 2.592578 4.546232 6.105171 5.843243 36 H 3.766336 6.151647 2.191721 3.379516 3.649098 37 H 2.418793 9.355895 7.662143 5.198876 5.118207 38 H 4.382107 11.126815 8.781944 7.130828 7.081441 39 H 6.740509 13.148485 10.446127 9.415912 9.348739 40 H 7.154250 11.831645 8.235424 9.035356 8.998318 41 H 4.965196 9.504779 5.958804 6.588735 6.579726 42 H 4.859603 6.199128 2.364751 3.300596 4.069578 43 H 3.848179 6.622587 3.922015 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950663 6.871205 6.001381 0.000000 10 N 15.511364 14.280230 13.489331 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440888 12 C 1.320596 2.207588 1.346200 6.761833 14.289065 13 C 3.587487 2.428089 1.438859 4.646595 12.070254 14 C 4.254592 3.351843 2.457262 3.772910 11.363029 15 C 4.241191 3.171817 2.843956 4.690663 12.118749 16 C 4.074426 3.663092 3.397270 5.664534 13.038237 17 C 4.670945 4.212176 4.344136 6.741212 13.899068 18 C 5.385314 4.399589 4.830033 6.992105 13.898210 19 C 5.483442 3.973883 4.438608 6.252030 13.071127 20 C 4.930781 3.316385 3.464515 5.099061 12.193274 21 C 5.696838 4.549710 3.748336 2.375159 9.921963 22 C 6.681120 5.786240 4.822203 1.342843 8.896296 23 C 8.424661 7.918556 6.779411 2.307126 7.766807 24 C 8.821019 7.957012 6.966188 1.336998 6.853444 25 C 10.241980 9.258555 8.326807 2.434595 5.384497 26 C 11.233705 10.408782 9.392448 3.711211 4.830688 27 C 12.553992 11.630050 10.662276 4.853896 3.507130 28 C 12.962092 11.822107 10.976677 5.054584 2.592737 29 C 12.120978 10.829849 10.087469 4.215178 3.508672 30 C 10.751105 9.511918 8.738817 2.830730 4.830483 31 C 14.366024 13.171338 12.358256 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335145 33 H 2.152455 3.232440 2.130927 6.569694 14.007939 34 H 3.911524 4.066823 3.542020 5.856934 13.250416 35 H 6.165946 5.273986 5.823751 7.947867 14.638016 36 H 6.195502 4.693527 4.159619 2.551409 9.719324 37 H 9.157275 8.823807 7.629798 3.342820 7.697674 38 H 11.076567 10.458210 9.350631 4.067964 5.631108 39 H 13.351342 12.527866 11.509975 5.817584 3.488095 40 H 12.624167 11.187236 10.554142 4.857425 3.489979 41 H 10.159920 8.781019 8.117170 2.472206 5.650379 42 H 4.212740 2.498726 2.051553 4.722694 11.907012 43 H 4.005109 3.239831 2.080961 4.566216 11.814936 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579836 2.535609 1.560245 0.000000 16 C 4.013501 3.662177 3.533697 2.555476 1.397065 17 C 4.390544 4.605589 4.663427 3.827008 2.396720 18 C 4.761483 5.381016 5.048974 4.357506 2.798297 19 C 4.685997 5.302507 4.400068 3.861028 2.428795 20 C 4.268593 4.461587 3.141486 2.585195 1.395345 21 C 5.595441 4.599424 2.495756 1.476517 2.448998 22 C 6.764370 5.482016 3.542686 2.560473 3.653140 23 C 8.770387 7.150631 5.577028 4.719065 5.889490 24 C 8.956234 7.575526 5.636079 4.780663 5.808681 25 C 10.314171 9.000896 6.955685 6.149850 7.087663 26 C 11.415712 9.958224 8.045508 7.277066 8.302396 27 C 12.680476 11.284336 9.287049 8.539453 9.501567 28 C 12.945925 11.731652 9.570379 8.826929 9.648369 29 C 11.993149 10.939208 8.681572 7.931279 8.632571 30 C 10.651942 9.568377 7.342904 6.557442 7.298009 31 C 14.317552 13.140280 10.943660 10.222018 11.003787 32 H 1.081531 3.132754 4.448451 5.200712 4.706124 33 H 3.149090 1.079615 2.838720 3.303741 3.989262 34 H 4.211334 3.435758 3.764976 2.778444 2.177688 35 H 5.501706 6.310893 6.118953 5.444959 3.885099 36 H 5.860967 5.208503 2.918489 2.196932 2.685164 37 H 9.609189 7.878340 6.487343 5.668140 6.855681 38 H 11.384784 9.782742 8.063917 7.316704 8.441133 39 H 13.546051 12.064805 10.153318 9.425043 10.437804 40 H 12.389411 11.489467 9.157132 8.432598 9.002822 41 H 9.953263 9.035055 6.738611 5.952900 6.553479 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397984 2.727208 2.373107 1.369819 0.000000 21 C 3.583849 4.728792 5.031524 4.312030 3.016896 22 C 4.563523 5.759166 6.183089 5.561981 4.329901 23 C 6.532636 7.765218 8.366765 7.891486 6.708674 24 C 6.645361 7.774583 8.149217 7.504394 6.357117 25 C 7.960386 9.010207 9.269820 8.557445 7.478636 26 C 9.098347 10.193317 10.544496 9.889957 8.792901 27 C 10.329612 11.367406 11.631239 10.928893 9.883256 28 C 10.555020 11.489475 11.587855 10.798036 9.837185 29 C 9.599426 10.461400 10.447345 9.597641 8.688160 30 C 8.265195 9.178125 9.229770 8.404193 7.432387 31 C 11.918705 12.809496 12.848690 12.035677 11.123544 32 H 4.659158 4.741317 4.938092 4.948023 4.800303 33 H 4.002661 5.102838 6.035946 6.007837 5.072521 34 H 1.083585 2.134762 3.403582 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942807 2.710085 37 H 7.397398 8.639128 9.318703 8.910538 7.740291 38 H 9.147829 10.312201 10.796638 10.225761 9.084226 39 H 11.221545 12.288324 12.611037 11.944506 10.882667 40 H 10.007782 10.769265 10.618278 9.710079 8.896041 41 H 7.578991 8.414859 8.354986 7.468222 6.546261 42 H 4.047062 4.994046 5.080930 4.178179 2.941278 43 H 4.386284 5.611886 6.095583 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013709 4.724546 3.018584 2.505791 1.402002 27 C 7.213686 5.983580 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213389 4.260744 2.791761 29 C 6.470851 5.549890 4.968605 3.755172 2.422225 30 C 5.104709 4.165475 3.793284 2.476326 1.402937 31 C 8.789197 7.742402 6.617696 5.690520 4.221561 32 H 6.510742 7.733023 9.800507 9.936062 11.271897 33 H 4.622915 5.257981 6.614566 7.217868 8.666189 34 H 3.902709 4.656428 6.332589 6.672206 8.049577 35 H 6.077920 7.198090 9.343202 9.096573 10.165086 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838677 3.488484 1.082305 2.238865 2.936777 38 H 6.192563 4.836532 2.714645 2.745042 2.168160 39 H 8.148253 6.872830 5.059929 4.653361 3.406648 40 H 6.957450 6.195829 5.915260 4.625243 3.407895 41 H 4.479327 3.779590 4.067183 2.667055 2.150912 42 H 2.683598 3.844377 6.017545 5.833349 7.025827 43 H 2.807432 3.484396 5.164170 5.366647 6.685874 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421206 2.794386 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408191 13.654356 13.866625 12.866791 11.541269 33 H 9.510051 10.866204 11.430736 10.747982 9.376475 34 H 9.074789 10.360081 10.723337 9.879697 8.525958 35 H 11.443984 12.491068 12.393583 11.229030 10.059261 36 H 6.242341 7.315934 7.307141 6.222113 4.923275 37 H 2.882025 4.213714 5.257451 5.297922 4.309671 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194695 9.349917 9.488592 8.505622 7.222513 43 H 7.651100 8.912217 9.309118 8.541168 7.218695 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851202 4.165214 0.000000 34 H 12.113530 4.939434 3.522835 0.000000 35 H 13.616097 5.502495 6.990098 4.269262 0.000000 36 H 8.624486 6.675667 5.406545 4.531809 5.891790 37 H 6.588695 10.656704 7.236283 7.090062 10.282928 38 H 4.579055 12.411201 9.229401 8.998323 11.725332 39 H 2.671542 14.540983 11.581047 11.185426 13.476766 40 H 2.673430 13.209365 11.385288 10.387345 11.340352 41 H 4.595657 10.793706 8.953738 7.952940 9.163422 42 H 10.812323 4.593898 3.830999 4.508118 6.114607 43 H 10.685876 5.155807 2.775915 4.419637 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592388 2.217542 0.000000 39 H 8.315429 4.660002 2.455866 0.000000 40 H 6.552663 6.323133 4.965330 4.308358 0.000000 41 H 4.121788 4.793385 4.305537 4.963725 2.482534 42 H 2.687683 6.989086 8.339841 10.265467 8.872217 43 H 3.385755 5.985322 7.572187 9.711965 9.104292 41 42 43 41 H 0.000000 42 H 6.522655 0.000000 43 H 6.748205 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400624 0.0577814 0.0549541 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566859120 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119207367 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2672 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2054 660. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 2 cycles NFock= 2 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 -0.000000427 -0.000000089 -0.000000334 2 9 -0.000000092 0.000001187 -0.000000020 3 9 0.000000491 0.000000133 0.000000324 4 8 -0.000000348 0.000000182 -0.000000227 5 1 -0.000000362 0.000000340 -0.000000245 6 7 -0.000000307 0.000000199 -0.000000194 7 7 0.000000095 0.000000094 0.000000043 8 7 -0.000000084 -0.000000021 -0.000000061 9 7 0.000000047 -0.000000209 -0.000000042 10 7 0.000000346 -0.000000809 0.000000235 11 6 -0.000000047 0.000000215 -0.000000010 12 6 -0.000000316 0.000000034 -0.000000248 13 6 -0.000000048 -0.000000122 0.000000030 14 6 -0.000000080 0.000000093 0.000000009 15 6 0.000000079 0.000000410 0.000000038 16 6 -0.000000044 0.000000691 0.000000006 17 6 0.000000083 0.000000945 0.000000103 18 6 0.000000310 0.000000881 0.000000236 19 6 0.000000470 0.000000802 0.000000332 20 6 0.000000348 0.000000303 0.000000303 21 6 0.000000049 -0.000000026 0.000000044 22 6 -0.000000060 -0.000000066 -0.000000096 23 6 -0.000000375 -0.000000293 -0.000000277 24 6 -0.000000123 -0.000000254 -0.000000084 25 6 -0.000000025 -0.000000401 -0.000000024 26 6 -0.000000192 -0.000000539 -0.000000122 27 6 -0.000000102 -0.000000587 -0.000000087 28 6 0.000000154 -0.000000588 0.000000125 29 6 0.000000333 -0.000000526 0.000000275 30 6 0.000000229 -0.000000349 0.000000172 31 6 0.000000304 -0.000000762 0.000000076 32 1 0.000000046 0.000000307 0.000000041 33 1 -0.000000501 0.000000019 -0.000000358 34 1 -0.000000274 0.000000683 -0.000000175 35 1 0.000000419 0.000001170 0.000000344 36 1 0.000000252 -0.000000065 0.000000177 37 1 -0.000000563 -0.000000335 -0.000000388 38 1 -0.000000394 -0.000000567 -0.000000303 39 1 -0.000000221 -0.000000749 -0.000000186 40 1 0.000000540 -0.000000474 0.000000356 41 1 0.000000364 -0.000000275 0.000000240 42 1 0.000000172 -0.000000243 0.000000107 43 1 -0.000000142 -0.000000341 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001187 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000021 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 26 43 Trust test= 0.00D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00035 0.00324 0.00548 0.00664 0.01093 Eigenvalues --- 0.01284 0.01440 0.01558 0.01585 0.01796 Eigenvalues --- 0.01827 0.01857 0.01885 0.02018 0.02062 Eigenvalues --- 0.02087 0.02092 0.02124 0.02129 0.02166 Eigenvalues --- 0.02167 0.02184 0.02196 0.02201 0.02235 Eigenvalues --- 0.02285 0.02341 0.02423 0.02450 0.02474 Eigenvalues --- 0.02572 0.03892 0.04611 0.05394 0.05509 Eigenvalues --- 0.05679 0.06455 0.06581 0.07222 0.07390 Eigenvalues --- 0.07850 0.08446 0.09193 0.11766 0.12802 Eigenvalues --- 0.15151 0.15590 0.15867 0.15869 0.15972 Eigenvalues --- 0.15999 0.16002 0.16006 0.16029 0.16089 Eigenvalues --- 0.16137 0.16604 0.18876 0.21189 0.22012 Eigenvalues --- 0.22921 0.23073 0.23394 0.23727 0.23864 Eigenvalues --- 0.24067 0.24532 0.24722 0.24868 0.24971 Eigenvalues --- 0.25065 0.25536 0.25883 0.26099 0.26569 Eigenvalues --- 0.27063 0.29585 0.32550 0.33954 0.34379 Eigenvalues --- 0.34518 0.34911 0.35041 0.35279 0.35293 Eigenvalues --- 0.35311 0.35385 0.35430 0.35591 0.35763 Eigenvalues --- 0.35894 0.36112 0.36396 0.37458 0.40042 Eigenvalues --- 0.40905 0.41335 0.41406 0.41795 0.42359 Eigenvalues --- 0.43584 0.43839 0.44676 0.44930 0.45437 Eigenvalues --- 0.45830 0.46429 0.46606 0.46963 0.48360 Eigenvalues --- 0.48548 0.51413 0.52174 0.52385 0.53001 Eigenvalues --- 0.53560 0.54162 0.55151 0.56380 0.57372 Eigenvalues --- 0.59995 0.67191 1.26219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.89200370D-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= 3.47220792D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 0.00000 0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 0.00000 0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 -0.00000 0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 -0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 0.00000 0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 -0.00000 0.00000 0.00000 0.00000 2.49557 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R11 2.54395 0.00000 0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.53760 -0.00000 0.00000 -0.00000 -0.00000 2.53760 R14 2.52656 0.00000 0.00000 0.00000 0.00000 2.52656 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 -0.00000 0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 -0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R21 2.94844 0.00000 0.00000 0.00000 0.00000 2.94844 R22 2.79021 -0.00000 0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62394 -0.00000 0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64146 -0.00000 0.00000 0.00000 0.00000 2.64146 R28 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R29 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R30 2.58858 0.00000 0.00000 0.00000 0.00000 2.58858 R31 2.60970 -0.00000 0.00000 0.00000 0.00000 2.60970 R32 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65719 0.00000 0.00000 0.00000 0.00000 2.65719 R34 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 0.00000 0.00000 0.00000 0.00000 2.77640 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R38 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R39 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R42 2.65066 -0.00000 0.00000 -0.00000 -0.00000 2.65066 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.90292 0.00000 0.00000 0.00000 0.00000 1.90292 A3 1.78723 0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 -0.00000 0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 -0.00000 0.00000 0.00000 0.00000 1.91695 A6 2.11052 -0.00000 0.00000 0.00000 0.00000 2.11052 A7 2.24793 0.00000 0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 0.00000 0.00000 0.00000 0.00000 1.95546 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A12 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 0.00000 0.00000 0.00000 0.00000 2.13853 A15 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 0.00000 0.00000 0.00000 0.00000 1.88106 A17 1.91698 -0.00000 0.00000 -0.00000 -0.00000 1.91698 A18 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A20 1.91761 -0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 0.00000 0.00000 0.00000 0.00000 1.82799 A22 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A23 1.95947 -0.00000 0.00000 0.00000 0.00000 1.95948 A24 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A25 1.93866 0.00000 0.00000 0.00000 0.00000 1.93866 A26 1.87569 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0.00000 -0.00000 -0.00000 2.09423 A64 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A65 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A66 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A67 2.08673 0.00000 0.00000 0.00000 0.00000 2.08673 A68 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A69 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A70 2.10482 -0.00000 0.00000 0.00000 0.00000 2.10482 A71 2.07936 0.00000 0.00000 -0.00000 -0.00000 2.07936 A72 2.09900 0.00000 0.00000 -0.00000 -0.00000 2.09900 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D2 3.07558 0.00000 0.00000 0.00000 0.00000 3.07558 D3 0.00146 0.00000 0.00000 0.00000 0.00000 0.00147 D4 3.13060 -0.00000 0.00000 0.00000 0.00000 3.13060 D5 -2.88270 0.00000 0.00000 0.00001 0.00001 -2.88269 D6 -0.81807 0.00000 0.00000 0.00001 0.00001 -0.81806 D7 1.29505 -0.00000 0.00000 0.00000 0.00000 1.29506 D8 0.00335 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1.00139 D45 0.14492 -0.00000 0.00000 -0.00001 -0.00001 0.14491 D46 -3.00558 0.00000 0.00000 -0.00001 -0.00001 -3.00559 D47 -1.89533 -0.00000 0.00000 -0.00001 -0.00001 -1.89535 D48 1.23735 -0.00000 0.00000 -0.00001 -0.00001 1.23734 D49 2.30363 -0.00000 0.00000 -0.00001 -0.00001 2.30362 D50 -0.84687 -0.00000 0.00000 -0.00001 -0.00001 -0.84687 D51 -3.06592 -0.00000 0.00000 -0.00000 -0.00000 -3.06592 D52 0.01342 -0.00000 0.00000 -0.00000 -0.00000 0.01342 D53 -0.02616 -0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05318 0.00000 0.00000 -0.00000 -0.00000 3.05318 D55 0.01758 0.00000 0.00000 0.00000 0.00000 0.01758 D56 3.10871 0.00000 0.00000 0.00000 0.00000 3.10871 D57 -3.01955 0.00000 0.00000 0.00000 0.00000 -3.01955 D58 0.07158 0.00000 0.00000 -0.00000 -0.00000 0.07157 D59 3.13624 0.00000 0.00000 0.00000 0.00000 3.13625 D60 -0.04810 0.00000 0.00000 -0.00000 -0.00000 -0.04811 D61 0.05479 0.00000 0.00000 0.00000 0.00000 0.05479 D62 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D63 -3.10513 -0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.07873 -0.00000 0.00000 0.00000 0.00000 0.07873 D65 0.07982 0.00000 0.00000 0.00000 0.00000 0.07982 D66 -3.01951 0.00000 0.00000 0.00000 0.00000 -3.01950 D67 -0.03502 -0.00000 0.00000 -0.00000 -0.00000 -0.03502 D68 3.06224 -0.00000 0.00000 -0.00000 -0.00000 3.06223 D69 3.04960 -0.00000 0.00000 -0.00000 -0.00000 3.04960 D70 -0.04037 0.00000 0.00000 0.00000 0.00000 -0.04037 D71 0.06220 0.00000 0.00000 0.00000 0.00000 0.06221 D72 3.14131 0.00000 0.00000 0.00001 0.00001 3.14132 D73 -3.07063 -0.00000 0.00000 0.00000 0.00000 -3.07063 D74 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D75 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D76 3.13509 -0.00000 0.00000 -0.00000 -0.00000 3.13509 D77 -3.12243 0.00000 0.00000 -0.00000 -0.00000 -3.12244 D78 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D79 -3.01341 -0.00000 0.00000 -0.00004 -0.00004 -3.01345 D80 0.12554 -0.00000 0.00000 -0.00004 -0.00004 0.12550 D81 0.14090 -0.00000 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-0.00000 0.00118 D100 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.186773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180830 5.337588 7.760670 2 9 0 -0.065353 7.397999 1.234146 3 9 0 2.941077 10.139644 4.857077 4 8 0 2.665833 5.910222 5.075262 5 1 0 1.717772 5.731084 5.009075 6 7 0 4.865928 6.190714 1.581520 7 7 0 4.824218 8.209458 2.603020 8 7 0 4.673132 7.215002 3.505704 9 7 0 1.850011 7.718107 8.777659 10 7 0 -0.031900 9.146396 15.999491 11 6 0 4.939190 7.543451 1.468833 12 6 0 4.689484 6.023405 2.879538 13 6 0 4.375568 7.505608 4.883135 14 6 0 2.865291 7.303769 5.167620 15 6 0 2.033323 8.086895 4.105120 16 6 0 1.298527 7.379776 3.150212 17 6 0 0.637439 8.089847 2.156848 18 6 0 0.641842 9.487201 2.121842 19 6 0 1.402786 10.181003 3.048624 20 6 0 2.095275 9.476724 3.997758 21 6 0 2.499621 7.834534 6.496031 22 6 0 2.164489 7.109589 7.622655 23 6 0 1.772732 5.494184 9.386778 24 6 0 1.638395 6.841803 9.765017 25 6 0 1.282459 7.313119 11.110281 26 6 0 1.203257 6.432857 12.198617 27 6 0 0.864305 6.900221 13.459515 28 6 0 0.600932 8.264507 13.644904 29 6 0 0.679965 9.154708 12.563803 30 6 0 1.019251 8.676858 11.308203 31 6 0 0.251981 8.750672 14.943444 32 1 0 5.089511 8.052589 0.526553 33 1 0 4.570696 5.088836 3.406833 34 1 0 1.273426 6.296772 3.125150 35 1 0 0.009637 9.985061 1.385625 36 1 0 2.496918 8.912402 6.617831 37 1 0 1.634146 4.615686 10.003559 38 1 0 1.414520 5.375948 12.075084 39 1 0 0.805556 6.217437 14.300468 40 1 0 0.474725 10.209458 12.714194 41 1 0 1.082977 9.354958 10.464120 42 1 0 4.665411 8.536173 5.075199 43 1 0 4.939818 6.833739 5.533982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203205 0.000000 3 F 5.662912 5.448016 0.000000 4 O 2.788288 4.942372 4.243981 0.000000 5 H 2.817896 4.495357 4.577661 0.967104 0.000000 6 N 6.791131 5.088786 5.479815 4.138276 4.676566 7 N 6.468114 5.142003 3.514628 4.007131 4.645583 8 N 5.276456 5.258014 3.657835 2.862729 3.632669 9 N 2.609708 7.789460 4.735529 4.200209 4.262391 10 N 9.342449 14.868538 11.574909 11.708516 11.641089 11 C 7.215373 5.012154 4.713054 4.565296 5.118156 12 C 5.530745 5.215870 4.889889 2.988173 3.667621 13 C 4.218695 5.748782 2.999432 2.346351 3.198230 14 C 3.325396 4.906096 2.853834 1.410775 1.953272 15 C 4.576406 3.622363 2.367115 2.465594 2.542941 16 C 5.119113 2.351980 3.637064 2.781175 2.519786 17 C 6.431159 1.350537 4.098739 4.169207 3.855655 18 C 7.168274 2.377582 3.632310 5.061029 4.858205 19 C 6.802014 3.632200 2.374563 4.893069 4.872819 20 C 5.594575 4.077617 1.375963 3.769149 3.898087 21 C 2.817034 5.870016 2.862619 2.397746 2.691993 22 C 1.777442 6.772623 4.175254 2.859901 2.988416 23 C 1.683833 8.571376 6.592687 4.422656 4.384453 24 C 2.564040 8.717103 6.054801 4.890528 4.884566 25 C 3.991201 9.968041 7.059944 6.348487 6.317994 26 C 4.674466 11.079734 8.405861 7.290710 7.242011 27 C 6.054080 12.270766 9.423841 8.632571 8.573519 28 C 6.759226 12.458800 9.285382 9.123882 9.068799 29 C 6.316097 11.489241 8.091745 8.399321 8.358957 30 C 5.008490 10.212663 6.888410 7.015344 6.988886 31 C 8.183021 13.779524 10.530682 10.548736 10.486092 32 H 8.256156 5.244216 5.265455 5.581640 6.070503 33 H 4.972850 5.616561 5.501775 2.662111 3.334492 34 H 4.819903 2.565332 4.533023 2.427170 2.016586 35 H 8.182560 2.592578 4.546231 6.105171 5.843239 36 H 3.766336 6.151643 2.191724 3.379516 3.649102 37 H 2.418793 9.355864 7.662145 5.198876 5.118201 38 H 4.382108 11.126755 8.781959 7.130830 7.081425 39 H 6.740510 13.148422 10.446138 9.415914 9.348725 40 H 7.154251 11.831631 8.235414 9.035356 8.998325 41 H 4.965197 9.504777 5.958792 6.588735 6.579737 42 H 4.859613 6.199134 2.364746 3.300595 4.069578 43 H 3.848197 6.622592 3.922012 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950667 6.871209 6.001387 0.000000 10 N 15.511371 14.280237 13.489341 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936780 15.440894 12 C 1.320596 2.207588 1.346200 6.761838 14.289076 13 C 3.587487 2.428089 1.438859 4.646602 12.070266 14 C 4.254592 3.351842 2.457262 3.772910 11.363028 15 C 4.241192 3.171817 2.843957 4.690654 12.118735 16 C 4.074434 3.663099 3.397276 5.664518 13.038211 17 C 4.670955 4.212184 4.344143 6.741192 13.899032 18 C 5.385321 4.399595 4.830038 6.992086 13.898173 19 C 5.483444 3.973884 4.438609 6.252017 13.071101 20 C 4.930779 3.316382 3.464513 5.099054 12.193260 21 C 5.696838 4.549709 3.748336 2.375159 9.921962 22 C 6.681124 5.786243 4.822208 1.342842 8.896296 23 C 8.424670 7.918564 6.779423 2.307126 7.766809 24 C 8.821026 7.957019 6.966198 1.336998 6.853444 25 C 10.241988 9.258562 8.326817 2.434595 5.384498 26 C 11.233723 10.408802 9.392472 3.711214 4.830688 27 C 12.554009 11.630069 10.662298 4.853898 3.507130 28 C 12.962100 11.822114 10.976687 5.054584 2.592736 29 C 12.120977 10.829844 10.087468 4.215176 3.508671 30 C 10.751102 9.511911 8.738814 2.830727 4.830483 31 C 14.366032 13.171345 12.358267 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335149 33 H 2.152455 3.232440 2.130927 6.569701 14.007952 34 H 3.911536 4.066831 3.542029 5.856919 13.250392 35 H 6.165956 5.273994 5.823758 7.947845 14.637970 36 H 6.195500 4.693523 4.159616 2.551409 9.719322 37 H 9.157285 8.823817 7.629810 3.342820 7.697678 38 H 11.076594 10.458242 9.350666 4.067969 5.631108 39 H 13.351366 12.527892 11.510005 5.817586 3.488095 40 H 12.624159 11.187222 10.554131 4.857422 3.489978 41 H 10.159908 8.780999 8.117154 2.472200 5.650379 42 H 4.212740 2.498726 2.051553 4.722703 11.907025 43 H 4.005108 3.239831 2.080960 4.566230 11.814958 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247297 3.194109 1.550035 0.000000 15 C 3.960986 3.579838 2.535610 1.560245 0.000000 16 C 4.013509 3.662185 3.533701 2.555477 1.397065 17 C 4.390555 4.605598 4.663431 3.827008 2.396720 18 C 4.761490 5.381022 5.048977 4.357507 2.798297 19 C 4.685998 5.302509 4.400069 3.861029 2.428796 20 C 4.268590 4.461586 3.141486 2.585196 1.395345 21 C 5.595440 4.599425 2.495757 1.476517 2.448995 22 C 6.764372 5.482021 3.542693 2.560474 3.653133 23 C 8.770394 7.150643 5.577041 4.719065 5.889480 24 C 8.956240 7.575536 5.636091 4.780663 5.808671 25 C 10.314178 9.000906 6.955697 6.149850 7.087651 26 C 11.415730 9.958246 8.045534 7.277071 8.302382 27 C 12.680493 11.284357 9.287074 8.539456 9.501553 28 C 12.945931 11.731662 9.570392 8.826929 9.648356 29 C 11.993144 10.939209 8.681570 7.931276 8.632561 30 C 10.651936 9.568376 7.342901 6.557438 7.298000 31 C 14.317557 13.140290 10.943672 10.222017 11.003774 32 H 1.081531 3.132754 4.448451 5.200711 4.706125 33 H 3.149090 1.079615 2.838720 3.303741 3.989264 34 H 4.211345 3.435769 3.764982 2.778446 2.177688 35 H 5.501716 6.310901 6.118957 5.444959 3.885099 36 H 5.860964 5.208501 2.918487 2.196932 2.685162 37 H 9.609198 7.878353 6.487356 5.668140 6.855671 38 H 11.384812 9.782774 8.063956 7.316713 8.441119 39 H 13.546074 12.064833 10.153350 9.425048 10.437787 40 H 12.389398 11.489460 9.157121 8.432592 9.002813 41 H 9.953247 9.035044 6.738594 5.952893 6.553474 42 H 3.750511 3.336991 1.087640 2.183528 2.840914 43 H 4.126637 2.786643 1.092422 2.158428 3.472717 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805007 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583844 4.728786 5.031518 4.312027 3.016894 22 C 4.563512 5.759152 6.183076 5.561972 4.329896 23 C 6.532617 7.765195 8.366743 7.891472 6.708666 24 C 6.645342 7.774559 8.149194 7.504379 6.357108 25 C 7.960364 9.010179 9.269792 8.557426 7.478625 26 C 9.098317 10.193277 10.544458 9.889933 8.792890 27 C 10.329581 11.367364 11.631198 10.928867 9.883243 28 C 10.554996 11.489442 11.587821 10.798013 9.837172 29 C 9.599411 10.461379 10.447322 9.597623 8.688148 30 C 8.265182 9.178108 9.229752 8.404177 7.432377 31 C 11.918680 12.809462 12.848655 12.035652 11.123530 32 H 4.659166 4.741328 4.938100 4.948023 4.800300 33 H 4.002668 5.102846 6.035952 6.007839 5.072520 34 H 1.083585 2.134761 3.403581 3.887139 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976111 4.902512 4.897511 3.942805 2.710084 37 H 7.397379 8.639103 9.318680 8.910523 7.740283 38 H 9.147794 10.312154 10.796595 10.225736 9.084217 39 H 11.221509 12.288275 12.610991 11.944477 10.882654 40 H 10.007772 10.769252 10.618262 9.710064 8.896029 41 H 7.578988 8.414855 8.354980 7.468213 6.546252 42 H 4.047066 4.994051 5.080933 4.178181 2.941278 43 H 4.386288 5.611890 6.095585 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800486 3.603184 2.553303 1.469206 0.000000 26 C 6.013713 4.724549 3.018583 2.505791 1.402002 27 C 7.213689 5.983581 4.403335 3.775175 2.421619 28 C 7.409203 6.328193 5.213391 4.260744 2.791762 29 C 6.470847 5.549889 4.968608 3.755173 2.422225 30 C 5.104705 4.165473 3.793286 2.476326 1.402938 31 C 8.789197 7.742402 6.617698 5.690521 4.221561 32 H 6.510741 7.733025 9.800513 9.936067 11.271901 33 H 4.622916 5.257987 6.614579 7.217880 8.666202 34 H 3.902705 4.656416 6.332570 6.672188 8.049556 35 H 6.077914 7.198074 9.343176 9.096546 10.165052 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936778 38 H 6.192570 4.836537 2.714643 2.745043 2.168160 39 H 8.148257 6.872832 5.059928 4.653361 3.406648 40 H 6.957443 6.195826 5.915262 4.625243 3.407895 41 H 4.479319 3.779586 4.067186 2.667055 2.150912 42 H 2.683599 3.844384 6.017558 5.833362 7.025840 43 H 2.807435 3.484408 5.164192 5.366667 6.685895 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408206 13.654370 13.866629 12.866785 11.541262 33 H 9.510074 10.866226 11.430749 10.747986 9.376477 34 H 9.074758 10.360049 10.723314 9.879684 8.525947 35 H 11.443937 12.491018 12.393541 11.229002 10.059239 36 H 6.242346 7.315938 7.307140 6.222107 4.923269 37 H 2.882023 4.213714 5.257454 5.297927 4.309677 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396886 2.147367 1.084600 42 H 8.194726 9.349946 9.488605 8.505618 7.222507 43 H 7.651141 8.912255 9.309140 8.541172 7.218695 31 32 33 34 35 31 C 0.000000 32 H 15.222870 0.000000 33 H 12.851215 4.165214 0.000000 34 H 12.113506 4.939444 3.522846 0.000000 35 H 13.616053 5.502507 6.990105 4.269261 0.000000 36 H 8.624484 6.675664 5.406544 4.531806 5.891786 37 H 6.588699 10.656711 7.236297 7.090041 10.282900 38 H 4.579055 12.411227 9.229435 8.998286 11.725279 39 H 2.671543 14.541004 11.581076 11.185389 13.476708 40 H 2.673430 13.209350 11.385285 10.387338 11.340332 41 H 4.595656 10.793689 8.953730 7.952940 9.163415 42 H 10.812336 4.593898 3.830998 4.508123 6.114611 43 H 10.685898 5.155808 2.775914 4.419642 7.172614 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592398 2.217532 0.000000 39 H 8.315435 4.660000 2.455865 0.000000 40 H 6.552653 6.323139 4.965330 4.308358 0.000000 41 H 4.121775 4.793392 4.305537 4.963725 2.482534 42 H 2.687680 6.989100 8.339886 10.265505 8.872202 43 H 3.385754 5.985344 7.572245 9.712014 9.104283 41 42 43 41 H 0.000000 42 H 6.522630 0.000000 43 H 6.748187 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400613 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1568612359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1120960927 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.000044 -0.000025 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2894. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3065 2915. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3161 3039. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 5 cycles NFock= 5 Conv=0.53D-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 -0.000000422 -0.000000151 -0.000000268 2 9 -0.000000052 0.000001207 -0.000000005 3 9 0.000000427 0.000000114 0.000000341 4 8 -0.000000305 0.000000102 -0.000000244 5 1 -0.000000371 0.000000353 -0.000000253 6 7 -0.000000309 0.000000204 -0.000000217 7 7 0.000000104 0.000000044 0.000000090 8 7 -0.000000108 -0.000000023 -0.000000061 9 7 0.000000028 -0.000000197 0.000000119 10 7 0.000000364 -0.000000816 0.000000226 11 6 -0.000000040 0.000000221 -0.000000051 12 6 -0.000000316 0.000000101 -0.000000208 13 6 -0.000000007 -0.000000174 -0.000000073 14 6 -0.000000062 0.000000121 -0.000000082 15 6 0.000000078 0.000000420 0.000000099 16 6 -0.000000096 0.000000661 -0.000000052 17 6 0.000000043 0.000000919 0.000000047 18 6 0.000000335 0.000000979 0.000000288 19 6 0.000000496 0.000000563 0.000000411 20 6 0.000000381 0.000000522 0.000000215 21 6 0.000000033 -0.000000000 0.000000023 22 6 -0.000000123 -0.000000120 -0.000000051 23 6 -0.000000402 -0.000000220 -0.000000288 24 6 -0.000000145 -0.000000299 -0.000000127 25 6 -0.000000018 -0.000000408 -0.000000051 26 6 -0.000000190 -0.000000542 -0.000000186 27 6 -0.000000070 -0.000000695 -0.000000083 28 6 0.000000185 -0.000000631 0.000000085 29 6 0.000000327 -0.000000446 0.000000166 30 6 0.000000245 -0.000000413 0.000000131 31 6 0.000000232 -0.000000693 0.000000253 32 1 0.000000053 0.000000307 0.000000044 33 1 -0.000000498 0.000000011 -0.000000349 34 1 -0.000000267 0.000000679 -0.000000168 35 1 0.000000429 0.000001158 0.000000326 36 1 0.000000258 0.000000021 0.000000180 37 1 -0.000000531 -0.000000306 -0.000000406 38 1 -0.000000369 -0.000000532 -0.000000287 39 1 -0.000000205 -0.000000737 -0.000000167 40 1 0.000000536 -0.000000456 0.000000375 41 1 0.000000354 -0.000000278 0.000000250 42 1 0.000000165 -0.000000218 0.000000116 43 1 -0.000000167 -0.000000348 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001207 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000026 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 26 44 DE= 2.36D-11 DEPred=-3.19D-12 R=-7.42D+00 Trust test=-7.42D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00037 0.00316 0.00549 0.00670 0.01089 Eigenvalues --- 0.01281 0.01447 0.01563 0.01575 0.01796 Eigenvalues --- 0.01821 0.01842 0.01893 0.02016 0.02062 Eigenvalues --- 0.02087 0.02097 0.02124 0.02129 0.02166 Eigenvalues --- 0.02167 0.02181 0.02196 0.02201 0.02236 Eigenvalues --- 0.02281 0.02343 0.02428 0.02451 0.02473 Eigenvalues --- 0.02574 0.03883 0.04612 0.05396 0.05507 Eigenvalues --- 0.05682 0.06486 0.06583 0.07228 0.07388 Eigenvalues --- 0.07827 0.08446 0.09176 0.11756 0.12802 Eigenvalues --- 0.15141 0.15591 0.15860 0.15874 0.15972 Eigenvalues --- 0.16000 0.16002 0.16006 0.16028 0.16089 Eigenvalues --- 0.16138 0.16625 0.18911 0.21155 0.22012 Eigenvalues --- 0.22924 0.23067 0.23403 0.23726 0.23859 Eigenvalues --- 0.24069 0.24523 0.24731 0.24862 0.24972 Eigenvalues --- 0.25064 0.25549 0.25883 0.26095 0.26593 Eigenvalues --- 0.27038 0.29589 0.32588 0.33949 0.34373 Eigenvalues --- 0.34547 0.34910 0.35025 0.35280 0.35291 Eigenvalues --- 0.35311 0.35385 0.35424 0.35591 0.35760 Eigenvalues --- 0.35894 0.36099 0.36419 0.37429 0.40039 Eigenvalues --- 0.40922 0.41327 0.41426 0.41775 0.42359 Eigenvalues --- 0.43554 0.43805 0.44675 0.44899 0.45436 Eigenvalues --- 0.45816 0.46421 0.46606 0.46973 0.48355 Eigenvalues --- 0.48542 0.51416 0.52189 0.52368 0.53055 Eigenvalues --- 0.53586 0.54088 0.55108 0.56397 0.57398 Eigenvalues --- 0.60004 0.67311 1.26207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.18559792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22613 0.77387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 -0.00000 0.00000 3.35888 R2 3.18198 -0.00000 0.00000 0.00000 0.00000 3.18198 R3 2.55214 -0.00000 0.00000 -0.00000 0.00000 2.55214 R4 2.60019 -0.00000 0.00000 -0.00000 0.00000 2.60019 R5 1.82756 0.00000 0.00000 -0.00000 0.00000 1.82756 R6 2.66598 0.00000 0.00000 -0.00000 0.00000 2.66598 R7 2.56889 0.00000 0.00000 -0.00000 0.00000 2.56889 R8 2.49557 0.00000 -0.00000 0.00000 0.00000 2.49557 R9 2.55400 -0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 0.00000 -0.00000 0.00000 -0.00000 2.49499 R11 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 -0.00000 -0.00000 0.00000 -0.00000 2.71905 R13 2.53760 0.00000 0.00000 -0.00000 0.00000 2.53760 R14 2.52656 -0.00000 -0.00000 0.00000 -0.00000 2.52656 R15 2.19763 -0.00000 -0.00000 0.00000 -0.00000 2.19763 R16 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 0.00000 0.00000 -0.00000 0.00000 2.92914 R19 2.05534 0.00000 0.00000 -0.00000 0.00000 2.05534 R20 2.06438 0.00000 0.00000 -0.00000 0.00000 2.06438 R21 2.94844 0.00000 -0.00000 0.00000 -0.00000 2.94844 R22 2.79021 0.00000 0.00000 -0.00000 0.00000 2.79021 R23 2.64007 0.00000 -0.00000 0.00000 -0.00000 2.64007 R24 2.63682 0.00000 -0.00000 0.00000 -0.00000 2.63682 R25 2.62394 0.00000 0.00000 -0.00000 0.00000 2.62394 R26 2.04768 0.00000 -0.00000 0.00000 -0.00000 2.04768 R27 2.64146 0.00000 -0.00000 0.00000 -0.00000 2.64146 R28 2.61802 -0.00000 -0.00000 0.00000 0.00000 2.61802 R29 2.06107 0.00000 -0.00000 0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 -0.00000 0.00000 -0.00000 2.58858 R31 2.60970 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 1.78475 A5 1.91695 -0.00000 -0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 0.00000 -0.00000 0.00000 -0.00000 2.11052 A7 2.24793 -0.00000 0.00000 -0.00000 0.00000 2.24793 A8 1.95546 -0.00000 -0.00000 0.00000 -0.00000 1.95546 A9 2.01093 -0.00000 -0.00000 0.00000 -0.00000 2.01093 A10 2.15096 0.00000 0.00000 -0.00000 0.00000 2.15096 A11 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A12 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A13 2.21985 -0.00000 0.00000 -0.00000 0.00000 2.21985 A14 2.13853 -0.00000 -0.00000 0.00000 -0.00000 2.13853 A15 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A16 1.88106 -0.00000 -0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 0.00000 -0.00000 0.00000 1.91698 A18 1.92903 -0.00000 -0.00000 0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A20 1.91761 0.00000 0.00000 -0.00000 0.00000 1.91761 A21 1.82799 -0.00000 -0.00000 0.00000 -0.00000 1.82799 A22 1.95608 0.00000 -0.00000 0.00000 0.00000 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0.07157 D59 3.13625 -0.00000 -0.00000 0.00000 -0.00000 3.13625 D60 -0.04811 -0.00000 0.00000 -0.00000 0.00000 -0.04811 D61 0.05479 -0.00000 -0.00000 0.00000 -0.00000 0.05479 D62 -3.12956 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D63 -3.10513 0.00000 0.00000 -0.00000 0.00000 -3.10513 D64 0.07873 0.00000 -0.00000 0.00000 -0.00000 0.07873 D65 0.07982 -0.00000 -0.00000 0.00000 -0.00000 0.07982 D66 -3.01950 -0.00000 -0.00000 0.00000 -0.00000 -3.01950 D67 -0.03502 0.00000 0.00000 -0.00000 0.00000 -0.03502 D68 3.06223 0.00000 0.00000 -0.00000 0.00000 3.06224 D69 3.04960 0.00000 0.00000 0.00000 0.00000 3.04960 D70 -0.04037 -0.00000 -0.00000 0.00000 -0.00000 -0.04037 D71 0.06221 0.00000 -0.00000 0.00000 -0.00000 0.06220 D72 3.14132 -0.00000 -0.00001 0.00000 -0.00000 3.14131 D73 -3.07063 0.00000 -0.00000 0.00000 0.00000 -3.07063 D74 0.00848 -0.00000 -0.00000 0.00000 -0.00000 0.00848 D75 0.00556 0.00000 0.00000 -0.00000 0.00000 0.00556 D76 3.13509 0.00000 0.00000 -0.00000 -0.00000 3.13509 D77 -3.12244 -0.00000 0.00000 0.00000 0.00000 -3.12243 D78 0.00708 0.00000 0.00000 -0.00000 0.00000 0.00709 D79 -3.01345 0.00000 0.00003 0.00000 0.00003 -3.01342 D80 0.12550 0.00000 0.00003 0.00000 0.00003 0.12553 D81 0.14086 0.00000 0.00003 0.00000 0.00003 0.14090 D82 -3.00337 0.00000 0.00003 0.00000 0.00003 -3.00334 D83 -3.14070 -0.00000 -0.00000 0.00000 0.00000 -3.14070 D84 0.01126 0.00000 0.00000 0.00000 0.00000 0.01126 D85 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D86 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D87 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D88 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D89 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00331 D90 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D91 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D92 -3.13951 0.00000 0.00000 -0.00000 0.00000 -3.13951 D93 3.13002 -0.00000 -0.00000 0.00000 -0.00000 3.13001 D94 -0.00806 -0.00000 -0.00000 -0.00000 -0.00000 -0.00806 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 -0.00000 -0.00000 -0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D101 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D102 -0.00182 -0.00000 -0.00000 0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.928950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180819 5.337588 7.760669 2 9 0 -0.065345 7.398016 1.234135 3 9 0 2.941085 10.139643 4.857080 4 8 0 2.665820 5.910222 5.075261 5 1 0 1.717758 5.731090 5.009073 6 7 0 4.865924 6.190706 1.581523 7 7 0 4.824224 8.209449 2.603025 8 7 0 4.673129 7.214993 3.505707 9 7 0 1.850008 7.718108 8.777660 10 7 0 -0.031895 9.146392 15.999494 11 6 0 4.939195 7.543443 1.468837 12 6 0 4.689476 6.023396 2.879540 13 6 0 4.375564 7.505599 4.883138 14 6 0 2.865284 7.303768 5.167620 15 6 0 2.033323 8.086899 4.105118 16 6 0 1.298528 7.379785 3.150206 17 6 0 0.637447 8.089859 2.156840 18 6 0 0.641856 9.487214 2.121836 19 6 0 1.402801 10.181011 3.048622 20 6 0 2.095282 9.476728 3.997757 21 6 0 2.499615 7.834534 6.496030 22 6 0 2.164482 7.109589 7.622654 23 6 0 1.772724 5.494184 9.386778 24 6 0 1.638392 6.841804 9.765017 25 6 0 1.282458 7.313120 11.110282 26 6 0 1.203295 6.432862 12.198625 27 6 0 0.864345 6.900225 13.459523 28 6 0 0.600935 8.264506 13.644906 29 6 0 0.679930 9.154702 12.563798 30 6 0 1.019214 8.676852 11.308197 31 6 0 0.251985 8.750669 14.943446 32 1 0 5.089521 8.052580 0.526558 33 1 0 4.570681 5.088828 3.406834 34 1 0 1.273422 6.296780 3.125144 35 1 0 0.009657 9.985077 1.385616 36 1 0 2.496915 8.912402 6.617830 37 1 0 1.634135 4.615687 10.003559 38 1 0 1.414590 5.375959 12.075097 39 1 0 0.805627 6.217446 14.300482 40 1 0 0.474661 10.209447 12.714184 41 1 0 1.082911 9.354948 10.464109 42 1 0 4.665412 8.536163 5.075204 43 1 0 4.939808 6.833727 5.533986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203212 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942372 4.243981 0.000000 5 H 2.817898 4.495359 4.577660 0.967104 0.000000 6 N 6.791129 5.088781 5.479816 4.138276 4.676568 7 N 6.468111 5.142001 3.514631 4.007132 4.645585 8 N 5.276453 5.258011 3.657837 2.862729 3.632671 9 N 2.609708 7.789467 4.735528 4.200209 4.262391 10 N 9.342448 14.868550 11.574910 11.708516 11.641089 11 C 7.215371 5.012151 4.713055 4.565297 5.118158 12 C 5.530742 5.215866 4.889890 2.988173 3.667623 13 C 4.218692 5.748781 2.999433 2.346351 3.198230 14 C 3.325396 4.906096 2.853834 1.410775 1.953272 15 C 4.576409 3.622363 2.367116 2.465594 2.542942 16 C 5.119118 2.351980 3.637064 2.781175 2.519789 17 C 6.431165 1.350537 4.098739 4.169207 3.855657 18 C 7.168279 2.377582 3.632310 5.061029 4.858206 19 C 6.802018 3.632200 2.374563 4.893069 4.872819 20 C 5.594577 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870018 2.862618 2.397746 2.691992 22 C 1.777442 6.772628 4.175253 2.859901 2.988416 23 C 1.683833 8.571386 6.592687 4.422656 4.384455 24 C 2.564040 8.717112 6.054800 4.890528 4.884566 25 C 3.991201 9.968052 7.059944 6.348487 6.317995 26 C 4.674466 11.079756 8.405856 7.290709 7.242017 27 C 6.054080 12.270788 9.423837 8.632571 8.573524 28 C 6.759225 12.458811 9.285382 9.123882 9.068799 29 C 6.316096 11.489240 8.091750 8.399321 8.358952 30 C 5.008489 10.212660 6.888415 7.015344 6.988881 31 C 8.183020 13.779535 10.530683 10.548736 10.486092 32 H 8.256154 5.244213 5.265456 5.581641 6.070506 33 H 4.972846 5.616556 5.501776 2.662111 3.334492 34 H 4.819908 2.565333 4.533023 2.427170 2.016588 35 H 8.182566 2.592578 4.546231 6.105171 5.843240 36 H 3.766336 6.151644 2.191723 3.379516 3.649100 37 H 2.418793 9.355874 7.662144 5.198876 5.118204 38 H 4.382108 11.126786 8.781949 7.130829 7.081435 39 H 6.740509 13.148451 10.446131 9.415913 9.348734 40 H 7.154250 11.831622 8.235423 9.035356 8.998317 41 H 4.965196 9.504762 5.958802 6.588734 6.579726 42 H 4.859609 6.199133 2.364748 3.300595 4.069578 43 H 3.848190 6.622590 3.922013 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950666 6.871207 6.001385 0.000000 10 N 15.511370 14.280236 13.489339 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440893 12 C 1.320596 2.207588 1.346200 6.761837 14.289074 13 C 3.587487 2.428089 1.438859 4.646600 12.070263 14 C 4.254592 3.351843 2.457262 3.772910 11.363029 15 C 4.241192 3.171818 2.843957 4.690657 12.118739 16 C 4.074432 3.663098 3.397275 5.664523 13.038218 17 C 4.670952 4.212183 4.344141 6.741198 13.899041 18 C 5.385318 4.399594 4.830036 6.992092 13.898183 19 C 5.483442 3.973884 4.438608 6.252021 13.071109 20 C 4.930779 3.316383 3.464513 5.099056 12.193265 21 C 5.696838 4.549709 3.748336 2.375159 9.921963 22 C 6.681123 5.786242 4.822207 1.342843 8.896296 23 C 8.424667 7.918561 6.779419 2.307126 7.766807 24 C 8.821024 7.957017 6.966194 1.336998 6.853444 25 C 10.241986 9.258560 8.326814 2.434595 5.384497 26 C 11.233714 10.408791 9.392459 3.711212 4.830688 27 C 12.554001 11.630059 10.662287 4.853897 3.507130 28 C 12.962098 11.822112 10.976684 5.054584 2.592736 29 C 12.120980 10.829851 10.087473 4.215178 3.508671 30 C 10.751106 9.511918 8.738820 2.830730 4.830483 31 C 14.366030 13.171343 12.358264 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335148 33 H 2.152455 3.232440 2.130927 6.569699 14.007949 34 H 3.911533 4.066830 3.542027 5.856924 13.250398 35 H 6.165952 5.273992 5.823756 7.947852 14.637983 36 H 6.195500 4.693524 4.159617 2.551409 9.719323 37 H 9.157283 8.823814 7.629807 3.342820 7.697674 38 H 11.076579 10.458222 9.350645 4.067965 5.631108 39 H 13.351354 12.527877 11.509989 5.817584 3.488095 40 H 12.624167 11.187235 10.554143 4.857425 3.489978 41 H 10.159918 8.781015 8.117169 2.472204 5.650379 42 H 4.212740 2.498726 2.051553 4.722700 11.907023 43 H 4.005109 3.239831 2.080960 4.566226 11.814953 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960986 3.579837 2.535610 1.560245 0.000000 16 C 4.013507 3.662182 3.533700 2.555477 1.397065 17 C 4.390552 4.605594 4.663430 3.827008 2.396720 18 C 4.761488 5.381019 5.048976 4.357507 2.798297 19 C 4.685997 5.302507 4.400069 3.861029 2.428796 20 C 4.268590 4.461585 3.141486 2.585196 1.395345 21 C 5.595440 4.599424 2.495757 1.476517 2.448995 22 C 6.764372 5.482019 3.542690 2.560474 3.653136 23 C 8.770392 7.150639 5.577036 4.719065 5.889483 24 C 8.956238 7.575532 5.636087 4.780663 5.808674 25 C 10.314176 9.000903 6.955693 6.149850 7.087655 26 C 11.415720 9.958235 8.045520 7.277068 8.302388 27 C 12.680484 11.284347 9.287062 8.539454 9.501558 28 C 12.945929 11.731660 9.570389 8.826929 9.648360 29 C 11.993150 10.939212 8.681577 7.931279 8.632563 30 C 10.651942 9.568381 7.342908 6.557441 7.298001 31 C 14.317556 13.140288 10.943669 10.222018 11.003778 32 H 1.081531 3.132754 4.448451 5.200711 4.706125 33 H 3.149090 1.079615 2.838720 3.303741 3.989263 34 H 4.211343 3.435765 3.764980 2.778445 2.177688 35 H 5.501713 6.310898 6.118956 5.444959 3.885099 36 H 5.860965 5.208501 2.918488 2.196932 2.685162 37 H 9.609196 7.878349 6.487352 5.668140 6.855675 38 H 11.384795 9.782756 8.063932 7.316707 8.441125 39 H 13.546061 12.064819 10.153332 9.425045 10.437794 40 H 12.389409 11.489469 9.157134 8.432596 9.002814 41 H 9.953260 9.035055 6.738611 5.952898 6.553472 42 H 3.750511 3.336991 1.087640 2.183528 2.840914 43 H 4.126637 2.786644 1.092422 2.158428 3.472717 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805007 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583845 4.728787 5.031520 4.312028 3.016895 22 C 4.563515 5.759157 6.183080 5.561975 4.329897 23 C 6.532624 7.765203 8.366751 7.891477 6.708669 24 C 6.645348 7.774567 8.149202 7.504384 6.357111 25 C 7.960371 9.010187 9.269801 8.557432 7.478629 26 C 9.098330 10.193295 10.544474 9.889943 8.792894 27 C 10.329594 11.367381 11.631215 10.928878 9.883248 28 C 10.555003 11.489451 11.587831 10.798020 9.837176 29 C 9.599411 10.461379 10.447323 9.597626 8.688151 30 C 8.265181 9.178107 9.229752 8.404179 7.432379 31 C 11.918686 12.809471 12.848665 12.035660 11.123534 32 H 4.659164 4.741326 4.938097 4.948023 4.800300 33 H 4.002665 5.102842 6.035949 6.007838 5.072519 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976112 4.902513 4.897511 3.942805 2.710084 37 H 7.397385 8.639112 9.318688 8.910528 7.740286 38 H 9.147812 10.312178 10.796616 10.225748 9.084220 39 H 11.221526 12.288298 12.611012 11.944490 10.882659 40 H 10.007767 10.769246 10.618258 9.710064 8.896032 41 H 7.578979 8.414844 8.354970 7.468210 6.546253 42 H 4.047065 4.994050 5.080933 4.178181 2.941278 43 H 4.386287 5.611889 6.095585 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013710 4.724547 3.018584 2.505791 1.402002 27 C 7.213687 5.983580 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213389 4.260744 2.791761 29 C 6.470850 5.549890 4.968606 3.755172 2.422225 30 C 5.104708 4.165475 3.793284 2.476326 1.402937 31 C 8.789197 7.742402 6.617697 5.690520 4.221561 32 H 6.510741 7.733024 9.800511 9.936065 11.271900 33 H 4.622916 5.257986 6.614575 7.217876 8.666198 34 H 3.902706 4.656420 6.332576 6.672194 8.049562 35 H 6.077916 7.198079 9.343185 9.096554 10.165062 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838677 3.488484 1.082305 2.238865 2.936777 38 H 6.192564 4.836533 2.714645 2.745042 2.168160 39 H 8.148254 6.872830 5.059929 4.653361 3.406648 40 H 6.957448 6.195828 5.915260 4.625243 3.407895 41 H 4.479326 3.779589 4.067184 2.667055 2.150912 42 H 2.683599 3.844381 6.017553 5.833357 7.025836 43 H 2.807434 3.484404 5.164184 5.366660 6.685888 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421206 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408198 13.654363 13.866628 12.866791 11.541268 33 H 9.510063 10.866216 11.430745 10.747989 9.376480 34 H 9.074772 10.360062 10.723320 9.879683 8.525945 35 H 11.443957 12.491038 12.393553 11.229004 10.059238 36 H 6.242342 7.315935 7.307141 6.222111 4.923274 37 H 2.882025 4.213714 5.257451 5.297923 4.309672 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194708 9.349931 9.488602 8.505627 7.222517 43 H 7.651120 8.912237 9.309134 8.541179 7.218704 31 32 33 34 35 31 C 0.000000 32 H 15.222869 0.000000 33 H 12.851212 4.165214 0.000000 34 H 12.113512 4.939442 3.522842 0.000000 35 H 13.616065 5.502503 6.990101 4.269261 0.000000 36 H 8.624485 6.675664 5.406544 4.531807 5.891787 37 H 6.588696 10.656710 7.236293 7.090048 10.282909 38 H 4.579055 12.411211 9.229417 8.998305 11.725306 39 H 2.671542 14.540992 11.581062 11.185407 13.476735 40 H 2.673430 13.209361 11.385292 10.387332 11.340327 41 H 4.595656 10.793702 8.953739 7.952930 9.163403 42 H 10.812333 4.593898 3.830999 4.508122 6.114611 43 H 10.685893 5.155807 2.775915 4.419640 7.172613 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592390 2.217540 0.000000 39 H 8.315430 4.660002 2.455866 0.000000 40 H 6.552661 6.323134 4.965330 4.308358 0.000000 41 H 4.121785 4.793387 4.305537 4.963725 2.482534 42 H 2.687681 6.989095 8.339858 10.265483 8.872220 43 H 3.385755 5.985337 7.572211 9.711988 9.104300 41 42 43 41 H 0.000000 42 H 6.522654 0.000000 43 H 6.748209 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400617 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1568084536 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1120432939 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3435 1184. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2484 1738. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 3 cycles NFock= 3 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 -0.000000407 -0.000000169 -0.000000343 2 9 -0.000000052 0.000001213 0.000000010 3 9 0.000000552 0.000000201 0.000000435 4 8 -0.000000285 0.000000153 -0.000000239 5 1 -0.000000406 0.000000329 -0.000000251 6 7 -0.000000301 0.000000229 -0.000000196 7 7 0.000000090 0.000000080 0.000000047 8 7 -0.000000086 -0.000000004 -0.000000054 9 7 0.000000044 -0.000000186 -0.000000001 10 7 0.000000373 -0.000000838 0.000000159 11 6 -0.000000042 0.000000188 -0.000000012 12 6 -0.000000322 0.000000056 -0.000000265 13 6 -0.000000045 -0.000000182 -0.000000043 14 6 -0.000000032 0.000000167 -0.000000105 15 6 0.000000060 0.000000295 0.000000073 16 6 -0.000000092 0.000000687 -0.000000054 17 6 0.000000113 0.000001041 0.000000110 18 6 0.000000387 0.000001011 0.000000348 19 6 0.000000383 0.000000407 0.000000262 20 6 0.000000240 0.000000494 0.000000131 21 6 0.000000050 -0.000000018 -0.000000013 22 6 -0.000000141 -0.000000075 0.000000063 23 6 -0.000000401 -0.000000292 -0.000000239 24 6 -0.000000121 -0.000000256 -0.000000159 25 6 -0.000000037 -0.000000397 -0.000000004 26 6 -0.000000196 -0.000000547 -0.000000157 27 6 -0.000000079 -0.000000752 -0.000000109 28 6 0.000000198 -0.000000654 0.000000026 29 6 0.000000352 -0.000000417 0.000000131 30 6 0.000000253 -0.000000383 0.000000112 31 6 0.000000199 -0.000000623 0.000000439 32 1 0.000000049 0.000000306 0.000000051 33 1 -0.000000497 0.000000005 -0.000000345 34 1 -0.000000265 0.000000693 -0.000000167 35 1 0.000000446 0.000001139 0.000000366 36 1 0.000000252 0.000000017 0.000000184 37 1 -0.000000541 -0.000000329 -0.000000393 38 1 -0.000000401 -0.000000557 -0.000000295 39 1 -0.000000232 -0.000000745 -0.000000158 40 1 0.000000546 -0.000000439 0.000000387 41 1 0.000000375 -0.000000281 0.000000256 42 1 0.000000171 -0.000000210 0.000000118 43 1 -0.000000152 -0.000000354 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000361 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 0.000000037 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 26 45 DE= -1.82D-12 DEPred=-6.93D-12 R= 2.63D-01 Trust test= 2.63D-01 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00323 0.00549 0.00663 0.01096 Eigenvalues --- 0.01282 0.01452 0.01566 0.01594 0.01797 Eigenvalues --- 0.01828 0.01857 0.01886 0.02019 0.02062 Eigenvalues --- 0.02086 0.02095 0.02124 0.02129 0.02166 Eigenvalues --- 0.02169 0.02183 0.02196 0.02201 0.02260 Eigenvalues --- 0.02288 0.02339 0.02428 0.02451 0.02473 Eigenvalues --- 0.02575 0.03888 0.04623 0.05398 0.05523 Eigenvalues --- 0.05681 0.06476 0.06593 0.07238 0.07411 Eigenvalues --- 0.07858 0.08446 0.09193 0.11738 0.12803 Eigenvalues --- 0.15156 0.15609 0.15866 0.15874 0.15972 Eigenvalues --- 0.16000 0.16002 0.16006 0.16031 0.16091 Eigenvalues --- 0.16139 0.16651 0.19008 0.21212 0.22012 Eigenvalues --- 0.22918 0.23066 0.23406 0.23726 0.23867 Eigenvalues --- 0.24071 0.24533 0.24730 0.24879 0.24969 Eigenvalues --- 0.25068 0.25553 0.25884 0.26092 0.26591 Eigenvalues --- 0.27070 0.29596 0.32579 0.33936 0.34380 Eigenvalues --- 0.34553 0.34908 0.35039 0.35279 0.35291 Eigenvalues --- 0.35311 0.35386 0.35423 0.35592 0.35767 Eigenvalues --- 0.35888 0.36109 0.36412 0.37681 0.40047 Eigenvalues --- 0.41011 0.41310 0.41452 0.41773 0.42359 Eigenvalues --- 0.43560 0.43852 0.44684 0.44861 0.45431 Eigenvalues --- 0.45805 0.46431 0.46604 0.46964 0.48398 Eigenvalues --- 0.48526 0.51404 0.52188 0.52377 0.53015 Eigenvalues --- 0.53571 0.54162 0.55072 0.56411 0.57361 Eigenvalues --- 0.60009 0.67364 1.26219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.45385189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40240 0.59760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 -0.00000 0.00000 0.00000 3.35888 R2 3.18198 0.00000 -0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 -0.00000 -0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 0.00000 -0.00000 0.00000 0.00000 2.60019 R5 1.82756 0.00000 -0.00000 0.00000 0.00000 1.82756 R6 2.66598 0.00000 -0.00000 0.00000 0.00000 2.66598 R7 2.56889 -0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49557 -0.00000 -0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 0.00000 -0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R12 2.71905 0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 -0.00000 -0.00000 0.00000 -0.00000 2.53760 R14 2.52656 0.00000 0.00000 -0.00000 0.00000 2.52656 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92914 -0.00000 -0.00000 0.00000 0.00000 2.92914 R19 2.05534 0.00000 -0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94844 -0.00000 0.00000 -0.00000 -0.00000 2.94844 R22 2.79021 0.00000 -0.00000 0.00000 0.00000 2.79021 R23 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62394 -0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64146 -0.00000 0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R33 2.65719 0.00000 0.00000 0.00000 0.00000 2.65719 R34 2.04526 0.00000 -0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 0.00000 0.00000 -0.00000 0.00000 2.77640 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65117 0.00000 0.00000 -0.00000 0.00000 2.65117 R38 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R39 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R40 2.64900 0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.65066 0.00000 -0.00000 0.00000 0.00000 2.65066 R43 2.70193 0.00000 -0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R45 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R46 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90292 0.00000 0.00000 -0.00000 -0.00000 1.90292 A3 1.78723 0.00000 -0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 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0.00000 2.10864 A60 2.07083 -0.00000 -0.00000 -0.00000 -0.00000 2.07083 A61 2.08767 -0.00000 0.00000 -0.00000 0.00000 2.08767 A62 2.10128 0.00000 -0.00000 0.00000 0.00000 2.10128 A63 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A64 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A65 2.09081 0.00000 0.00000 -0.00000 0.00000 2.09081 A66 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A67 2.08673 -0.00000 0.00000 -0.00000 0.00000 2.08673 A68 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A69 2.10268 0.00000 -0.00000 0.00000 0.00000 2.10268 A70 2.10482 0.00000 0.00000 0.00000 0.00000 2.10482 A71 2.07936 -0.00000 -0.00000 -0.00000 -0.00000 2.07936 A72 2.09900 -0.00000 -0.00000 -0.00000 -0.00000 2.09900 A73 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D1 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D2 3.07558 0.00000 0.00000 -0.00000 -0.00000 3.07558 D3 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D4 3.13060 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-3.12102 -0.00000 0.00000 -0.00000 -0.00000 -3.12102 D41 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 D42 -1.10341 -0.00000 0.00000 -0.00000 -0.00000 -1.10342 D43 -2.24579 -0.00000 0.00000 -0.00000 -0.00000 -2.24580 D44 1.00139 -0.00000 0.00000 -0.00000 -0.00000 1.00138 D45 0.14491 -0.00000 -0.00000 0.00001 0.00000 0.14492 D46 -3.00558 -0.00000 -0.00000 0.00000 0.00000 -3.00558 D47 -1.89534 -0.00000 -0.00000 0.00001 0.00000 -1.89534 D48 1.23735 -0.00000 -0.00000 0.00000 0.00000 1.23735 D49 2.30363 -0.00000 -0.00000 0.00001 0.00000 2.30363 D50 -0.84687 -0.00000 -0.00000 0.00000 0.00000 -0.84687 D51 -3.06592 -0.00000 -0.00000 0.00000 0.00000 -3.06592 D52 0.01342 -0.00000 -0.00000 0.00000 0.00000 0.01342 D53 -0.02616 0.00000 0.00000 -0.00000 -0.00000 -0.02616 D54 3.05318 -0.00000 -0.00000 -0.00000 -0.00000 3.05318 D55 0.01758 -0.00000 0.00000 -0.00000 -0.00000 0.01758 D56 3.10871 0.00000 0.00000 -0.00000 -0.00000 3.10871 D57 -3.01955 -0.00000 0.00000 -0.00000 -0.00000 -3.01955 D58 0.07157 -0.00000 -0.00000 0.00000 0.00000 0.07158 D59 3.13625 -0.00000 0.00000 -0.00000 -0.00000 3.13624 D60 -0.04811 -0.00000 -0.00000 0.00000 0.00000 -0.04810 D61 0.05479 0.00000 0.00000 -0.00000 -0.00000 0.05479 D62 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12956 D63 -3.10513 0.00000 -0.00000 0.00000 0.00000 -3.10513 D64 0.07873 0.00000 0.00000 -0.00000 -0.00000 0.07873 D65 0.07982 0.00000 0.00000 -0.00000 -0.00000 0.07982 D66 -3.01950 0.00000 0.00000 -0.00000 -0.00000 -3.01951 D67 -0.03502 0.00000 -0.00000 0.00000 0.00000 -0.03502 D68 3.06224 0.00000 -0.00000 0.00000 0.00000 3.06224 D69 3.04960 0.00000 -0.00000 0.00000 0.00000 3.04960 D70 -0.04037 -0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.06220 -0.00000 0.00000 -0.00000 -0.00000 0.06220 D72 3.14131 -0.00000 0.00000 -0.00001 -0.00000 3.14131 D73 -3.07063 -0.00000 -0.00000 -0.00000 -0.00000 -3.07063 D74 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D75 0.00556 0.00000 -0.00000 0.00000 0.00000 0.00556 D76 3.13509 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-0.00806 0.00000 0.00000 -0.00000 0.00000 -0.00806 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13715 0.00000 0.00000 -0.00000 0.00000 3.13715 D98 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D101 3.14111 0.00000 -0.00000 -0.00000 -0.00000 3.14111 D102 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 -0.00000 0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.905866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180818 5.337589 7.760669 2 9 0 -0.065333 7.398004 1.234120 3 9 0 2.941066 10.139646 4.857080 4 8 0 2.665818 5.910224 5.075261 5 1 0 1.717757 5.731088 5.009071 6 7 0 4.865933 6.190710 1.581531 7 7 0 4.824222 8.209454 2.603029 8 7 0 4.673128 7.214999 3.505712 9 7 0 1.849999 7.718107 8.777659 10 7 0 -0.031878 9.146392 15.999500 11 6 0 4.939199 7.543447 1.468843 12 6 0 4.689481 6.023401 2.879547 13 6 0 4.375558 7.505606 4.883142 14 6 0 2.865278 7.303770 5.167619 15 6 0 2.033318 8.086898 4.105114 16 6 0 1.298530 7.379780 3.150199 17 6 0 0.637452 8.089851 2.156829 18 6 0 0.641855 9.487206 2.121825 19 6 0 1.402791 10.181007 3.048614 20 6 0 2.095272 9.476727 3.997753 21 6 0 2.499605 7.834536 6.496029 22 6 0 2.164474 7.109590 7.622653 23 6 0 1.772725 5.494184 9.386778 24 6 0 1.638388 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203277 6.432858 12.198622 27 6 0 0.864331 6.900221 13.459522 28 6 0 0.600942 8.264505 13.644910 29 6 0 0.679954 9.154704 12.563805 30 6 0 1.019235 8.676854 11.308204 31 6 0 0.251998 8.750669 14.943451 32 1 0 5.089526 8.052583 0.526563 33 1 0 4.570688 5.088833 3.406842 34 1 0 1.273430 6.296775 3.125136 35 1 0 0.009658 9.985067 1.385601 36 1 0 2.496900 8.912403 6.617829 37 1 0 1.634143 4.615686 10.003560 38 1 0 1.414553 5.375952 12.075090 39 1 0 0.805599 6.217440 14.300478 40 1 0 0.474702 10.209452 12.714195 41 1 0 1.082945 9.354953 10.464118 42 1 0 4.665401 8.536171 5.075207 43 1 0 4.939802 6.833736 5.533993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203217 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817899 4.495361 4.577660 0.967104 0.000000 6 N 6.791127 5.088775 5.479821 4.138276 4.676569 7 N 6.468109 5.141995 3.514636 4.007131 4.645585 8 N 5.276450 5.258007 3.657841 2.862729 3.632671 9 N 2.609708 7.789476 4.735527 4.200209 4.262392 10 N 9.342449 14.868572 11.574907 11.708516 11.641093 11 C 7.215369 5.012143 4.713060 4.565296 5.118158 12 C 5.530739 5.215862 4.889894 2.988173 3.667623 13 C 4.218689 5.748778 2.999435 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576411 3.622363 2.367116 2.465593 2.542943 16 C 5.119122 2.351980 3.637064 2.781175 2.519790 17 C 6.431170 1.350537 4.098739 4.169207 3.855659 18 C 7.168283 2.377582 3.632310 5.061028 4.858207 19 C 6.802020 3.632200 2.374563 4.893068 4.872819 20 C 5.594579 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870021 2.862617 2.397746 2.691992 22 C 1.777442 6.772634 4.175252 2.859901 2.988417 23 C 1.683833 8.571395 6.592685 4.422656 4.384457 24 C 2.564040 8.717122 6.054799 4.890528 4.884568 25 C 3.991201 9.968065 7.059942 6.348487 6.317997 26 C 4.674466 11.079764 8.405857 7.290710 7.242017 27 C 6.054080 12.270799 9.423837 8.632571 8.573525 28 C 6.759226 12.458830 9.285380 9.123883 9.068803 29 C 6.316097 11.489264 8.091745 8.399321 8.358958 30 C 5.008490 10.212683 6.888410 7.015345 6.988887 31 C 8.183021 13.779556 10.530680 10.548736 10.486097 32 H 8.256152 5.244204 5.265462 5.581640 6.070506 33 H 4.972843 5.616554 5.501779 2.662111 3.334493 34 H 4.819912 2.565333 4.533023 2.427170 2.016591 35 H 8.182571 2.592578 4.546231 6.105171 5.843241 36 H 3.766336 6.151647 2.191722 3.379516 3.649100 37 H 2.418793 9.355885 7.662143 5.198876 5.118206 38 H 4.382108 11.126787 8.781953 7.130829 7.081432 39 H 6.740509 13.148458 10.446132 9.415913 9.348733 40 H 7.154251 11.831652 8.235416 9.035356 8.998325 41 H 4.965197 9.504791 5.958794 6.588735 6.579735 42 H 4.859607 6.199130 2.364750 3.300596 4.069578 43 H 3.848186 6.622588 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001383 0.000000 10 N 15.511365 14.280231 13.489333 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440889 12 C 1.320596 2.207588 1.346200 6.761835 14.289068 13 C 3.587487 2.428089 1.438859 4.646597 12.070256 14 C 4.254592 3.351843 2.457262 3.772911 11.363028 15 C 4.241192 3.171817 2.843957 4.690660 12.118745 16 C 4.074429 3.663094 3.397272 5.664529 13.038230 17 C 4.670948 4.212178 4.344139 6.741206 13.899058 18 C 5.385317 4.399591 4.830035 6.992099 13.898199 19 C 5.483443 3.973884 4.438609 6.252026 13.071119 20 C 4.930781 3.316384 3.464515 5.099059 12.193269 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822205 1.342843 8.896296 23 C 8.424664 7.918559 6.779415 2.307126 7.766808 24 C 8.821021 7.957015 6.966191 1.336998 6.853444 25 C 10.241983 9.258557 8.326810 2.434595 5.384498 26 C 11.233713 10.408792 9.392459 3.711213 4.830688 27 C 12.553999 11.630059 10.662286 4.853897 3.507131 28 C 12.962094 11.822108 10.976679 5.054584 2.592737 29 C 12.120975 10.829843 10.087464 4.215177 3.508672 30 C 10.751101 9.511911 8.738812 2.830728 4.830483 31 C 14.366026 13.171339 12.358258 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569696 14.007942 34 H 3.911527 4.066825 3.542023 5.856930 13.250411 35 H 6.165950 5.273989 5.823754 7.947860 14.638003 36 H 6.195501 4.693526 4.159618 2.551409 9.719322 37 H 9.157278 8.823810 7.629802 3.342820 7.697677 38 H 11.076581 10.458228 9.350649 4.067967 5.631108 39 H 13.351353 12.527879 11.509990 5.817585 3.488095 40 H 12.624160 11.187224 10.554131 4.857423 3.489979 41 H 10.159911 8.781004 8.117157 2.472201 5.650379 42 H 4.212740 2.498726 2.051553 4.722697 11.907014 43 H 4.005109 3.239831 2.080961 4.566220 11.814941 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960986 3.579837 2.535610 1.560245 0.000000 16 C 4.013504 3.662180 3.533698 2.555477 1.397065 17 C 4.390548 4.605592 4.663428 3.827008 2.396720 18 C 4.761486 5.381019 5.048975 4.357507 2.798297 19 C 4.685998 5.302508 4.400068 3.861028 2.428795 20 C 4.268592 4.461587 3.141486 2.585195 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448997 22 C 6.764371 5.482018 3.542688 2.560474 3.653138 23 C 8.770389 7.150635 5.577032 4.719065 5.889486 24 C 8.956236 7.575529 5.636083 4.780663 5.808678 25 C 10.314173 9.000899 6.955688 6.149850 7.087659 26 C 11.415721 9.958234 8.045520 7.277069 8.302391 27 C 12.680484 11.284345 9.287060 8.539455 9.501562 28 C 12.945926 11.731655 9.570382 8.826929 9.648365 29 C 11.993144 10.939205 8.681566 7.931277 8.632569 30 C 10.651937 9.568373 7.342897 6.557440 7.298008 31 C 14.317553 13.140282 10.943662 10.222018 11.003783 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303741 3.989263 34 H 4.211337 3.435761 3.764978 2.778445 2.177688 35 H 5.501710 6.310896 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918488 2.196932 2.685164 37 H 9.609192 7.878344 6.487347 5.668140 6.855678 38 H 11.384799 9.782758 8.063938 7.316710 8.441127 39 H 13.546062 12.064818 10.153334 9.425046 10.437797 40 H 12.389401 11.489459 9.157120 8.432594 9.002821 41 H 9.953252 9.035046 6.738596 5.952895 6.553480 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583847 4.728790 5.031522 4.312029 3.016895 22 C 4.563520 5.759162 6.183085 5.561978 4.329899 23 C 6.532630 7.765211 8.366758 7.891481 6.708671 24 C 6.645355 7.774575 8.149210 7.504389 6.357114 25 C 7.960379 9.010199 9.269811 8.557439 7.478632 26 C 9.098335 10.193301 10.544481 9.889948 8.792897 27 C 10.329601 11.367390 11.631223 10.928883 9.883252 28 C 10.555014 11.489466 11.587845 10.798029 9.837181 29 C 9.599426 10.461399 10.447342 9.597638 8.688156 30 C 8.265195 9.178126 9.229769 8.404190 7.432384 31 C 11.918698 12.809487 12.848680 12.035670 11.123539 32 H 4.659160 4.741320 4.938095 4.948023 4.800302 33 H 4.002664 5.102841 6.035949 6.007839 5.072521 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902515 4.897514 3.942806 2.710085 37 H 7.397392 8.639120 9.318696 8.910532 7.740289 38 H 9.147813 10.312179 10.796618 10.225750 9.084223 39 H 11.221530 12.288303 12.611018 11.944494 10.882662 40 H 10.007785 10.769270 10.618281 9.710078 8.896038 41 H 7.578997 8.414868 8.354993 7.468224 6.546259 42 H 4.047063 4.994047 5.080931 4.178180 2.941278 43 H 4.386285 5.611887 6.095584 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469206 0.000000 26 C 6.013712 4.724548 3.018584 2.505791 1.402002 27 C 7.213688 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213390 4.260744 2.791762 29 C 6.470848 5.549889 4.968607 3.755172 2.422225 30 C 5.104706 4.165474 3.793286 2.476326 1.402938 31 C 8.789197 7.742402 6.617698 5.690521 4.221561 32 H 6.510742 7.733024 9.800509 9.936064 11.271898 33 H 4.622915 5.257984 6.614570 7.217872 8.666193 34 H 3.902708 4.656424 6.332583 6.672201 8.049571 35 H 6.077918 7.198085 9.343193 9.096564 10.165075 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936778 38 H 6.192568 4.836536 2.714644 2.745043 2.168160 39 H 8.148256 6.872831 5.059929 4.653361 3.406648 40 H 6.957445 6.195827 5.915262 4.625243 3.407895 41 H 4.479322 3.779588 4.067185 2.667055 2.150912 42 H 2.683599 3.844379 6.017549 5.833353 7.025831 43 H 2.807433 3.484400 5.164178 5.366654 6.685880 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408199 13.654363 13.866625 12.866786 11.541263 33 H 9.510061 10.866213 11.430740 10.747981 9.376472 34 H 9.074777 10.360069 10.723331 9.879698 8.525959 35 H 11.443965 12.491049 12.393571 11.229026 10.059260 36 H 6.242344 7.315936 7.307140 6.222108 4.923271 37 H 2.882023 4.213714 5.257453 5.297926 4.309675 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194710 9.349930 9.488595 8.505614 7.222504 43 H 7.651118 8.912233 9.309123 8.541162 7.218687 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851206 4.165214 0.000000 34 H 12.113525 4.939437 3.522839 0.000000 35 H 13.616085 5.502499 6.990101 4.269261 0.000000 36 H 8.624484 6.675666 5.406545 4.531809 5.891790 37 H 6.588698 10.656707 7.236287 7.090055 10.282918 38 H 4.579055 12.411215 9.229418 8.998306 11.725308 39 H 2.671543 14.540994 11.581060 11.185411 13.476742 40 H 2.673430 13.209354 11.385283 10.387350 11.340355 41 H 4.595657 10.793695 8.953730 7.952948 9.163430 42 H 10.812325 4.593898 3.830999 4.508119 6.114609 43 H 10.685881 5.155808 2.775915 4.419638 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592395 2.217535 0.000000 39 H 8.315433 4.660000 2.455866 0.000000 40 H 6.552656 6.323137 4.965330 4.308358 0.000000 41 H 4.121779 4.793390 4.305537 4.963725 2.482534 42 H 2.687681 6.989091 8.339866 10.265486 8.872202 43 H 3.385754 5.985329 7.572217 9.711988 9.104278 41 42 43 41 H 0.000000 42 H 6.522634 0.000000 43 H 6.748186 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400620 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566952824 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119301236 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 419. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3078 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 419. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2804 93. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 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 -0.000000436 -0.000000090 -0.000000303 2 9 -0.000000081 0.000001191 -0.000000022 3 9 0.000000440 0.000000086 0.000000279 4 8 -0.000000349 0.000000178 -0.000000231 5 1 -0.000000369 0.000000350 -0.000000249 6 7 -0.000000300 0.000000214 -0.000000207 7 7 0.000000088 0.000000072 0.000000090 8 7 -0.000000101 -0.000000028 -0.000000070 9 7 0.000000007 -0.000000199 0.000000061 10 7 0.000000347 -0.000000812 0.000000229 11 6 -0.000000039 0.000000203 -0.000000042 12 6 -0.000000328 0.000000073 -0.000000198 13 6 -0.000000002 -0.000000127 -0.000000039 14 6 -0.000000082 0.000000009 -0.000000028 15 6 0.000000095 0.000000503 0.000000067 16 6 -0.000000058 0.000000629 -0.000000022 17 6 0.000000039 0.000000881 0.000000063 18 6 0.000000331 0.000000946 0.000000229 19 6 0.000000517 0.000000730 0.000000410 20 6 0.000000375 0.000000413 0.000000331 21 6 0.000000051 0.000000008 0.000000056 22 6 -0.000000044 -0.000000138 -0.000000111 23 6 -0.000000373 -0.000000240 -0.000000279 24 6 -0.000000111 -0.000000303 -0.000000082 25 6 -0.000000021 -0.000000402 -0.000000042 26 6 -0.000000185 -0.000000508 -0.000000171 27 6 -0.000000084 -0.000000644 -0.000000091 28 6 0.000000175 -0.000000618 0.000000084 29 6 0.000000334 -0.000000485 0.000000215 30 6 0.000000231 -0.000000401 0.000000169 31 6 0.000000279 -0.000000727 0.000000161 32 1 0.000000048 0.000000308 0.000000043 33 1 -0.000000501 0.000000015 -0.000000361 34 1 -0.000000271 0.000000678 -0.000000168 35 1 0.000000406 0.000001173 0.000000323 36 1 0.000000245 -0.000000030 0.000000172 37 1 -0.000000560 -0.000000305 -0.000000413 38 1 -0.000000388 -0.000000557 -0.000000294 39 1 -0.000000212 -0.000000740 -0.000000173 40 1 0.000000528 -0.000000466 0.000000370 41 1 0.000000349 -0.000000272 0.000000250 42 1 0.000000165 -0.000000226 0.000000116 43 1 -0.000000154 -0.000000341 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001191 RMS 0.000000357 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 0.000000016 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 26 46 DE= -1.23D-11 DEPred=-5.91D-12 R= 2.08D+00 Trust test= 2.08D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00305 0.00550 0.00678 0.01101 Eigenvalues --- 0.01285 0.01444 0.01562 0.01568 0.01796 Eigenvalues --- 0.01825 0.01844 0.01885 0.02016 0.02063 Eigenvalues --- 0.02086 0.02097 0.02124 0.02129 0.02166 Eigenvalues --- 0.02166 0.02182 0.02196 0.02201 0.02230 Eigenvalues --- 0.02281 0.02341 0.02429 0.02451 0.02474 Eigenvalues --- 0.02576 0.03914 0.04622 0.05399 0.05504 Eigenvalues --- 0.05686 0.06498 0.06584 0.07252 0.07379 Eigenvalues --- 0.07823 0.08446 0.09172 0.11781 0.12789 Eigenvalues --- 0.15115 0.15586 0.15854 0.15887 0.15972 Eigenvalues --- 0.16000 0.16002 0.16006 0.16028 0.16088 Eigenvalues --- 0.16140 0.16599 0.18815 0.21202 0.22013 Eigenvalues --- 0.22928 0.23062 0.23398 0.23722 0.23896 Eigenvalues --- 0.24075 0.24533 0.24734 0.24871 0.24973 Eigenvalues --- 0.25064 0.25555 0.25884 0.26095 0.26592 Eigenvalues --- 0.27052 0.29598 0.32582 0.33960 0.34374 Eigenvalues --- 0.34550 0.34910 0.35017 0.35281 0.35292 Eigenvalues --- 0.35312 0.35386 0.35423 0.35592 0.35757 Eigenvalues --- 0.35899 0.36104 0.36421 0.37359 0.40053 Eigenvalues --- 0.40975 0.41361 0.41448 0.41795 0.42360 Eigenvalues --- 0.43629 0.43803 0.44680 0.44903 0.45435 Eigenvalues --- 0.45813 0.46408 0.46607 0.46982 0.48340 Eigenvalues --- 0.48540 0.51427 0.52189 0.52429 0.53050 Eigenvalues --- 0.53585 0.54084 0.55233 0.56415 0.57500 Eigenvalues --- 0.59999 0.67309 1.26253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.46253055D-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: 0.68139 0.31861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 -0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 0.00000 0.00000 0.00000 3.18198 R3 2.55214 0.00000 0.00000 -0.00000 0.00000 2.55214 R4 2.60019 -0.00000 -0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 0.00000 -0.00000 0.00000 0.00000 1.82756 R6 2.66598 -0.00000 -0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 -0.00000 -0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 0.00000 0.00000 -0.00000 0.00000 2.49557 R9 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R11 2.54395 -0.00000 -0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 0.00000 0.00000 0.00000 0.00000 2.53760 R14 2.52656 -0.00000 -0.00000 -0.00000 -0.00000 2.52656 R15 2.19763 0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 0.00000 -0.00000 0.00000 2.04380 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92914 0.00000 -0.00000 0.00000 -0.00000 2.92914 R19 2.05534 0.00000 -0.00000 0.00000 0.00000 2.05534 R20 2.06438 -0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94844 0.00000 0.00000 0.00000 0.00000 2.94844 R22 2.79021 -0.00000 -0.00000 0.00000 -0.00000 2.79021 R23 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 -0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64146 0.00000 0.00000 0.00000 0.00000 2.64146 R28 2.61802 0.00000 0.00000 -0.00000 0.00000 2.61802 R29 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R30 2.58858 0.00000 0.00000 -0.00000 0.00000 2.58858 R31 2.60970 -0.00000 -0.00000 0.00000 -0.00000 2.60970 R32 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R33 2.65719 -0.00000 -0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 -0.00000 -0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 -0.00000 -0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 -0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R39 2.05011 -0.00000 0.00000 -0.00000 0.00000 2.05011 R40 2.64900 -0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.65066 -0.00000 -0.00000 0.00000 0.00000 2.65066 R43 2.70193 -0.00000 -0.00000 0.00000 0.00000 2.70193 R44 2.61847 -0.00000 -0.00000 0.00000 -0.00000 2.61847 R45 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R46 2.04960 -0.00000 0.00000 -0.00000 0.00000 2.04960 A1 1.55084 -0.00000 0.00000 -0.00000 0.00000 1.55084 A2 1.90292 -0.00000 0.00000 -0.00000 0.00000 1.90292 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78475 0.00000 -0.00000 0.00000 0.00000 1.78475 A5 1.91695 0.00000 0.00000 0.00000 0.00000 1.91695 A6 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 -0.00000 -0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 -0.00000 -0.00000 -0.00000 -0.00000 1.95546 A9 2.01093 -0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A11 2.12125 0.00000 -0.00000 -0.00000 -0.00000 2.12125 A12 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 -0.00000 -0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 0.00000 0.00000 0.00000 0.00000 2.13853 A15 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 0.00000 -0.00000 0.00000 0.00000 1.88106 A17 1.91698 0.00000 -0.00000 0.00000 -0.00000 1.91698 A18 1.92903 0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A20 1.91761 -0.00000 -0.00000 0.00000 0.00000 1.91761 A21 1.82799 0.00000 0.00000 0.00000 0.00000 1.82799 A22 1.95608 0.00000 0.00000 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2.08952 -0.00000 -0.00000 0.00000 0.00000 2.08952 A42 2.14477 0.00000 0.00000 -0.00000 -0.00000 2.14477 A43 2.22103 -0.00000 0.00000 -0.00000 -0.00000 2.22103 A44 2.04748 0.00000 -0.00000 0.00000 0.00000 2.04748 A45 2.01464 0.00000 0.00000 0.00000 0.00000 2.01464 A46 1.96832 -0.00000 0.00000 0.00000 0.00000 1.96832 A47 2.19500 -0.00000 0.00000 -0.00000 -0.00000 2.19500 A48 2.11840 0.00000 -0.00000 0.00000 0.00000 2.11840 A49 1.95202 0.00000 -0.00000 -0.00000 -0.00000 1.95202 A50 2.10121 -0.00000 0.00000 -0.00000 0.00000 2.10121 A51 2.22988 -0.00000 -0.00000 0.00000 -0.00000 2.22988 A52 1.99806 0.00000 0.00000 0.00000 0.00000 1.99806 A53 2.09934 0.00000 0.00000 -0.00000 0.00000 2.09934 A54 2.18572 -0.00000 -0.00000 -0.00000 -0.00000 2.18572 A55 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A56 2.07883 0.00000 0.00000 0.00000 0.00000 2.07883 A57 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A58 2.10367 0.00000 -0.00000 0.00000 -0.00000 2.10367 A59 2.10864 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -3.12102 D41 1.93259 0.00000 0.00000 -0.00000 0.00000 1.93259 D42 -1.10342 0.00000 0.00000 -0.00000 0.00000 -1.10342 D43 -2.24580 0.00000 0.00000 -0.00000 0.00000 -2.24580 D44 1.00138 0.00000 0.00000 -0.00000 0.00000 1.00138 D45 0.14492 0.00000 -0.00000 0.00000 -0.00000 0.14492 D46 -3.00558 0.00000 -0.00000 0.00000 0.00000 -3.00558 D47 -1.89534 0.00000 -0.00000 0.00000 -0.00000 -1.89534 D48 1.23735 0.00000 -0.00000 0.00000 0.00000 1.23735 D49 2.30363 0.00000 -0.00000 0.00000 -0.00000 2.30363 D50 -0.84687 0.00000 -0.00000 0.00000 0.00000 -0.84687 D51 -3.06592 0.00000 -0.00000 0.00000 -0.00000 -3.06592 D52 0.01342 0.00000 -0.00000 0.00000 -0.00000 0.01342 D53 -0.02616 0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05318 0.00000 0.00000 0.00000 0.00000 3.05318 D55 0.01758 0.00000 0.00000 0.00000 0.00000 0.01758 D56 3.10871 -0.00000 0.00000 -0.00000 -0.00000 3.10871 D57 -3.01955 0.00000 0.00000 0.00000 0.00000 -3.01955 D58 0.07158 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00095 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 -0.00000 -0.00000 0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 -0.00000 -0.00000 0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 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 0.000004 0.000004 NO Predicted change in Energy=-9.929500D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180819 5.337589 7.760669 2 9 0 -0.065336 7.398008 1.234124 3 9 0 2.941072 10.139646 4.857080 4 8 0 2.665818 5.910224 5.075261 5 1 0 1.717757 5.731089 5.009072 6 7 0 4.865929 6.190708 1.581528 7 7 0 4.824222 8.209452 2.603028 8 7 0 4.673128 7.214997 3.505711 9 7 0 1.850002 7.718108 8.777659 10 7 0 -0.031884 9.146392 15.999498 11 6 0 4.939197 7.543445 1.468841 12 6 0 4.689479 6.023400 2.879545 13 6 0 4.375559 7.505604 4.883141 14 6 0 2.865280 7.303770 5.167619 15 6 0 2.033320 8.086899 4.105115 16 6 0 1.298530 7.379782 3.150201 17 6 0 0.637451 8.089854 2.156832 18 6 0 0.641856 9.487208 2.121827 19 6 0 1.402795 10.181008 3.048616 20 6 0 2.095275 9.476727 3.997754 21 6 0 2.499608 7.834535 6.496029 22 6 0 2.164477 7.109590 7.622654 23 6 0 1.772726 5.494184 9.386778 24 6 0 1.638390 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203283 6.432859 12.198623 27 6 0 0.864336 6.900222 13.459522 28 6 0 0.600940 8.264505 13.644909 29 6 0 0.679946 9.154703 12.563803 30 6 0 1.019228 8.676854 11.308202 31 6 0 0.251993 8.750669 14.943450 32 1 0 5.089524 8.052582 0.526562 33 1 0 4.570685 5.088831 3.406839 34 1 0 1.273427 6.296777 3.125138 35 1 0 0.009659 9.985070 1.385605 36 1 0 2.496904 8.912403 6.617829 37 1 0 1.634141 4.615686 10.003560 38 1 0 1.414566 5.375954 12.075092 39 1 0 0.805609 6.217442 14.300479 40 1 0 0.474688 10.209450 12.714191 41 1 0 1.082934 9.354951 10.464115 42 1 0 4.665404 8.536168 5.075206 43 1 0 4.939804 6.833733 5.533991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203216 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817899 4.495361 4.577660 0.967104 0.000000 6 N 6.791127 5.088776 5.479820 4.138276 4.676569 7 N 6.468110 5.141995 3.514634 4.007131 4.645585 8 N 5.276451 5.258007 3.657840 2.862729 3.632671 9 N 2.609708 7.789474 4.735528 4.200209 4.262392 10 N 9.342449 14.868566 11.574908 11.708516 11.641091 11 C 7.215369 5.012144 4.713059 4.565296 5.118159 12 C 5.530739 5.215863 4.889893 2.988173 3.667624 13 C 4.218689 5.748778 2.999435 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576411 3.622363 2.367116 2.465593 2.542943 16 C 5.119121 2.351980 3.637064 2.781175 2.519790 17 C 6.431169 1.350537 4.098739 4.169207 3.855659 18 C 7.168283 2.377582 3.632310 5.061028 4.858207 19 C 6.802020 3.632200 2.374563 4.893068 4.872819 20 C 5.594578 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870020 2.862617 2.397746 2.691992 22 C 1.777442 6.772633 4.175253 2.859901 2.988416 23 C 1.683833 8.571393 6.592686 4.422656 4.384456 24 C 2.564040 8.717120 6.054799 4.890528 4.884567 25 C 3.991201 9.968062 7.059943 6.348487 6.317996 26 C 4.674466 11.079763 8.405857 7.290710 7.242017 27 C 6.054080 12.270797 9.423837 8.632571 8.573524 28 C 6.759226 12.458825 9.285381 9.123882 9.068801 29 C 6.316096 11.489258 8.091747 8.399321 8.358956 30 C 5.008490 10.212677 6.888412 7.015344 6.988885 31 C 8.183020 13.779550 10.530682 10.548736 10.486095 32 H 8.256152 5.244205 5.265460 5.581641 6.070506 33 H 4.972843 5.616554 5.501778 2.662111 3.334493 34 H 4.819911 2.565333 4.533023 2.427169 2.016590 35 H 8.182571 2.592578 4.546231 6.105171 5.843241 36 H 3.766336 6.151646 2.191722 3.379516 3.649100 37 H 2.418793 9.355883 7.662144 5.198876 5.118205 38 H 4.382108 11.126788 8.781952 7.130829 7.081433 39 H 6.740509 13.148457 10.446132 9.415913 9.348733 40 H 7.154250 11.831643 8.235418 9.035356 8.998322 41 H 4.965196 9.504782 5.958797 6.588735 6.579732 42 H 4.859607 6.199131 2.364750 3.300596 4.069578 43 H 3.848186 6.622589 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950665 6.871207 6.001384 0.000000 10 N 15.511367 14.280233 13.489335 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440890 12 C 1.320596 2.207588 1.346200 6.761835 14.289070 13 C 3.587487 2.428089 1.438859 4.646598 12.070259 14 C 4.254592 3.351842 2.457262 3.772911 11.363029 15 C 4.241192 3.171817 2.843957 4.690659 12.118744 16 C 4.074429 3.663094 3.397272 5.664528 13.038227 17 C 4.670948 4.212179 4.344139 6.741204 13.899054 18 C 5.385316 4.399591 4.830035 6.992098 13.898195 19 C 5.483442 3.973883 4.438608 6.252025 13.071117 20 C 4.930780 3.316384 3.464514 5.099058 12.193268 21 C 5.696838 4.549710 3.748336 2.375159 9.921963 22 C 6.681122 5.786241 4.822205 1.342843 8.896296 23 C 8.424665 7.918559 6.779416 2.307126 7.766808 24 C 8.821022 7.957015 6.966192 1.336998 6.853444 25 C 10.241984 9.258558 8.326811 2.434595 5.384498 26 C 11.233713 10.408791 9.392459 3.711213 4.830688 27 C 12.553999 11.630059 10.662286 4.853897 3.507131 28 C 12.962095 11.822110 10.976681 5.054584 2.592737 29 C 12.120976 10.829846 10.087467 4.215177 3.508672 30 C 10.751102 9.511914 8.738815 2.830729 4.830483 31 C 14.366028 13.171341 12.358260 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335146 33 H 2.152455 3.232440 2.130927 6.569697 14.007944 34 H 3.911528 4.066826 3.542023 5.856929 13.250407 35 H 6.165950 5.273989 5.823754 7.947859 14.637998 36 H 6.195501 4.693525 4.159618 2.551410 9.719323 37 H 9.157279 8.823811 7.629803 3.342820 7.697676 38 H 11.076580 10.458225 9.350648 4.067967 5.631108 39 H 13.351353 12.527878 11.509989 5.817585 3.488095 40 H 12.624162 11.187228 10.554135 4.857423 3.489979 41 H 10.159913 8.781008 8.117160 2.472202 5.650379 42 H 4.212740 2.498726 2.051553 4.722698 11.907017 43 H 4.005109 3.239831 2.080960 4.566221 11.814945 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579837 2.535610 1.560245 0.000000 16 C 4.013504 3.662180 3.533699 2.555477 1.397065 17 C 4.390548 4.605592 4.663429 3.827008 2.396720 18 C 4.761485 5.381018 5.048975 4.357507 2.798297 19 C 4.685997 5.302508 4.400068 3.861028 2.428795 20 C 4.268591 4.461587 3.141486 2.585195 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448996 22 C 6.764371 5.482018 3.542689 2.560474 3.653138 23 C 8.770390 7.150636 5.577033 4.719065 5.889486 24 C 8.956236 7.575530 5.636084 4.780663 5.808677 25 C 10.314174 9.000900 6.955689 6.149850 7.087658 26 C 11.415720 9.958234 8.045520 7.277069 8.302390 27 C 12.680484 11.284345 9.287061 8.539455 9.501561 28 C 12.945927 11.731656 9.570384 8.826929 9.648364 29 C 11.993146 10.939207 8.681569 7.931278 8.632568 30 C 10.651938 9.568375 7.342901 6.557440 7.298006 31 C 14.317554 13.140284 10.943665 10.222018 11.003782 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303741 3.989263 34 H 4.211338 3.435762 3.764978 2.778445 2.177688 35 H 5.501710 6.310896 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918488 2.196932 2.685163 37 H 9.609193 7.878345 6.487348 5.668140 6.855677 38 H 11.384797 9.782757 8.063936 7.316709 8.441127 39 H 13.546061 12.064818 10.153333 9.425046 10.437797 40 H 12.389404 11.489462 9.157125 8.432595 9.002819 41 H 9.953254 9.035049 6.738601 5.952896 6.553478 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583847 4.728790 5.031522 4.312029 3.016895 22 C 4.563519 5.759161 6.183084 5.561978 4.329899 23 C 6.532629 7.765209 8.366757 7.891481 6.708671 24 C 6.645354 7.774574 8.149208 7.504388 6.357113 25 C 7.960377 9.010196 9.269809 8.557438 7.478632 26 C 9.098334 10.193300 10.544480 9.889947 8.792897 27 C 10.329599 11.367388 11.631222 10.928882 9.883251 28 C 10.555011 11.489462 11.587842 10.798027 9.837180 29 C 9.599422 10.461393 10.447337 9.597635 8.688155 30 C 8.265191 9.178121 9.229765 8.404188 7.432383 31 C 11.918695 12.809483 12.848676 12.035668 11.123538 32 H 4.659161 4.741321 4.938094 4.948022 4.800301 33 H 4.002664 5.102841 6.035949 6.007838 5.072521 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976113 4.902515 4.897513 3.942806 2.710085 37 H 7.397391 8.639119 9.318694 8.910532 7.740288 38 H 9.147813 10.312180 10.796619 10.225750 9.084222 39 H 11.221529 12.288303 12.611017 11.944494 10.882662 40 H 10.007780 10.769263 10.618275 9.710074 8.896036 41 H 7.578992 8.414861 8.354987 7.468220 6.546258 42 H 4.047063 4.994048 5.080931 4.178180 2.941278 43 H 4.386286 5.611887 6.095584 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469205 0.000000 26 C 6.013712 4.724548 3.018584 2.505791 1.402002 27 C 7.213688 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213390 4.260744 2.791761 29 C 6.470849 5.549889 4.968607 3.755172 2.422225 30 C 5.104706 4.165474 3.793285 2.476326 1.402937 31 C 8.789197 7.742402 6.617697 5.690521 4.221561 32 H 6.510741 7.733024 9.800509 9.936064 11.271899 33 H 4.622915 5.257984 6.614571 7.217873 8.666195 34 H 3.902707 4.656423 6.332581 6.672199 8.049569 35 H 6.077918 7.198084 9.343192 9.096562 10.165073 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936777 38 H 6.192567 4.836535 2.714644 2.745042 2.168160 39 H 8.148255 6.872831 5.059929 4.653361 3.406648 40 H 6.957446 6.195827 5.915261 4.625243 3.407895 41 H 4.479323 3.779588 4.067185 2.667055 2.150912 42 H 2.683599 3.844380 6.017550 5.833354 7.025832 43 H 2.807433 3.484401 5.164179 5.366655 6.685882 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408198 13.654363 13.866626 12.866787 11.541264 33 H 9.510061 10.866214 11.430741 10.747983 9.376475 34 H 9.074776 10.360067 10.723328 9.879694 8.525955 35 H 11.443964 12.491047 12.393567 11.229021 10.059254 36 H 6.242343 7.315936 7.307140 6.222109 4.923272 37 H 2.882024 4.213714 5.257453 5.297925 4.309674 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194709 9.349930 9.488597 8.505618 7.222508 43 H 7.651118 8.912234 9.309127 8.541168 7.218692 31 32 33 34 35 31 C 0.000000 32 H 15.222867 0.000000 33 H 12.851207 4.165214 0.000000 34 H 12.113521 4.939437 3.522840 0.000000 35 H 13.616080 5.502499 6.990101 4.269262 0.000000 36 H 8.624485 6.675665 5.406545 4.531808 5.891789 37 H 6.588697 10.656707 7.236289 7.090054 10.282917 38 H 4.579055 12.411213 9.229417 8.998306 11.725309 39 H 2.671543 14.540993 11.581060 11.185410 13.476741 40 H 2.673430 13.209357 11.385286 10.387345 11.340347 41 H 4.595657 10.793697 8.953733 7.952943 9.163423 42 H 10.812328 4.593898 3.830999 4.508120 6.114609 43 H 10.685885 5.155808 2.775915 4.419639 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592393 2.217537 0.000000 39 H 8.315432 4.660001 2.455866 0.000000 40 H 6.552658 6.323136 4.965330 4.308358 0.000000 41 H 4.121781 4.793389 4.305537 4.963725 2.482534 42 H 2.687681 6.989092 8.339863 10.265485 8.872208 43 H 3.385755 5.985331 7.572215 9.711988 9.104285 41 42 43 41 H 0.000000 42 H 6.522641 0.000000 43 H 6.748193 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400620 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567441267 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119789645 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000004 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3262. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2909 1256. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3272 1777. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 2 cycles NFock= 2 Conv=0.76D-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 -0.000000459 -0.000000079 -0.000000157 2 9 -0.000000085 0.000001171 -0.000000051 3 9 0.000000357 0.000000059 0.000000252 4 8 -0.000000370 0.000000131 -0.000000232 5 1 -0.000000319 0.000000361 -0.000000252 6 7 -0.000000288 0.000000198 -0.000000219 7 7 0.000000083 0.000000054 0.000000123 8 7 -0.000000105 -0.000000055 -0.000000080 9 7 0.000000027 -0.000000334 0.000000118 10 7 0.000000360 -0.000000814 0.000000225 11 6 -0.000000036 0.000000204 -0.000000065 12 6 -0.000000333 0.000000122 -0.000000173 13 6 0.000000023 -0.000000132 -0.000000056 14 6 -0.000000138 0.000000046 0.000000043 15 6 0.000000141 0.000000451 0.000000145 16 6 -0.000000033 0.000000646 0.000000003 17 6 -0.000000033 0.000000721 -0.000000002 18 6 0.000000184 0.000000719 0.000000087 19 6 0.000000612 0.000001379 0.000000511 20 6 0.000000544 0.000000205 0.000000449 21 6 0.000000002 -0.000000020 0.000000159 22 6 -0.000000053 -0.000000071 -0.000000203 23 6 -0.000000362 -0.000000184 -0.000000401 24 6 -0.000000140 -0.000000243 -0.000000110 25 6 -0.000000014 -0.000000416 -0.000000076 26 6 -0.000000181 -0.000000484 -0.000000254 27 6 -0.000000074 -0.000000744 -0.000000106 28 6 0.000000189 -0.000000638 0.000000046 29 6 0.000000351 -0.000000421 0.000000125 30 6 0.000000256 -0.000000469 0.000000150 31 6 0.000000233 -0.000000676 0.000000298 32 1 0.000000051 0.000000308 0.000000041 33 1 -0.000000499 0.000000022 -0.000000365 34 1 -0.000000274 0.000000678 -0.000000179 35 1 0.000000393 0.000001209 0.000000282 36 1 0.000000255 -0.000000077 0.000000161 37 1 -0.000000531 -0.000000258 -0.000000444 38 1 -0.000000406 -0.000000536 -0.000000277 39 1 -0.000000226 -0.000000740 -0.000000157 40 1 0.000000540 -0.000000453 0.000000387 41 1 0.000000360 -0.000000272 0.000000273 42 1 0.000000164 -0.000000239 0.000000110 43 1 -0.000000165 -0.000000330 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001379 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000527 RMS 0.000000060 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 26 47 Trust test= 0.00D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00326 0.00549 0.00659 0.01090 Eigenvalues --- 0.01280 0.01449 0.01560 0.01594 0.01796 Eigenvalues --- 0.01822 0.01849 0.01880 0.02017 0.02062 Eigenvalues --- 0.02085 0.02097 0.02124 0.02129 0.02166 Eigenvalues --- 0.02168 0.02183 0.02196 0.02201 0.02249 Eigenvalues --- 0.02282 0.02340 0.02430 0.02451 0.02474 Eigenvalues --- 0.02577 0.03888 0.04623 0.05400 0.05518 Eigenvalues --- 0.05683 0.06504 0.06591 0.07243 0.07424 Eigenvalues --- 0.07858 0.08446 0.09189 0.11775 0.12791 Eigenvalues --- 0.15168 0.15589 0.15858 0.15895 0.15973 Eigenvalues --- 0.16000 0.16002 0.16007 0.16034 0.16093 Eigenvalues --- 0.16138 0.16651 0.18938 0.21149 0.22011 Eigenvalues --- 0.22957 0.23098 0.23424 0.23726 0.23853 Eigenvalues --- 0.24070 0.24547 0.24734 0.24887 0.24972 Eigenvalues --- 0.25066 0.25556 0.25886 0.26097 0.26607 Eigenvalues --- 0.27077 0.29616 0.32572 0.34013 0.34369 Eigenvalues --- 0.34571 0.34913 0.35042 0.35283 0.35291 Eigenvalues --- 0.35311 0.35386 0.35426 0.35592 0.35751 Eigenvalues --- 0.35923 0.36121 0.36449 0.37437 0.40058 Eigenvalues --- 0.41057 0.41309 0.41488 0.41755 0.42361 Eigenvalues --- 0.43591 0.43777 0.44658 0.44976 0.45440 Eigenvalues --- 0.45816 0.46355 0.46611 0.46968 0.48283 Eigenvalues --- 0.48745 0.51406 0.52207 0.52391 0.53087 Eigenvalues --- 0.53647 0.54131 0.55244 0.56416 0.57420 Eigenvalues --- 0.60008 0.67437 1.26214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.48087894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49678 0.50322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 -0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 0.00000 -0.00000 0.00000 0.00000 2.55214 R4 2.60019 -0.00000 0.00000 0.00000 0.00000 2.60019 R5 1.82756 -0.00000 -0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 -0.00000 0.00000 0.00000 0.00000 2.56889 R8 2.49557 0.00000 -0.00000 0.00000 0.00000 2.49557 R9 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 0.00000 -0.00000 0.00000 0.00000 2.49499 R11 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 -0.00000 -0.00000 0.00000 0.00000 2.53760 R14 2.52656 -0.00000 0.00000 -0.00000 -0.00000 2.52656 R15 2.19763 -0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 0.00000 0.00000 0.00000 0.00000 2.92914 R19 2.05534 -0.00000 -0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 -0.00000 -0.00000 -0.00000 2.06438 R21 2.94844 0.00000 -0.00000 -0.00000 -0.00000 2.94844 R22 2.79021 -0.00000 0.00000 0.00000 0.00000 2.79021 R23 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R24 2.63682 0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64146 0.00000 -0.00000 0.00000 0.00000 2.64146 R28 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R29 2.06107 0.00000 -0.00000 0.00000 0.00000 2.06107 R30 2.58858 0.00000 -0.00000 0.00000 0.00000 2.58858 R31 2.60970 -0.00000 0.00000 -0.00000 -0.00000 2.60970 R32 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65719 -0.00000 0.00000 0.00000 0.00000 2.65719 R34 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 -0.00000 0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 0.00000 0.00000 -0.00000 0.00000 2.62065 R39 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R40 2.64900 0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.65066 0.00000 -0.00000 0.00000 0.00000 2.65066 R43 2.70193 0.00000 -0.00000 0.00000 0.00000 2.70193 R44 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R46 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 -0.00000 -0.00000 -0.00000 -0.00000 1.55084 A2 1.90292 -0.00000 -0.00000 -0.00000 -0.00000 1.90292 A3 1.78723 -0.00000 -0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 0.00000 -0.00000 0.00000 0.00000 1.78475 A5 1.91695 0.00000 -0.00000 0.00000 0.00000 1.91695 A6 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 0.00000 0.00000 -0.00000 0.00000 2.24793 A8 1.95546 0.00000 0.00000 -0.00000 0.00000 1.95546 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 0.00000 -0.00000 0.00000 0.00000 2.15096 A11 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A12 1.92481 0.00000 0.00000 -0.00000 0.00000 1.92481 A13 2.21985 -0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 -0.00000 -0.00000 0.00000 0.00000 2.13853 A15 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A16 1.88106 -0.00000 -0.00000 0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 0.00000 0.00000 0.00000 1.91698 A18 1.92903 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A20 1.91761 0.00000 -0.00000 0.00000 0.00000 1.91761 A21 1.82799 0.00000 -0.00000 0.00000 0.00000 1.82799 A22 1.95608 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 2.10864 A60 2.07083 -0.00000 -0.00000 -0.00000 -0.00000 2.07083 A61 2.08767 -0.00000 0.00000 -0.00000 -0.00000 2.08767 A62 2.10128 0.00000 -0.00000 0.00000 0.00000 2.10128 A63 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A64 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A65 2.09081 0.00000 0.00000 -0.00000 0.00000 2.09081 A66 2.09202 0.00000 0.00000 -0.00000 0.00000 2.09202 A67 2.08673 -0.00000 0.00000 -0.00000 -0.00000 2.08673 A68 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A69 2.10268 0.00000 -0.00000 0.00000 0.00000 2.10268 A70 2.10482 0.00000 0.00000 0.00000 0.00000 2.10482 A71 2.07936 0.00000 -0.00000 0.00000 0.00000 2.07936 A72 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A73 3.14188 -0.00000 -0.00000 0.00000 -0.00000 3.14188 A74 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 D1 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D2 3.07558 -0.00000 -0.00000 -0.00000 -0.00000 3.07558 D3 0.00147 -0.00000 -0.00000 0.00000 0.00000 0.00147 D4 3.13060 0.00000 0.00000 0.00000 0.00000 3.13060 D5 -2.88269 -0.00000 0.00000 -0.00000 -0.00000 -2.88269 D6 -0.81807 -0.00000 0.00000 -0.00000 -0.00000 -0.81807 D7 1.29506 0.00000 0.00000 0.00000 0.00000 1.29506 D8 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D9 3.13563 0.00000 -0.00000 0.00000 -0.00000 3.13563 D10 -0.01073 -0.00000 -0.00000 0.00000 0.00000 -0.01073 D11 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D12 -0.01168 -0.00000 0.00000 0.00000 0.00000 -0.01168 D13 -3.03076 -0.00000 -0.00000 -0.00000 -0.00000 -3.03076 D14 0.00515 -0.00000 -0.00000 -0.00000 -0.00000 0.00515 D15 -3.12731 0.00000 0.00000 -0.00000 -0.00000 -3.12731 D16 0.01486 0.00000 0.00000 -0.00000 -0.00000 0.01486 D17 -3.12643 -0.00000 -0.00000 -0.00000 -0.00000 -3.12643 D18 3.02153 0.00000 0.00000 0.00000 0.00000 3.02153 D19 -0.11977 0.00000 0.00000 0.00000 0.00000 -0.11977 D20 1.75482 -0.00000 -0.00000 0.00000 0.00000 1.75482 D21 -0.35506 0.00000 -0.00000 0.00000 0.00000 -0.35506 D22 -2.44382 0.00000 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-3.12102 -0.00000 -0.00000 -0.00000 -0.00000 -3.12102 D41 1.93259 -0.00000 -0.00000 -0.00000 -0.00000 1.93259 D42 -1.10342 0.00000 -0.00000 -0.00000 -0.00000 -1.10342 D43 -2.24580 -0.00000 -0.00000 -0.00000 -0.00000 -2.24580 D44 1.00138 -0.00000 -0.00000 -0.00000 -0.00000 1.00138 D45 0.14492 -0.00000 0.00000 0.00000 0.00000 0.14492 D46 -3.00558 -0.00000 -0.00000 0.00000 0.00000 -3.00558 D47 -1.89534 -0.00000 0.00000 0.00000 0.00000 -1.89534 D48 1.23735 -0.00000 -0.00000 0.00000 0.00000 1.23735 D49 2.30363 0.00000 0.00000 0.00000 0.00000 2.30363 D50 -0.84687 -0.00000 -0.00000 0.00000 0.00000 -0.84687 D51 -3.06592 0.00000 0.00000 0.00000 0.00000 -3.06592 D52 0.01342 0.00000 0.00000 0.00000 0.00000 0.01342 D53 -0.02616 0.00000 -0.00000 -0.00000 -0.00000 -0.02616 D54 3.05318 -0.00000 -0.00000 0.00000 0.00000 3.05318 D55 0.01758 -0.00000 -0.00000 -0.00000 -0.00000 0.01758 D56 3.10871 -0.00000 0.00000 -0.00000 -0.00000 3.10871 D57 -3.01955 -0.00000 -0.00000 -0.00000 -0.00000 -3.01955 D58 0.07157 0.00000 0.00000 -0.00000 -0.00000 0.07157 D59 3.13624 -0.00000 -0.00000 -0.00000 -0.00000 3.13624 D60 -0.04810 0.00000 -0.00000 0.00000 0.00000 -0.04810 D61 0.05479 -0.00000 -0.00000 -0.00000 -0.00000 0.05479 D62 -3.12956 0.00000 -0.00000 0.00000 0.00000 -3.12956 D63 -3.10513 0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.07873 0.00000 -0.00000 -0.00000 -0.00000 0.07873 D65 0.07982 -0.00000 0.00000 -0.00000 -0.00000 0.07982 D66 -3.01951 -0.00000 -0.00000 -0.00000 -0.00000 -3.01951 D67 -0.03502 0.00000 -0.00000 0.00000 0.00000 -0.03502 D68 3.06224 0.00000 0.00000 0.00000 0.00000 3.06224 D69 3.04960 0.00000 0.00000 0.00000 0.00000 3.04960 D70 -0.04037 -0.00000 -0.00000 0.00000 -0.00000 -0.04037 D71 0.06220 -0.00000 -0.00000 -0.00000 -0.00000 0.06220 D72 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D73 -3.07063 -0.00000 0.00000 -0.00000 -0.00000 -3.07063 D74 0.00848 -0.00000 -0.00000 -0.00000 -0.00000 0.00848 D75 0.00556 0.00000 0.00000 0.00000 0.00000 0.00556 D76 3.13509 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0.00000 0.00000 0.00000 0.00000 -0.00806 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D98 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D101 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D102 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 -0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.877521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180817 5.337590 7.760668 2 9 0 -0.065328 7.398006 1.234115 3 9 0 2.941064 10.139647 4.857081 4 8 0 2.665814 5.910225 5.075261 5 1 0 1.717753 5.731090 5.009070 6 7 0 4.865933 6.190708 1.581533 7 7 0 4.824222 8.209453 2.603031 8 7 0 4.673127 7.214998 3.505714 9 7 0 1.849998 7.718108 8.777659 10 7 0 -0.031875 9.146390 15.999502 11 6 0 4.939200 7.543445 1.468845 12 6 0 4.689480 6.023400 2.879550 13 6 0 4.375555 7.505606 4.883144 14 6 0 2.865275 7.303771 5.167619 15 6 0 2.033317 8.086899 4.105112 16 6 0 1.298531 7.379781 3.150196 17 6 0 0.637455 8.089852 2.156825 18 6 0 0.641859 9.487207 2.121820 19 6 0 1.402794 10.181008 3.048611 20 6 0 2.095271 9.476727 3.997752 21 6 0 2.499601 7.834536 6.496029 22 6 0 2.164472 7.109591 7.622653 23 6 0 1.772725 5.494185 9.386778 24 6 0 1.638387 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203283 6.432858 12.198623 27 6 0 0.864337 6.900221 13.459523 28 6 0 0.600944 8.264504 13.644911 29 6 0 0.679951 9.154703 12.563805 30 6 0 1.019231 8.676854 11.308204 31 6 0 0.252000 8.750667 14.943453 32 1 0 5.089529 8.052581 0.526565 33 1 0 4.570686 5.088832 3.406845 34 1 0 1.273430 6.296776 3.125134 35 1 0 0.009664 9.985068 1.385595 36 1 0 2.496896 8.912404 6.617828 37 1 0 1.634143 4.615687 10.003559 38 1 0 1.414563 5.375953 12.075091 39 1 0 0.805610 6.217440 14.300479 40 1 0 0.474696 10.209450 12.714195 41 1 0 1.082937 9.354952 10.464118 42 1 0 4.665399 8.536171 5.075208 43 1 0 4.939799 6.833736 5.533995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203220 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817900 4.495362 4.577659 0.967104 0.000000 6 N 6.791124 5.088773 5.479822 4.138276 4.676569 7 N 6.468107 5.141992 3.514637 4.007131 4.645585 8 N 5.276448 5.258005 3.657842 2.862729 3.632671 9 N 2.609708 7.789480 4.735526 4.200209 4.262393 10 N 9.342448 14.868579 11.574907 11.708516 11.641094 11 C 7.215367 5.012141 4.713062 4.565296 5.118159 12 C 5.530736 5.215860 4.889895 2.988173 3.667624 13 C 4.218687 5.748777 2.999436 2.346352 3.198230 14 C 3.325395 4.906095 2.853834 1.410775 1.953271 15 C 4.576412 3.622363 2.367116 2.465593 2.542943 16 C 5.119124 2.351980 3.637064 2.781175 2.519791 17 C 6.431172 1.350537 4.098739 4.169207 3.855659 18 C 7.168286 2.377582 3.632310 5.061028 4.858207 19 C 6.802022 3.632201 2.374563 4.893069 4.872820 20 C 5.594579 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870022 2.862616 2.397746 2.691992 22 C 1.777442 6.772637 4.175252 2.859901 2.988417 23 C 1.683833 8.571400 6.592684 4.422655 4.384458 24 C 2.564040 8.717127 6.054798 4.890528 4.884569 25 C 3.991201 9.968071 7.059941 6.348487 6.317998 26 C 4.674465 11.079771 8.405855 7.290709 7.242018 27 C 6.054080 12.270806 9.423836 8.632570 8.573525 28 C 6.759226 12.458836 9.285380 9.123882 9.068803 29 C 6.316096 11.489270 8.091746 8.399321 8.358958 30 C 5.008490 10.212688 6.888410 7.015344 6.988887 31 C 8.183020 13.779563 10.530680 10.548736 10.486097 32 H 8.256151 5.244201 5.265464 5.581640 6.070506 33 H 4.972840 5.616553 5.501780 2.662111 3.334494 34 H 4.819914 2.565333 4.533023 2.427169 2.016592 35 H 8.182574 2.592578 4.546232 6.105171 5.843242 36 H 3.766336 6.151648 2.191721 3.379516 3.649099 37 H 2.418793 9.355889 7.662142 5.198875 5.118206 38 H 4.382107 11.126794 8.781951 7.130828 7.081433 39 H 6.740509 13.148466 10.446131 9.415912 9.348734 40 H 7.154251 11.831657 8.235417 9.035356 8.998325 41 H 4.965197 9.504794 5.958795 6.588735 6.579735 42 H 4.859605 6.199129 2.364750 3.300596 4.069578 43 H 3.848183 6.622588 3.922014 2.496862 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950663 6.871206 6.001382 0.000000 10 N 15.511364 14.280230 13.489331 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440888 12 C 1.320596 2.207588 1.346200 6.761833 14.289066 13 C 3.587487 2.428089 1.438859 4.646595 12.070254 14 C 4.254592 3.351843 2.457262 3.772910 11.363028 15 C 4.241192 3.171817 2.843956 4.690661 12.118748 16 C 4.074427 3.663092 3.397271 5.664532 13.038234 17 C 4.670947 4.212176 4.344137 6.741209 13.899064 18 C 5.385315 4.399589 4.830033 6.992103 13.898206 19 C 5.483444 3.973883 4.438608 6.252029 13.071124 20 C 4.930781 3.316385 3.464515 5.099060 12.193272 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681120 5.786240 4.822204 1.342843 8.896296 23 C 8.424661 7.918557 6.779413 2.307126 7.766808 24 C 8.821019 7.957013 6.966189 1.336998 6.853444 25 C 10.241981 9.258556 8.326808 2.434595 5.384498 26 C 11.233710 10.408789 9.392456 3.711213 4.830689 27 C 12.553996 11.630056 10.662283 4.853897 3.507131 28 C 12.962092 11.822107 10.976677 5.054584 2.592737 29 C 12.120974 10.829844 10.087464 4.215177 3.508672 30 C 10.751100 9.511912 8.738811 2.830728 4.830483 31 C 14.366025 13.171338 12.358257 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335145 33 H 2.152455 3.232440 2.130927 6.569694 14.007939 34 H 3.911525 4.066823 3.542021 5.856932 13.250414 35 H 6.165948 5.273987 5.823752 7.947865 14.638012 36 H 6.195501 4.693526 4.159618 2.551410 9.719323 37 H 9.157275 8.823808 7.629799 3.342820 7.697676 38 H 11.076576 10.458223 9.350644 4.067967 5.631108 39 H 13.351349 12.527876 11.509986 5.817585 3.488095 40 H 12.624160 11.187226 10.554132 4.857423 3.489979 41 H 10.159912 8.781006 8.117158 2.472202 5.650379 42 H 4.212740 2.498726 2.051553 4.722695 11.907012 43 H 4.005109 3.239831 2.080960 4.566217 11.814937 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579837 2.535609 1.560245 0.000000 16 C 4.013502 3.662179 3.533698 2.555476 1.397065 17 C 4.390546 4.605591 4.663427 3.827008 2.396720 18 C 4.761484 5.381017 5.048974 4.357506 2.798297 19 C 4.685998 5.302508 4.400068 3.861029 2.428796 20 C 4.268593 4.461588 3.141486 2.585195 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448997 22 C 6.764370 5.482016 3.542687 2.560473 3.653139 23 C 8.770387 7.150632 5.577030 4.719064 5.889488 24 C 8.956235 7.575527 5.636081 4.780663 5.808679 25 C 10.314172 9.000897 6.955686 6.149850 7.087661 26 C 11.415718 9.958230 8.045516 7.277068 8.302392 27 C 12.680481 11.284341 9.287057 8.539454 9.501564 28 C 12.945925 11.731652 9.570380 8.826929 9.648367 29 C 11.993144 10.939204 8.681565 7.931277 8.632571 30 C 10.651937 9.568372 7.342897 6.557440 7.298010 31 C 14.317552 13.140280 10.943660 10.222017 11.003786 32 H 1.081531 3.132754 4.448451 5.200712 4.706124 33 H 3.149090 1.079615 2.838720 3.303741 3.989263 34 H 4.211335 3.435759 3.764977 2.778444 2.177688 35 H 5.501707 6.310895 6.118953 5.444959 3.885099 36 H 5.860967 5.208502 2.918488 2.196932 2.685164 37 H 9.609189 7.878341 6.487344 5.668139 6.855679 38 H 11.384795 9.782753 8.063933 7.316708 8.441128 39 H 13.546059 12.064814 10.153329 9.425045 10.437799 40 H 12.389402 11.489459 9.157120 8.432595 9.002824 41 H 9.953254 9.035046 6.738597 5.952896 6.553482 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805007 2.398741 1.385397 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728791 5.031523 4.312030 3.016896 22 C 4.563522 5.759164 6.183088 5.561980 4.329900 23 C 6.532632 7.765214 8.366761 7.891484 6.708672 24 C 6.645358 7.774579 8.149214 7.504392 6.357115 25 C 7.960383 9.010203 9.269816 8.557443 7.478634 26 C 9.098338 10.193306 10.544486 9.889952 8.792899 27 C 10.329604 11.367396 11.631229 10.928888 9.883253 28 C 10.555018 11.489471 11.587851 10.798033 9.837183 29 C 9.599429 10.461403 10.447347 9.597642 8.688159 30 C 8.265198 9.178130 9.229774 8.404194 7.432387 31 C 11.918702 12.809493 12.848686 12.035675 11.123542 32 H 4.659159 4.741318 4.938093 4.948023 4.800303 33 H 4.002663 5.102840 6.035948 6.007839 5.072521 34 H 1.083585 2.134762 3.403582 3.887139 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942807 2.710085 37 H 7.397395 8.639124 9.318699 8.910535 7.740290 38 H 9.147817 10.312185 10.796624 10.225754 9.084224 39 H 11.221534 12.288310 12.611024 11.944499 10.882664 40 H 10.007788 10.769274 10.618286 9.710082 8.896041 41 H 7.579000 8.414871 8.354997 7.468227 6.546261 42 H 4.047062 4.994046 5.080930 4.178179 2.941278 43 H 4.386285 5.611887 6.095583 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789726 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469205 0.000000 26 C 6.013711 4.724547 3.018583 2.505791 1.402002 27 C 7.213688 5.983580 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213390 4.260744 2.791761 29 C 6.470848 5.549889 4.968607 3.755172 2.422225 30 C 5.104706 4.165474 3.793285 2.476326 1.402937 31 C 8.789197 7.742402 6.617698 5.690521 4.221561 32 H 6.510742 7.733023 9.800507 9.936063 11.271897 33 H 4.622915 5.257982 6.614567 7.217870 8.666191 34 H 3.902709 4.656426 6.332585 6.672204 8.049574 35 H 6.077920 7.198088 9.343198 9.096569 10.165082 36 H 1.084731 2.090530 4.458220 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936777 38 H 6.192567 4.836535 2.714643 2.745042 2.168160 39 H 8.148255 6.872831 5.059928 4.653361 3.406648 40 H 6.957446 6.195827 5.915261 4.625243 3.407895 41 H 4.479323 3.779588 4.067185 2.667055 2.150912 42 H 2.683598 3.844378 6.017547 5.833351 7.025829 43 H 2.807432 3.484398 5.164174 5.366650 6.685876 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408196 13.654361 13.866625 12.866786 11.541264 33 H 9.510056 10.866209 11.430737 10.747979 9.376471 34 H 9.074781 10.360073 10.723334 9.879701 8.525962 35 H 11.443972 12.491057 12.393578 11.229033 10.059266 36 H 6.242343 7.315936 7.307140 6.222109 4.923271 37 H 2.882023 4.213714 5.257453 5.297925 4.309674 38 H 1.084872 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194706 9.349927 9.488593 8.505613 7.222504 43 H 7.651112 8.912228 9.309120 8.541160 7.218686 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851203 4.165214 0.000000 34 H 12.113528 4.939435 3.522838 0.000000 35 H 13.616093 5.502496 6.990100 4.269262 0.000000 36 H 8.624485 6.675667 5.406544 4.531809 5.891791 37 H 6.588697 10.656704 7.236283 7.090058 10.282923 38 H 4.579055 12.411211 9.229412 8.998309 11.725315 39 H 2.671543 14.540991 11.581055 11.185415 13.476750 40 H 2.673430 13.209356 11.385282 10.387353 11.340361 41 H 4.595657 10.793697 8.953730 7.952950 9.163435 42 H 10.812324 4.593898 3.830999 4.508118 6.114607 43 H 10.685877 5.155808 2.775915 4.419638 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592394 2.217536 0.000000 39 H 8.315432 4.660000 2.455866 0.000000 40 H 6.552657 6.323137 4.965330 4.308358 0.000000 41 H 4.121780 4.793389 4.305537 4.963725 2.482534 42 H 2.687682 6.989088 8.339860 10.265481 8.872203 43 H 3.385754 5.985324 7.572210 9.711982 9.104277 41 42 43 41 H 0.000000 42 H 6.522636 0.000000 43 H 6.748187 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400623 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567341714 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119690063 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1701 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3264 2763. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 4 cycles NFock= 4 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 -0.000000413 -0.000000139 -0.000000364 2 9 -0.000000049 0.000001235 0.000000034 3 9 0.000000464 0.000000110 0.000000310 4 8 -0.000000310 0.000000146 -0.000000223 5 1 -0.000000390 0.000000342 -0.000000244 6 7 -0.000000301 0.000000209 -0.000000202 7 7 0.000000094 0.000000086 0.000000054 8 7 -0.000000089 -0.000000016 -0.000000057 9 7 0.000000052 -0.000000128 -0.000000048 10 7 0.000000348 -0.000000807 0.000000242 11 6 -0.000000048 0.000000208 -0.000000019 12 6 -0.000000323 0.000000049 -0.000000245 13 6 -0.000000043 -0.000000150 -0.000000028 14 6 -0.000000028 0.000000123 -0.000000067 15 6 0.000000032 0.000000421 0.000000010 16 6 -0.000000076 0.000000696 -0.000000032 17 6 0.000000085 0.000000985 0.000000070 18 6 0.000000390 0.000001024 0.000000348 19 6 0.000000409 0.000000390 0.000000284 20 6 0.000000347 0.000000527 0.000000261 21 6 0.000000059 -0.000000004 -0.000000020 22 6 -0.000000102 -0.000000096 -0.000000016 23 6 -0.000000391 -0.000000291 -0.000000237 24 6 -0.000000127 -0.000000331 -0.000000064 25 6 -0.000000029 -0.000000388 -0.000000023 26 6 -0.000000195 -0.000000549 -0.000000091 27 6 -0.000000109 -0.000000554 -0.000000060 28 6 0.000000156 -0.000000594 0.000000155 29 6 0.000000323 -0.000000533 0.000000298 30 6 0.000000222 -0.000000334 0.000000178 31 6 0.000000313 -0.000000785 0.000000012 32 1 0.000000048 0.000000306 0.000000046 33 1 -0.000000503 0.000000011 -0.000000352 34 1 -0.000000270 0.000000684 -0.000000169 35 1 0.000000440 0.000001145 0.000000366 36 1 0.000000248 -0.000000002 0.000000179 37 1 -0.000000562 -0.000000352 -0.000000379 38 1 -0.000000384 -0.000000574 -0.000000301 39 1 -0.000000211 -0.000000741 -0.000000195 40 1 0.000000538 -0.000000480 0.000000353 41 1 0.000000359 -0.000000272 0.000000231 42 1 0.000000171 -0.000000225 0.000000118 43 1 -0.000000145 -0.000000350 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001235 RMS 0.000000359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000029 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 26 48 DE= -1.27D-11 DEPred=-1.88D-12 R= 6.78D+00 Trust test= 6.78D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00314 0.00550 0.00671 0.01099 Eigenvalues --- 0.01285 0.01445 0.01565 0.01573 0.01796 Eigenvalues --- 0.01827 0.01851 0.01884 0.02017 0.02063 Eigenvalues --- 0.02086 0.02096 0.02124 0.02129 0.02166 Eigenvalues --- 0.02167 0.02183 0.02196 0.02201 0.02230 Eigenvalues --- 0.02285 0.02341 0.02429 0.02451 0.02474 Eigenvalues --- 0.02578 0.03913 0.04625 0.05402 0.05510 Eigenvalues --- 0.05686 0.06507 0.06579 0.07269 0.07389 Eigenvalues --- 0.07828 0.08446 0.09176 0.11773 0.12795 Eigenvalues --- 0.15146 0.15587 0.15860 0.15884 0.15972 Eigenvalues --- 0.16000 0.16002 0.16006 0.16029 0.16092 Eigenvalues --- 0.16142 0.16605 0.18869 0.21196 0.22012 Eigenvalues --- 0.22918 0.23061 0.23395 0.23727 0.23875 Eigenvalues --- 0.24072 0.24538 0.24739 0.24874 0.24979 Eigenvalues --- 0.25070 0.25562 0.25886 0.26097 0.26605 Eigenvalues --- 0.27054 0.29608 0.32558 0.33955 0.34374 Eigenvalues --- 0.34561 0.34911 0.35021 0.35280 0.35294 Eigenvalues --- 0.35313 0.35386 0.35425 0.35593 0.35766 Eigenvalues --- 0.35900 0.36106 0.36432 0.37435 0.40049 Eigenvalues --- 0.40977 0.41320 0.41449 0.41829 0.42359 Eigenvalues --- 0.43667 0.43795 0.44711 0.44910 0.45441 Eigenvalues --- 0.45835 0.46384 0.46607 0.46970 0.48341 Eigenvalues --- 0.48623 0.51409 0.52203 0.52441 0.53090 Eigenvalues --- 0.53605 0.54105 0.55162 0.56430 0.57511 Eigenvalues --- 0.59994 0.67331 1.26238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.77607691D-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: 0.64444 0.35556 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 3.35888 0.00000 0.00000 -0.00000 0.00000 3.35888 R2 3.18198 0.00000 0.00000 -0.00000 0.00000 3.18198 R3 2.55214 -0.00000 -0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 -0.00000 -0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 0.00000 0.00000 -0.00000 0.00000 1.82756 R6 2.66598 0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 0.00000 -0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 -0.00000 -0.00000 0.00000 0.00000 2.49557 R9 2.55400 0.00000 0.00000 -0.00000 0.00000 2.55400 R10 2.49499 -0.00000 -0.00000 0.00000 0.00000 2.49499 R11 2.54395 0.00000 0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.53760 0.00000 -0.00000 -0.00000 -0.00000 2.53760 R14 2.52656 0.00000 0.00000 0.00000 0.00000 2.52656 R15 2.19763 0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04380 -0.00000 -0.00000 0.00000 -0.00000 2.04380 R17 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R18 2.92914 -0.00000 -0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R21 2.94844 0.00000 0.00000 0.00000 0.00000 2.94844 R22 2.79021 0.00000 -0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 -0.00000 -0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62394 -0.00000 -0.00000 0.00000 -0.00000 2.62394 R26 2.04768 -0.00000 -0.00000 0.00000 0.00000 2.04768 R27 2.64146 -0.00000 -0.00000 0.00000 0.00000 2.64146 R28 2.61802 -0.00000 -0.00000 0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 -0.00000 0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 -0.00000 0.00000 -0.00000 2.58858 R31 2.60970 0.00000 0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R33 2.65719 0.00000 -0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04526 R35 2.77640 0.00000 0.00000 -0.00000 0.00000 2.77640 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65117 0.00000 0.00000 -0.00000 0.00000 2.65117 R38 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R39 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R40 2.64900 -0.00000 -0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R42 2.65066 -0.00000 -0.00000 -0.00000 -0.00000 2.65066 R43 2.70193 -0.00000 -0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.90292 -0.00000 0.00000 -0.00000 0.00000 1.90292 A3 1.78723 0.00000 0.00000 -0.00000 0.00000 1.78723 A4 1.78475 -0.00000 -0.00000 0.00000 0.00000 1.78475 A5 1.91695 -0.00000 -0.00000 0.00000 -0.00000 1.91695 A6 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 0.00000 -0.00000 0.00000 0.00000 2.24793 A8 1.95546 0.00000 -0.00000 0.00000 0.00000 1.95546 A9 2.01093 0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 -0.00000 -0.00000 0.00000 -0.00000 2.15096 A11 2.12125 -0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 -0.00000 -0.00000 0.00000 0.00000 1.92481 A13 2.21985 0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 0.00000 -0.00000 0.00000 0.00000 2.13853 A15 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 0.00000 0.00000 0.00000 0.00000 1.88106 A17 1.91698 0.00000 -0.00000 -0.00000 -0.00000 1.91698 A18 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89002 0.00000 -0.00000 0.00000 -0.00000 1.89002 A20 1.91761 -0.00000 -0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 -0.00000 -0.00000 0.00000 -0.00000 1.82799 A22 1.95608 0.00000 -0.00000 0.00000 0.00000 1.95608 A23 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A24 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A25 1.93866 0.00000 0.00000 0.00000 0.00000 1.93866 A26 1.87569 -0.00000 -0.00000 -0.00000 -0.00000 1.87569 A27 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A28 2.12782 -0.00000 -0.00000 -0.00000 -0.00000 2.12782 A29 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 A30 2.07210 -0.00000 0.00000 0.00000 0.00000 2.07210 A31 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A32 2.07548 0.00000 -0.00000 -0.00000 -0.00000 2.07548 A33 2.06526 0.00000 -0.00000 0.00000 0.00000 2.06526 A34 2.09052 -0.00000 -0.00000 0.00000 -0.00000 2.09052 A35 2.12661 0.00000 0.00000 -0.00000 -0.00000 2.12661 A36 2.07786 -0.00000 -0.00000 0.00000 -0.00000 2.07786 A37 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 A38 2.14282 0.00000 0.00000 -0.00000 0.00000 2.14282 A39 2.07568 0.00000 0.00000 -0.00000 0.00000 2.07568 A40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 A41 2.08952 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-3.12102 D41 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 D42 -1.10342 0.00000 0.00000 0.00000 0.00000 -1.10342 D43 -2.24580 0.00000 0.00000 0.00000 0.00000 -2.24580 D44 1.00138 0.00000 0.00000 0.00000 0.00000 1.00138 D45 0.14492 -0.00000 -0.00000 -0.00000 -0.00000 0.14492 D46 -3.00558 0.00000 -0.00000 -0.00000 -0.00000 -3.00558 D47 -1.89534 -0.00000 -0.00000 -0.00000 -0.00000 -1.89534 D48 1.23735 0.00000 -0.00000 -0.00000 -0.00000 1.23735 D49 2.30363 -0.00000 -0.00000 -0.00000 -0.00000 2.30363 D50 -0.84687 0.00000 -0.00000 -0.00000 -0.00000 -0.84687 D51 -3.06592 -0.00000 -0.00000 -0.00000 -0.00000 -3.06592 D52 0.01342 -0.00000 -0.00000 -0.00000 -0.00000 0.01342 D53 -0.02616 -0.00000 0.00000 -0.00000 -0.00000 -0.02616 D54 3.05318 0.00000 -0.00000 -0.00000 -0.00000 3.05318 D55 0.01758 0.00000 0.00000 0.00000 0.00000 0.01758 D56 3.10871 0.00000 0.00000 0.00000 0.00000 3.10871 D57 -3.01955 0.00000 0.00000 0.00000 0.00000 -3.01955 D58 0.07157 0.00000 0.00000 0.00000 0.00000 0.07158 D59 3.13624 0.00000 0.00000 0.00000 0.00000 3.13624 D60 -0.04810 0.00000 -0.00000 -0.00000 -0.00000 -0.04810 D61 0.05479 0.00000 0.00000 0.00000 0.00000 0.05479 D62 -3.12956 -0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D63 -3.10513 -0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07873 -0.00000 0.00000 0.00000 0.00000 0.07873 D65 0.07982 0.00000 0.00000 0.00000 0.00000 0.07982 D66 -3.01951 0.00000 0.00000 0.00000 0.00000 -3.01951 D67 -0.03502 -0.00000 -0.00000 -0.00000 -0.00000 -0.03502 D68 3.06224 -0.00000 -0.00000 -0.00000 -0.00000 3.06224 D69 3.04960 -0.00000 -0.00000 0.00000 -0.00000 3.04960 D70 -0.04037 0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.06220 0.00000 0.00000 0.00000 0.00000 0.06220 D72 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D73 -3.07063 0.00000 0.00000 0.00000 0.00000 -3.07063 D74 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D75 0.00556 -0.00000 -0.00000 -0.00000 -0.00000 0.00556 D76 3.13509 -0.00000 -0.00000 -0.00000 -0.00000 3.13509 D77 -3.12244 0.00000 0.00000 0.00000 0.00000 -3.12244 D78 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D79 -3.01343 0.00000 0.00000 -0.00000 0.00000 -3.01343 D80 0.12552 0.00000 0.00000 -0.00000 0.00000 0.12552 D81 0.14088 0.00000 0.00000 -0.00000 0.00000 0.14088 D82 -3.00336 0.00000 0.00000 0.00000 0.00000 -3.00335 D83 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D84 0.01126 0.00000 0.00000 0.00000 0.00000 0.01126 D85 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D86 -3.12769 0.00000 0.00000 -0.00000 0.00000 -3.12769 D87 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D88 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D89 -0.00331 -0.00000 -0.00000 -0.00000 -0.00000 -0.00331 D90 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D91 -0.00143 0.00000 -0.00000 0.00000 -0.00000 -0.00143 D92 -3.13951 0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D93 3.13002 0.00000 -0.00000 0.00000 -0.00000 3.13002 D94 -0.00806 0.00000 -0.00000 0.00000 -0.00000 -0.00806 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 -0.00000 -0.00000 -0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.841382D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180819 5.337589 7.760669 2 9 0 -0.065334 7.398007 1.234121 3 9 0 2.941069 10.139646 4.857080 4 8 0 2.665817 5.910224 5.075261 5 1 0 1.717756 5.731089 5.009071 6 7 0 4.865931 6.190708 1.581530 7 7 0 4.824222 8.209453 2.603029 8 7 0 4.673128 7.214997 3.505712 9 7 0 1.850001 7.718108 8.777659 10 7 0 -0.031881 9.146391 15.999500 11 6 0 4.939198 7.543445 1.468842 12 6 0 4.689480 6.023400 2.879547 13 6 0 4.375558 7.505605 4.883142 14 6 0 2.865278 7.303770 5.167619 15 6 0 2.033319 8.086899 4.105114 16 6 0 1.298530 7.379781 3.150199 17 6 0 0.637452 8.089853 2.156829 18 6 0 0.641857 9.487208 2.121825 19 6 0 1.402794 10.181008 3.048614 20 6 0 2.095273 9.476727 3.997753 21 6 0 2.499605 7.834536 6.496029 22 6 0 2.164475 7.109590 7.622653 23 6 0 1.772726 5.494184 9.386778 24 6 0 1.638389 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203282 6.432859 12.198623 27 6 0 0.864335 6.900222 13.459522 28 6 0 0.600941 8.264505 13.644909 29 6 0 0.679949 9.154703 12.563804 30 6 0 1.019230 8.676854 11.308203 31 6 0 0.251996 8.750668 14.943451 32 1 0 5.089526 8.052582 0.526563 33 1 0 4.570686 5.088832 3.406841 34 1 0 1.273428 6.296777 3.125137 35 1 0 0.009660 9.985069 1.385601 36 1 0 2.496901 8.912403 6.617829 37 1 0 1.634143 4.615686 10.003559 38 1 0 1.414563 5.375953 12.075092 39 1 0 0.805607 6.217441 14.300479 40 1 0 0.474693 10.209451 12.714193 41 1 0 1.082937 9.354952 10.464116 42 1 0 4.665402 8.536169 5.075207 43 1 0 4.939802 6.833735 5.533992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203218 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817899 4.495361 4.577660 0.967104 0.000000 6 N 6.791126 5.088775 5.479821 4.138276 4.676569 7 N 6.468109 5.141995 3.514635 4.007131 4.645585 8 N 5.276450 5.258007 3.657840 2.862729 3.632671 9 N 2.609708 7.789476 4.735527 4.200209 4.262392 10 N 9.342448 14.868570 11.574908 11.708516 11.641092 11 C 7.215368 5.012144 4.713060 4.565296 5.118159 12 C 5.530738 5.215862 4.889894 2.988173 3.667624 13 C 4.218688 5.748778 2.999435 2.346351 3.198230 14 C 3.325396 4.906095 2.853834 1.410775 1.953271 15 C 4.576411 3.622363 2.367115 2.465593 2.542943 16 C 5.119122 2.351980 3.637064 2.781175 2.519790 17 C 6.431170 1.350537 4.098739 4.169207 3.855659 18 C 7.168284 2.377582 3.632310 5.061028 4.858207 19 C 6.802021 3.632201 2.374563 4.893069 4.872820 20 C 5.594579 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870021 2.862617 2.397746 2.691992 22 C 1.777442 6.772635 4.175252 2.859901 2.988417 23 C 1.683833 8.571395 6.592685 4.422655 4.384457 24 C 2.564040 8.717122 6.054799 4.890528 4.884568 25 C 3.991201 9.968065 7.059942 6.348487 6.317997 26 C 4.674465 11.079765 8.405856 7.290709 7.242017 27 C 6.054080 12.270799 9.423837 8.632571 8.573524 28 C 6.759226 12.458829 9.285380 9.123882 9.068802 29 C 6.316096 11.489262 8.091746 8.399321 8.358957 30 C 5.008490 10.212681 6.888411 7.015344 6.988886 31 C 8.183020 13.779554 10.530681 10.548736 10.486096 32 H 8.256152 5.244204 5.265461 5.581641 6.070506 33 H 4.972842 5.616554 5.501779 2.662111 3.334494 34 H 4.819912 2.565333 4.533023 2.427169 2.016591 35 H 8.182572 2.592578 4.546231 6.105171 5.843241 36 H 3.766336 6.151646 2.191722 3.379516 3.649100 37 H 2.418793 9.355885 7.662143 5.198876 5.118205 38 H 4.382107 11.126789 8.781952 7.130828 7.081433 39 H 6.740509 13.148459 10.446132 9.415913 9.348733 40 H 7.154250 11.831648 8.235418 9.035356 8.998324 41 H 4.965196 9.504787 5.958796 6.588735 6.579733 42 H 4.859606 6.199130 2.364750 3.300596 4.069578 43 H 3.848185 6.622589 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001383 0.000000 10 N 15.511366 14.280232 13.489334 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440889 12 C 1.320596 2.207588 1.346200 6.761834 14.289068 13 C 3.587487 2.428089 1.438859 4.646597 12.070257 14 C 4.254592 3.351843 2.457262 3.772910 11.363028 15 C 4.241192 3.171817 2.843957 4.690660 12.118745 16 C 4.074429 3.663094 3.397272 5.664529 13.038229 17 C 4.670948 4.212178 4.344138 6.741206 13.899057 18 C 5.385316 4.399590 4.830034 6.992099 13.898199 19 C 5.483443 3.973883 4.438608 6.252026 13.071119 20 C 4.930781 3.316384 3.464514 5.099059 12.193270 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822205 1.342843 8.896296 23 C 8.424663 7.918558 6.779415 2.307126 7.766808 24 C 8.821021 7.957014 6.966191 1.336998 6.853444 25 C 10.241983 9.258557 8.326810 2.434595 5.384498 26 C 11.233712 10.408790 9.392458 3.711213 4.830688 27 C 12.553998 11.630058 10.662285 4.853897 3.507131 28 C 12.962094 11.822109 10.976679 5.054584 2.592737 29 C 12.120975 10.829845 10.087466 4.215177 3.508672 30 C 10.751102 9.511913 8.738813 2.830728 4.830483 31 C 14.366026 13.171339 12.358259 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335146 33 H 2.152455 3.232440 2.130927 6.569696 14.007942 34 H 3.911528 4.066825 3.542023 5.856930 13.250409 35 H 6.165949 5.273988 5.823753 7.947861 14.638003 36 H 6.195501 4.693526 4.159618 2.551410 9.719323 37 H 9.157277 8.823810 7.629802 3.342820 7.697676 38 H 11.076579 10.458225 9.350647 4.067967 5.631108 39 H 13.351352 12.527878 11.509988 5.817585 3.488095 40 H 12.624161 11.187227 10.554133 4.857423 3.489979 41 H 10.159912 8.781007 8.117159 2.472202 5.650379 42 H 4.212740 2.498726 2.051553 4.722697 11.907015 43 H 4.005109 3.239831 2.080960 4.566220 11.814942 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579837 2.535609 1.560245 0.000000 16 C 4.013504 3.662180 3.533698 2.555477 1.397065 17 C 4.390548 4.605592 4.663428 3.827008 2.396720 18 C 4.761485 5.381018 5.048975 4.357507 2.798297 19 C 4.685997 5.302508 4.400068 3.861029 2.428796 20 C 4.268592 4.461587 3.141486 2.585195 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448997 22 C 6.764371 5.482017 3.542688 2.560473 3.653138 23 C 8.770389 7.150635 5.577032 4.719065 5.889486 24 C 8.956236 7.575529 5.636083 4.780663 5.808678 25 C 10.314173 9.000899 6.955688 6.149850 7.087659 26 C 11.415720 9.958233 8.045519 7.277068 8.302391 27 C 12.680483 11.284344 9.287059 8.539454 9.501562 28 C 12.945926 11.731655 9.570383 8.826929 9.648365 29 C 11.993145 10.939206 8.681568 7.931277 8.632569 30 C 10.651938 9.568374 7.342899 6.557440 7.298007 31 C 14.317553 13.140283 10.943663 10.222017 11.003783 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303741 3.989263 34 H 4.211337 3.435761 3.764978 2.778445 2.177688 35 H 5.501709 6.310896 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918488 2.196932 2.685163 37 H 9.609191 7.878343 6.487346 5.668140 6.855678 38 H 11.384797 9.782756 8.063935 7.316709 8.441127 39 H 13.546061 12.064817 10.153332 9.425045 10.437797 40 H 12.389403 11.489461 9.157122 8.432595 9.002821 41 H 9.953254 9.035047 6.738599 5.952896 6.553480 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805007 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583847 4.728790 5.031522 4.312030 3.016896 22 C 4.563520 5.759162 6.183085 5.561978 4.329899 23 C 6.532630 7.765211 8.366758 7.891482 6.708671 24 C 6.645355 7.774575 8.149210 7.504390 6.357114 25 C 7.960379 9.010198 9.269811 8.557439 7.478632 26 C 9.098335 10.193302 10.544482 9.889949 8.792897 27 C 10.329601 11.367390 11.631224 10.928884 9.883252 28 C 10.555013 11.489465 11.587845 10.798029 9.837181 29 C 9.599424 10.461397 10.447341 9.597637 8.688157 30 C 8.265194 9.178124 9.229768 8.404190 7.432384 31 C 11.918697 12.809486 12.848680 12.035670 11.123539 32 H 4.659160 4.741320 4.938094 4.948023 4.800302 33 H 4.002664 5.102841 6.035949 6.007839 5.072521 34 H 1.083585 2.134762 3.403581 3.887139 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902515 4.897513 3.942806 2.710085 37 H 7.397392 8.639120 9.318696 8.910533 7.740289 38 H 9.147814 10.312181 10.796620 10.225751 9.084223 39 H 11.221531 12.288304 12.611019 11.944495 10.882663 40 H 10.007783 10.769267 10.618279 9.710077 8.896038 41 H 7.578995 8.414865 8.354991 7.468223 6.546259 42 H 4.047063 4.994047 5.080931 4.178180 2.941278 43 H 4.386285 5.611887 6.095583 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789726 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469205 0.000000 26 C 6.013711 4.724548 3.018583 2.505791 1.402002 27 C 7.213688 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213390 4.260744 2.791761 29 C 6.470849 5.549889 4.968607 3.755172 2.422225 30 C 5.104706 4.165474 3.793285 2.476326 1.402937 31 C 8.789197 7.742402 6.617697 5.690521 4.221561 32 H 6.510742 7.733024 9.800508 9.936064 11.271898 33 H 4.622915 5.257983 6.614570 7.217872 8.666193 34 H 3.902708 4.656424 6.332582 6.672201 8.049571 35 H 6.077919 7.198085 9.343194 9.096565 10.165075 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936777 38 H 6.192567 4.836535 2.714644 2.745042 2.168160 39 H 8.148255 6.872831 5.059928 4.653361 3.406648 40 H 6.957446 6.195827 5.915261 4.625243 3.407895 41 H 4.479323 3.779588 4.067185 2.667055 2.150912 42 H 2.683598 3.844379 6.017549 5.833353 7.025831 43 H 2.807433 3.484400 5.164177 5.366653 6.685880 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408197 13.654362 13.866626 12.866787 11.541264 33 H 9.510060 10.866212 11.430739 10.747981 9.376473 34 H 9.074777 10.360069 10.723330 9.879696 8.525957 35 H 11.443966 12.491050 12.393570 11.229025 10.059258 36 H 6.242343 7.315936 7.307140 6.222109 4.923272 37 H 2.882023 4.213714 5.257453 5.297925 4.309674 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194708 9.349929 9.488595 8.505616 7.222506 43 H 7.651116 8.912232 9.309124 8.541165 7.218690 31 32 33 34 35 31 C 0.000000 32 H 15.222867 0.000000 33 H 12.851206 4.165214 0.000000 34 H 12.113523 4.939437 3.522839 0.000000 35 H 13.616084 5.502498 6.990101 4.269262 0.000000 36 H 8.624485 6.675666 5.406545 4.531808 5.891789 37 H 6.588697 10.656706 7.236287 7.090055 10.282919 38 H 4.579055 12.411213 9.229416 8.998307 11.725310 39 H 2.671543 14.540992 11.581059 11.185411 13.476744 40 H 2.673430 13.209356 11.385284 10.387348 11.340353 41 H 4.595656 10.793697 8.953731 7.952946 9.163428 42 H 10.812326 4.593898 3.830999 4.508119 6.114608 43 H 10.685882 5.155808 2.775915 4.419639 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592394 2.217536 0.000000 39 H 8.315432 4.660000 2.455866 0.000000 40 H 6.552657 6.323137 4.965330 4.308358 0.000000 41 H 4.121780 4.793389 4.305537 4.963725 2.482534 42 H 2.687681 6.989090 8.339863 10.265484 8.872205 43 H 3.385754 5.985328 7.572214 9.711986 9.104282 41 42 43 41 H 0.000000 42 H 6.522638 0.000000 43 H 6.748190 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400621 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567471945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119820323 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2148 450. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2376 1514. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 2 cycles NFock= 2 Conv=0.99D-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 -0.000000459 -0.000000084 -0.000000171 2 9 -0.000000068 0.000001176 -0.000000043 3 9 0.000000435 0.000000134 0.000000342 4 8 -0.000000378 0.000000138 -0.000000231 5 1 -0.000000329 0.000000343 -0.000000261 6 7 -0.000000289 0.000000208 -0.000000199 7 7 0.000000091 0.000000070 0.000000084 8 7 -0.000000113 -0.000000038 -0.000000057 9 7 0.000000050 -0.000000341 -0.000000025 10 7 0.000000351 -0.000000797 0.000000278 11 6 -0.000000030 0.000000194 -0.000000047 12 6 -0.000000328 0.000000087 -0.000000220 13 6 -0.000000005 -0.000000132 -0.000000028 14 6 -0.000000140 0.000000144 0.000000098 15 6 0.000000139 0.000000288 0.000000137 16 6 -0.000000028 0.000000693 0.000000003 17 6 -0.000000015 0.000000790 0.000000034 18 6 0.000000179 0.000000608 0.000000076 19 6 0.000000529 0.000001535 0.000000385 20 6 0.000000500 0.000000073 0.000000447 21 6 -0.000000008 -0.000000069 0.000000170 22 6 -0.000000057 0.000000014 -0.000000139 23 6 -0.000000350 -0.000000266 -0.000000424 24 6 -0.000000111 -0.000000184 -0.000000185 25 6 -0.000000022 -0.000000410 -0.000000056 26 6 -0.000000194 -0.000000548 -0.000000118 27 6 -0.000000123 -0.000000477 -0.000000043 28 6 0.000000145 -0.000000577 0.000000216 29 6 0.000000326 -0.000000582 0.000000344 30 6 0.000000219 -0.000000341 0.000000187 31 6 0.000000349 -0.000000838 -0.000000139 32 1 0.000000053 0.000000308 0.000000046 33 1 -0.000000501 0.000000020 -0.000000359 34 1 -0.000000271 0.000000690 -0.000000174 35 1 0.000000419 0.000001207 0.000000301 36 1 0.000000254 -0.000000103 0.000000157 37 1 -0.000000538 -0.000000284 -0.000000417 38 1 -0.000000389 -0.000000560 -0.000000300 39 1 -0.000000206 -0.000000743 -0.000000213 40 1 0.000000546 -0.000000487 0.000000341 41 1 0.000000359 -0.000000281 0.000000241 42 1 0.000000172 -0.000000247 0.000000102 43 1 -0.000000161 -0.000000331 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001535 RMS 0.000000372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000069 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 26 49 Trust test= 0.00D+00 RLast= 5.76D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00330 0.00549 0.00670 0.01081 Eigenvalues --- 0.01276 0.01447 0.01548 0.01596 0.01796 Eigenvalues --- 0.01809 0.01840 0.01890 0.02017 0.02063 Eigenvalues --- 0.02084 0.02100 0.02125 0.02129 0.02166 Eigenvalues --- 0.02168 0.02181 0.02196 0.02201 0.02240 Eigenvalues --- 0.02280 0.02340 0.02430 0.02451 0.02475 Eigenvalues --- 0.02579 0.03879 0.04625 0.05404 0.05511 Eigenvalues --- 0.05686 0.06512 0.06597 0.07247 0.07425 Eigenvalues --- 0.07847 0.08446 0.09188 0.11800 0.12779 Eigenvalues --- 0.15158 0.15575 0.15857 0.15896 0.15974 Eigenvalues --- 0.16000 0.16003 0.16006 0.16033 0.16090 Eigenvalues --- 0.16138 0.16642 0.18884 0.21128 0.22011 Eigenvalues --- 0.22951 0.23105 0.23432 0.23727 0.23849 Eigenvalues --- 0.24071 0.24532 0.24740 0.24894 0.24976 Eigenvalues --- 0.25064 0.25566 0.25887 0.26096 0.26618 Eigenvalues --- 0.27051 0.29626 0.32556 0.34024 0.34364 Eigenvalues --- 0.34560 0.34913 0.35053 0.35285 0.35294 Eigenvalues --- 0.35312 0.35386 0.35432 0.35592 0.35747 Eigenvalues --- 0.35915 0.36106 0.36432 0.37407 0.40037 Eigenvalues --- 0.40896 0.41335 0.41427 0.41807 0.42359 Eigenvalues --- 0.43576 0.43798 0.44659 0.45020 0.45445 Eigenvalues --- 0.45843 0.46326 0.46610 0.46978 0.48255 Eigenvalues --- 0.48816 0.51406 0.52212 0.52414 0.53076 Eigenvalues --- 0.53654 0.54192 0.55273 0.56454 0.57436 Eigenvalues --- 0.60003 0.67372 1.26198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.96542054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.52915598D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 0.00000 0.00000 0.00000 3.35888 R2 3.18198 -0.00000 0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 0.00000 0.00000 0.00000 0.00000 2.55215 R4 2.60019 -0.00000 0.00000 0.00000 0.00000 2.60019 R5 1.82756 -0.00000 0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 0.00000 0.00000 0.00000 0.00000 2.66598 R7 2.56889 -0.00000 0.00000 0.00000 0.00000 2.56889 R8 2.49557 -0.00000 0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R11 2.54395 -0.00000 0.00000 0.00000 0.00000 2.54395 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 -0.00000 0.00000 0.00000 0.00000 2.53761 R14 2.52656 -0.00000 0.00000 -0.00000 -0.00000 2.52656 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 0.00000 0.00000 0.00000 0.00000 2.92914 R19 2.05534 -0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R21 2.94844 -0.00000 0.00000 -0.00000 -0.00000 2.94843 R22 2.79021 -0.00000 0.00000 0.00000 0.00000 2.79021 R23 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 0.00000 0.00000 0.00000 0.00000 2.62394 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64146 0.00000 0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R29 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R30 2.58858 0.00000 0.00000 0.00000 0.00000 2.58858 R31 2.60970 -0.00000 0.00000 -0.00000 -0.00000 2.60970 R32 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65719 -0.00000 0.00000 0.00000 0.00000 2.65719 R34 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 -0.00000 0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R42 2.65066 -0.00000 0.00000 -0.00000 -0.00000 2.65066 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90292 0.00000 0.00000 -0.00000 -0.00000 1.90291 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78475 0.00000 0.00000 0.00000 0.00000 1.78475 A5 1.91695 -0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A7 2.24793 0.00000 0.00000 0.00000 0.00000 2.24793 A8 1.95546 -0.00000 0.00000 -0.00000 -0.00000 1.95546 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A11 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A12 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 -0.00000 0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A16 1.88106 -0.00000 0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 0.00000 0.00000 0.00000 1.91698 A18 1.92903 0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A20 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A21 1.82799 0.00000 0.00000 -0.00000 -0.00000 1.82799 A22 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A23 1.95948 0.00000 0.00000 -0.00000 -0.00000 1.95947 A24 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A25 1.93866 -0.00000 0.00000 -0.00000 -0.00000 1.93865 A26 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A27 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12782 -0.00000 0.00000 0.00000 0.00000 2.12782 A29 2.06565 0.00000 0.00000 -0.00000 -0.00000 2.06565 A30 2.07210 0.00000 0.00000 -0.00000 -0.00000 2.07210 A31 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A32 2.07548 -0.00000 0.00000 0.00000 0.00000 2.07549 A33 2.06526 -0.00000 0.00000 -0.00000 -0.00000 2.06526 A34 2.09052 0.00000 0.00000 -0.00000 -0.00000 2.09052 A35 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A36 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A37 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 A38 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A39 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 A41 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A42 2.14477 0.00000 0.00000 0.00000 0.00000 2.14477 A43 2.22103 -0.00000 0.00000 -0.00000 -0.00000 2.22103 A44 2.04748 -0.00000 0.00000 0.00000 0.00000 2.04748 A45 2.01464 0.00000 0.00000 0.00000 0.00000 2.01464 A46 1.96832 0.00000 0.00000 0.00000 0.00000 1.96832 A47 2.19500 -0.00000 0.00000 0.00000 0.00000 2.19500 A48 2.11840 -0.00000 0.00000 -0.00000 -0.00000 2.11840 A49 1.95202 0.00000 0.00000 0.00000 0.00000 1.95202 A50 2.10121 -0.00000 0.00000 0.00000 0.00000 2.10121 A51 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 A52 1.99806 -0.00000 0.00000 0.00000 0.00000 1.99806 A53 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A54 2.18572 -0.00000 0.00000 -0.00000 -0.00000 2.18572 A55 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A56 2.07883 0.00000 0.00000 0.00000 0.00000 2.07883 A57 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A58 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A59 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A60 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 A61 2.08767 0.00000 0.00000 -0.00000 -0.00000 2.08767 A62 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A63 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A64 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A65 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A66 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A67 2.08673 0.00000 0.00000 0.00000 0.00000 2.08673 A68 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A69 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A70 2.10482 -0.00000 0.00000 -0.00000 -0.00000 2.10482 A71 2.07936 0.00000 0.00000 -0.00000 -0.00000 2.07936 A72 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D2 3.07558 -0.00000 0.00000 -0.00000 -0.00000 3.07558 D3 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D4 3.13060 0.00000 0.00000 -0.00000 -0.00000 3.13060 D5 -2.88269 0.00000 0.00000 -0.00000 -0.00000 -2.88270 D6 -0.81807 -0.00000 0.00000 -0.00001 -0.00001 -0.81807 D7 1.29506 0.00000 0.00000 0.00000 0.00000 1.29506 D8 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D9 3.13563 -0.00000 0.00000 -0.00000 -0.00000 3.13563 D10 -0.01073 -0.00000 0.00000 0.00000 0.00000 -0.01073 D11 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D12 -0.01168 -0.00000 0.00000 0.00000 0.00000 -0.01168 D13 -3.03076 -0.00000 0.00000 -0.00000 -0.00000 -3.03076 D14 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12731 0.00000 0.00000 -0.00000 -0.00000 -3.12731 D16 0.01486 0.00000 0.00000 -0.00000 -0.00000 0.01486 D17 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D18 3.02153 0.00000 0.00000 0.00000 0.00000 3.02153 D19 -0.11977 0.00000 0.00000 0.00000 0.00000 -0.11977 D20 1.75482 0.00000 0.00000 0.00000 0.00000 1.75482 D21 -0.35506 -0.00000 0.00000 0.00000 0.00000 -0.35506 D22 -2.44382 0.00000 0.00000 0.00000 0.00000 -2.44382 D23 -1.23872 0.00000 0.00000 0.00000 0.00000 -1.23872 D24 2.93458 -0.00000 0.00000 0.00000 0.00000 2.93458 D25 0.84582 0.00000 0.00000 0.00000 0.00000 0.84582 D26 0.01281 0.00000 0.00000 0.00000 0.00000 0.01281 D27 -3.07380 0.00000 0.00000 0.00000 0.00000 -3.07380 D28 -0.01189 -0.00000 0.00000 -0.00000 -0.00000 -0.01189 D29 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D30 1.20705 -0.00000 0.00000 -0.00000 -0.00000 1.20705 D31 -0.89110 0.00000 0.00000 -0.00000 -0.00000 -0.89110 D32 -2.95694 -0.00000 0.00000 -0.00000 -0.00000 -2.95694 D33 -2.99504 -0.00000 0.00000 -0.00000 -0.00000 -2.99504 D34 1.19000 0.00000 0.00000 -0.00000 -0.00000 1.19000 D35 -0.87585 -0.00000 0.00000 -0.00000 -0.00000 -0.87585 D36 -0.89370 -0.00000 0.00000 -0.00000 -0.00000 -0.89370 D37 -2.99185 0.00000 0.00000 -0.00000 -0.00000 -2.99185 D38 1.22549 -0.00000 0.00000 -0.00000 -0.00000 1.22549 D39 -0.08501 -0.00000 0.00000 -0.00001 -0.00001 -0.08502 D40 -3.12102 0.00000 0.00000 -0.00000 -0.00000 -3.12102 D41 1.93259 -0.00000 0.00000 -0.00001 -0.00001 1.93258 D42 -1.10342 -0.00000 0.00000 -0.00000 -0.00000 -1.10342 D43 -2.24580 -0.00000 0.00000 -0.00001 -0.00001 -2.24581 D44 1.00138 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0.00000 -3.12956 D63 -3.10513 0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.07873 0.00000 0.00000 -0.00000 -0.00000 0.07872 D65 0.07982 -0.00000 0.00000 -0.00000 -0.00000 0.07982 D66 -3.01951 -0.00000 0.00000 -0.00000 -0.00000 -3.01951 D67 -0.03502 0.00000 0.00000 0.00000 0.00000 -0.03502 D68 3.06224 0.00000 0.00000 0.00000 0.00000 3.06224 D69 3.04960 0.00000 0.00000 0.00000 0.00000 3.04961 D70 -0.04037 -0.00000 0.00000 0.00000 0.00000 -0.04037 D71 0.06220 -0.00000 0.00000 -0.00001 -0.00001 0.06219 D72 3.14131 -0.00000 0.00000 -0.00001 -0.00001 3.14130 D73 -3.07063 0.00000 0.00000 -0.00000 -0.00000 -3.07063 D74 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D75 0.00556 0.00000 0.00000 0.00000 0.00000 0.00557 D76 3.13509 0.00000 0.00000 0.00000 0.00000 3.13509 D77 -3.12244 -0.00000 0.00000 0.00000 0.00000 -3.12243 D78 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D79 -3.01343 0.00000 0.00000 0.00002 0.00002 -3.01341 D80 0.12552 0.00000 0.00000 0.00002 0.00002 0.12554 D81 0.14088 0.00000 0.00000 0.00002 0.00002 0.14090 D82 -3.00335 -0.00000 0.00000 0.00002 0.00002 -3.00333 D83 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D84 0.01126 -0.00000 0.00000 0.00000 0.00000 0.01126 D85 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D86 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D87 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D88 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D89 -0.00331 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D90 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D91 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.13002 -0.00000 0.00000 -0.00000 -0.00000 3.13001 D94 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D95 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13715 -0.00000 0.00000 -0.00000 -0.00000 3.13715 D98 -0.00278 0.00000 0.00000 -0.00000 -0.00000 -0.00278 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D101 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D102 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.828575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180799 5.337593 7.760665 2 9 0 -0.065297 7.398014 1.234076 3 9 0 2.941048 10.139650 4.857086 4 8 0 2.665790 5.910229 5.075259 5 1 0 1.717728 5.731097 5.009064 6 7 0 4.865940 6.190698 1.581550 7 7 0 4.824228 8.209445 2.603044 8 7 0 4.673121 7.214992 3.505728 9 7 0 1.849980 7.718110 8.777658 10 7 0 -0.031843 9.146381 15.999516 11 6 0 4.939213 7.543435 1.468860 12 6 0 4.689474 6.023394 2.879566 13 6 0 4.375538 7.505604 4.883154 14 6 0 2.865254 7.303774 5.167618 15 6 0 2.033310 8.086904 4.105103 16 6 0 1.298536 7.379787 3.150176 17 6 0 0.637474 8.089860 2.156797 18 6 0 0.641881 9.487214 2.121792 19 6 0 1.402804 10.181016 3.048593 20 6 0 2.095267 9.476732 3.997743 21 6 0 2.499576 7.834540 6.496026 22 6 0 2.164450 7.109594 7.622651 23 6 0 1.772716 5.494187 9.386777 24 6 0 1.638378 6.841805 9.765017 25 6 0 1.282457 7.313119 11.110286 26 6 0 1.203317 6.432861 12.198630 27 6 0 0.864380 6.900221 13.459534 28 6 0 0.600960 8.264500 13.644919 29 6 0 0.679931 9.154696 12.563809 30 6 0 1.019203 8.676849 11.308205 31 6 0 0.252025 8.750660 14.943464 32 1 0 5.089552 8.052569 0.526581 33 1 0 4.570672 5.088827 3.406861 34 1 0 1.273434 6.296783 3.125114 35 1 0 0.009700 9.985076 1.385555 36 1 0 2.496869 8.912408 6.617825 37 1 0 1.634138 4.615688 10.003559 38 1 0 1.414620 5.375960 12.075100 39 1 0 0.805680 6.217442 14.300494 40 1 0 0.474655 10.209439 12.714198 41 1 0 1.082882 9.354945 10.464115 42 1 0 4.665383 8.536168 5.075219 43 1 0 4.939775 6.833734 5.534011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203239 0.000000 3 F 5.662906 5.448016 0.000000 4 O 2.788286 4.942370 4.243981 0.000000 5 H 2.817905 4.495367 4.577658 0.967104 0.000000 6 N 6.791114 5.088757 5.479833 4.138275 4.676571 7 N 6.468099 5.141979 3.514650 4.007131 4.645587 8 N 5.276437 5.257994 3.657850 2.862728 3.632672 9 N 2.609709 7.789504 4.735522 4.200208 4.262395 10 N 9.342447 14.868629 11.574905 11.708514 11.641100 11 C 7.215358 5.012125 4.713075 4.565296 5.118161 12 C 5.530724 5.215848 4.889903 2.988172 3.667625 13 C 4.218676 5.748771 2.999440 2.346352 3.198231 14 C 3.325394 4.906095 2.853834 1.410775 1.953271 15 C 4.576418 3.622363 2.367115 2.465593 2.542944 16 C 5.119136 2.351981 3.637064 2.781174 2.519795 17 C 6.431187 1.350537 4.098739 4.169206 3.855663 18 C 7.168300 2.377582 3.632310 5.061027 4.858210 19 C 6.802032 3.632202 2.374564 4.893070 4.872823 20 C 5.594584 4.077617 1.375964 3.769149 3.898088 21 C 2.817033 5.870029 2.862613 2.397745 2.691991 22 C 1.777442 6.772654 4.175248 2.859899 2.988419 23 C 1.683832 8.571428 6.592680 4.422653 4.384463 24 C 2.564040 8.717157 6.054793 4.890526 4.884573 25 C 3.991200 9.968107 7.059937 6.348485 6.318003 26 C 4.674464 11.079817 8.405847 7.290706 7.242027 27 C 6.054079 12.270856 9.423829 8.632568 8.573534 28 C 6.759225 12.458881 9.285377 9.123881 9.068809 29 C 6.316096 11.489305 8.091747 8.399321 8.358961 30 C 5.008490 10.212718 6.888411 7.015344 6.988888 31 C 8.183019 13.779610 10.530677 10.548734 10.486103 32 H 8.256144 5.244184 5.265477 5.581640 6.070509 33 H 4.972825 5.616543 5.501785 2.662110 3.334495 34 H 4.819926 2.565334 4.533023 2.427167 2.016598 35 H 8.182591 2.592578 4.546232 6.105171 5.843245 36 H 3.766336 6.151653 2.191717 3.379516 3.649097 37 H 2.418793 9.355920 7.662138 5.198873 5.118213 38 H 4.382106 11.126844 8.781939 7.130824 7.081445 39 H 6.740508 13.148521 10.446122 9.415909 9.348745 40 H 7.154250 11.831688 8.235422 9.035357 8.998326 41 H 4.965197 9.504815 5.958801 6.588736 6.579733 42 H 4.859595 6.199121 2.364755 3.300596 4.069578 43 H 3.848165 6.622582 3.922017 2.496863 3.445716 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950658 6.871202 6.001375 0.000000 10 N 15.511353 14.280222 13.489318 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936775 15.440881 12 C 1.320596 2.207588 1.346200 6.761826 14.289051 13 C 3.587486 2.428089 1.438858 4.646586 12.070239 14 C 4.254593 3.351844 2.457263 3.772910 11.363028 15 C 4.241192 3.171817 2.843955 4.690671 12.118763 16 C 4.074419 3.663085 3.397263 5.664548 13.038263 17 C 4.670937 4.212167 4.344129 6.741230 13.899104 18 C 5.385309 4.399582 4.830027 6.992124 13.898249 19 C 5.483445 3.973883 4.438608 6.252044 13.071155 20 C 4.930785 3.316388 3.464517 5.099069 12.193288 21 C 5.696838 4.549711 3.748336 2.375158 9.921962 22 C 6.681116 5.786237 4.822197 1.342843 8.896296 23 C 8.424649 7.918547 6.779399 2.307126 7.766806 24 C 8.821010 7.957005 6.966178 1.336998 6.853443 25 C 10.241971 9.258548 8.326796 2.434595 5.384497 26 C 11.233692 10.408772 9.392434 3.711211 4.830688 27 C 12.553979 11.630040 10.662262 4.853896 3.507130 28 C 12.962082 11.822099 10.976664 5.054584 2.592736 29 C 12.120972 10.829845 10.087460 4.215179 3.508671 30 C 10.751099 9.511914 8.738809 2.830730 4.830483 31 C 14.366014 13.171330 12.358243 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870567 16.335141 33 H 2.152455 3.232440 2.130927 6.569685 14.007921 34 H 3.911513 4.066813 3.542011 5.856948 13.250441 35 H 6.165938 5.273976 5.823744 7.947890 14.638067 36 H 6.195504 4.693530 4.159621 2.551409 9.719324 37 H 9.157261 8.823797 7.629784 3.342820 7.697673 38 H 11.076551 10.458198 9.350615 4.067964 5.631107 39 H 13.351327 12.527854 11.509960 5.817583 3.488094 40 H 12.624163 11.187233 10.554134 4.857425 3.489978 41 H 10.159918 8.781018 8.117164 2.472206 5.650379 42 H 4.212740 2.498725 2.051553 4.722686 11.906996 43 H 4.005109 3.239831 2.080960 4.566201 11.814910 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247299 3.194110 1.550036 0.000000 15 C 3.960986 3.579836 2.535608 1.560244 0.000000 16 C 4.013494 3.662171 3.533693 2.555476 1.397065 17 C 4.390535 4.605582 4.663422 3.827007 2.396720 18 C 4.761477 5.381012 5.048970 4.357506 2.798297 19 C 4.685999 5.302509 4.400067 3.861029 2.428797 20 C 4.268597 4.461590 3.141486 2.585195 1.395345 21 C 5.595442 4.599423 2.495754 1.476517 2.449001 22 C 6.764367 5.482010 3.542679 2.560472 3.653146 23 C 8.770377 7.150618 5.577015 4.719062 5.889496 24 C 8.956228 7.575515 5.636068 4.780661 5.808689 25 C 10.314165 9.000884 6.955672 6.149849 7.087673 26 C 11.415702 9.958209 8.045493 7.277064 8.302405 27 C 12.680467 11.284321 9.287034 8.539451 9.501578 28 C 12.945918 11.731639 9.570365 8.826928 9.648381 29 C 11.993145 10.939198 8.681560 7.931279 8.632585 30 C 10.651939 9.568368 7.342893 6.557442 7.298022 31 C 14.317544 13.140266 10.943645 10.222016 11.003800 32 H 1.081531 3.132754 4.448451 5.200713 4.706125 33 H 3.149090 1.079615 2.838720 3.303741 3.989262 34 H 4.211324 3.435748 3.764971 2.778443 2.177688 35 H 5.501696 6.310886 6.118948 5.444958 3.885099 36 H 5.860970 5.208504 2.918490 2.196932 2.685166 37 H 9.609178 7.878324 6.487329 5.668137 6.855688 38 H 11.384772 9.782724 8.063902 7.316701 8.441140 39 H 13.546039 12.064788 10.153302 9.425040 10.437814 40 H 12.389410 11.489459 9.157121 8.432599 9.002837 41 H 9.953264 9.035050 6.738603 5.952901 6.553493 42 H 3.750510 3.336991 1.087640 2.183528 2.840910 43 H 4.126637 2.786644 1.092422 2.158429 3.472715 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805009 2.398743 1.385397 0.000000 20 C 2.397984 2.727208 2.373107 1.369820 0.000000 21 C 3.583854 4.728797 5.031529 4.312035 3.016899 22 C 4.563534 5.759178 6.183102 5.561991 4.329906 23 C 6.532650 7.765237 8.366783 7.891500 6.708680 24 C 6.645377 7.774604 8.149239 7.504410 6.357125 25 C 7.960405 9.010233 9.269847 8.557465 7.478646 26 C 9.098365 10.193343 10.544523 9.889976 8.792910 27 C 10.329633 11.367435 11.631269 10.928915 9.883267 28 C 10.555044 11.489508 11.587889 10.798060 9.837198 29 C 9.599451 10.461433 10.447380 9.597667 8.688174 30 C 8.265218 9.178156 9.229802 8.404216 7.432400 31 C 11.918730 12.809531 12.848727 12.035704 11.123557 32 H 4.659151 4.741307 4.938085 4.948025 4.800308 33 H 4.002657 5.102833 6.035943 6.007839 5.072523 34 H 1.083585 2.134762 3.403582 3.887141 3.398378 35 H 3.400370 2.140271 1.090671 2.178263 3.381055 36 H 3.976118 4.902521 4.897520 3.942811 2.710088 37 H 7.397413 8.639148 9.318723 8.910552 7.740298 38 H 9.147845 10.312223 10.796661 10.225777 9.084234 39 H 11.221565 12.288353 12.611067 11.944527 10.882677 40 H 10.007808 10.769301 10.618316 9.710107 8.896056 41 H 7.579014 8.414889 8.355018 7.468246 6.546275 42 H 4.047056 4.994040 5.080924 4.178176 2.941277 43 H 4.386281 5.611882 6.095579 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380992 0.000000 23 C 3.789725 2.423868 0.000000 24 C 3.523278 2.222205 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013708 4.724546 3.018583 2.505791 1.402002 27 C 7.213685 5.983579 4.403335 3.775174 2.421619 28 C 7.409202 6.328193 5.213389 4.260744 2.791761 29 C 6.470851 5.549891 4.968605 3.755172 2.422225 30 C 5.104709 4.165476 3.793284 2.476326 1.402937 31 C 8.789196 7.742402 6.617696 5.690520 4.221560 32 H 6.510744 7.733021 9.800499 9.936058 11.271893 33 H 4.622913 5.257973 6.614550 7.217855 8.666175 34 H 3.902713 4.656437 6.332603 6.672222 8.049596 35 H 6.077927 7.198105 9.343225 9.096600 10.165119 36 H 1.084731 2.090530 4.458220 3.863834 4.920846 37 H 4.838675 3.488484 1.082305 2.238865 2.936776 38 H 6.192561 4.836532 2.714644 2.745042 2.168160 39 H 8.148252 6.872829 5.059928 4.653360 3.406648 40 H 6.957450 6.195830 5.915260 4.625243 3.407895 41 H 4.479328 3.779591 4.067184 2.667055 2.150912 42 H 2.683597 3.844371 6.017533 5.833338 7.025815 43 H 2.807428 3.484385 5.164150 5.366628 6.685852 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410287 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385635 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408183 13.654349 13.866621 12.866790 11.541268 33 H 9.510032 10.866185 11.430720 10.747970 9.376463 34 H 9.074807 10.360101 10.723359 9.879721 8.525979 35 H 11.444018 12.491107 12.393627 11.229074 10.059301 36 H 6.242340 7.315934 7.307141 6.222113 4.923276 37 H 2.882024 4.213713 5.257450 5.297922 4.309671 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396886 2.147367 1.084600 42 H 8.194681 9.349903 9.488577 8.505609 7.222502 43 H 7.651076 8.912192 9.309094 8.541147 7.218674 31 32 33 34 35 31 C 0.000000 32 H 15.222862 0.000000 33 H 12.851185 4.165214 0.000000 34 H 12.113554 4.939424 3.522828 0.000000 35 H 13.616145 5.502483 6.990093 4.269262 0.000000 36 H 8.624485 6.675671 5.406545 4.531812 5.891797 37 H 6.588694 10.656695 7.236264 7.090077 10.282953 38 H 4.579055 12.411190 9.229381 8.998339 11.725362 39 H 2.671542 14.540973 11.581026 11.185446 13.476805 40 H 2.673430 13.209366 11.385277 10.387370 11.340400 41 H 4.595656 10.793709 8.953730 7.952962 9.163462 42 H 10.812308 4.593897 3.830999 4.508112 6.114601 43 H 10.685851 5.155807 2.775915 4.419633 7.172606 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592388 2.217540 0.000000 39 H 8.315428 4.660001 2.455866 0.000000 40 H 6.552663 6.323133 4.965330 4.308358 0.000000 41 H 4.121788 4.793386 4.305537 4.963725 2.482534 42 H 2.687684 6.989073 8.339827 10.265451 8.872206 43 H 3.385753 5.985300 7.572164 9.711939 9.104271 41 42 43 41 H 0.000000 42 H 6.522645 0.000000 43 H 6.748188 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400635 0.0577813 0.0549541 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566412983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1118761080 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000030 0.000016 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2532 349. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2832 1394. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 5 cycles NFock= 5 Conv=0.25D-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 -0.000000382 -0.000000194 -0.000000455 2 9 -0.000000028 0.000001268 0.000000087 3 9 0.000000530 0.000000106 0.000000286 4 8 -0.000000230 0.000000149 -0.000000194 5 1 -0.000000489 0.000000331 -0.000000233 6 7 -0.000000258 0.000000219 -0.000000263 7 7 0.000000093 0.000000071 0.000000025 8 7 -0.000000063 0.000000002 -0.000000084 9 7 0.000000040 -0.000000003 -0.000000078 10 7 0.000000371 -0.000000835 0.000000150 11 6 -0.000000087 0.000000227 0.000000031 12 6 -0.000000345 0.000000045 -0.000000207 13 6 -0.000000115 -0.000000200 -0.000000009 14 6 0.000000045 0.000000242 -0.000000174 15 6 -0.000000024 0.000000331 -0.000000075 16 6 -0.000000081 0.000000732 -0.000000063 17 6 0.000000167 0.000001213 0.000000108 18 6 0.000000568 0.000001183 0.000000524 19 6 0.000000242 -0.000000283 0.000000119 20 6 0.000000218 0.000000820 0.000000208 21 6 0.000000146 -0.000000033 -0.000000272 22 6 -0.000000142 -0.000000161 0.000000194 23 6 -0.000000411 -0.000000295 -0.000000165 24 6 -0.000000118 -0.000000465 0.000000081 25 6 -0.000000033 -0.000000356 -0.000000026 26 6 -0.000000186 -0.000000561 -0.000000097 27 6 -0.000000068 -0.000000732 -0.000000136 28 6 0.000000198 -0.000000650 0.000000028 29 6 0.000000347 -0.000000427 0.000000159 30 6 0.000000240 -0.000000353 0.000000110 31 6 0.000000183 -0.000000621 0.000000449 32 1 0.000000046 0.000000297 0.000000038 33 1 -0.000000508 -0.000000009 -0.000000343 34 1 -0.000000280 0.000000680 -0.000000171 35 1 0.000000448 0.000001118 0.000000427 36 1 0.000000227 0.000000087 0.000000201 37 1 -0.000000584 -0.000000365 -0.000000377 38 1 -0.000000407 -0.000000578 -0.000000306 39 1 -0.000000230 -0.000000756 -0.000000158 40 1 0.000000525 -0.000000434 0.000000373 41 1 0.000000362 -0.000000268 0.000000237 42 1 0.000000187 -0.000000187 0.000000143 43 1 -0.000000114 -0.000000355 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000720 RMS 0.000000086 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 26 50 DE= -2.59D-11 DEPred=-5.83D-12 R= 4.45D+00 Trust test= 4.45D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00332 0.00550 0.00669 0.01099 Eigenvalues --- 0.01283 0.01447 0.01567 0.01583 0.01796 Eigenvalues --- 0.01830 0.01860 0.01881 0.02020 0.02063 Eigenvalues --- 0.02086 0.02097 0.02124 0.02130 0.02166 Eigenvalues --- 0.02167 0.02184 0.02196 0.02201 0.02239 Eigenvalues --- 0.02291 0.02339 0.02429 0.02451 0.02474 Eigenvalues --- 0.02580 0.03912 0.04629 0.05406 0.05518 Eigenvalues --- 0.05687 0.06492 0.06593 0.07273 0.07409 Eigenvalues --- 0.07842 0.08446 0.09178 0.11772 0.12797 Eigenvalues --- 0.15183 0.15585 0.15860 0.15884 0.15973 Eigenvalues --- 0.16001 0.16003 0.16006 0.16031 0.16093 Eigenvalues --- 0.16143 0.16641 0.18933 0.21178 0.22012 Eigenvalues --- 0.22916 0.23064 0.23396 0.23731 0.23871 Eigenvalues --- 0.24074 0.24542 0.24748 0.24880 0.24983 Eigenvalues --- 0.25076 0.25571 0.25887 0.26098 0.26614 Eigenvalues --- 0.27038 0.29609 0.32532 0.33959 0.34376 Eigenvalues --- 0.34561 0.34912 0.35020 0.35280 0.35293 Eigenvalues --- 0.35311 0.35386 0.35433 0.35594 0.35764 Eigenvalues --- 0.35899 0.36110 0.36430 0.37525 0.40100 Eigenvalues --- 0.40973 0.41371 0.41433 0.41817 0.42359 Eigenvalues --- 0.43589 0.43874 0.44714 0.44914 0.45446 Eigenvalues --- 0.45871 0.46367 0.46607 0.46978 0.48346 Eigenvalues --- 0.48734 0.51419 0.52214 0.52436 0.53083 Eigenvalues --- 0.53614 0.54163 0.55089 0.56452 0.57556 Eigenvalues --- 0.59993 0.67328 1.26220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.16360639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.40770651D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 0.00000 0.00000 0.00000 0.00000 3.18198 R3 2.55215 -0.00000 0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 0.00000 0.00000 0.00000 0.00000 1.82756 R6 2.66598 0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 -0.00000 0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 0.00000 0.00000 0.00000 0.00000 2.49557 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.53761 0.00000 0.00000 -0.00000 -0.00000 2.53760 R14 2.52656 0.00000 0.00000 0.00000 0.00000 2.52656 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92914 -0.00000 0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R21 2.94843 0.00000 0.00000 0.00000 0.00000 2.94844 R22 2.79021 0.00000 0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62394 -0.00000 0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64146 -0.00000 0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65719 0.00000 0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 0.00000 0.00000 0.00000 0.00000 2.77640 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R38 2.62065 0.00000 0.00000 -0.00000 -0.00000 2.62065 R39 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R40 2.64900 0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R42 2.65066 0.00000 0.00000 0.00000 0.00000 2.65066 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R46 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.90291 -0.00000 0.00000 0.00000 0.00000 1.90292 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 0.00000 0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 -0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 0.00000 0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 0.00000 0.00000 0.00000 0.00000 1.95546 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A12 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 0.00000 0.00000 0.00000 0.00000 2.13853 A15 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 0.00000 0.00000 0.00000 0.00000 1.88106 A17 1.91698 0.00000 0.00000 -0.00000 -0.00000 1.91698 A18 1.92903 -0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A20 1.91761 -0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 0.00000 0.00000 0.00000 0.00000 1.82799 A22 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A23 1.95947 -0.00000 0.00000 0.00000 0.00000 1.95948 A24 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A25 1.93865 0.00000 0.00000 0.00000 0.00000 1.93866 A26 1.87569 -0.00000 0.00000 -0.00001 -0.00001 1.87569 A27 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A28 2.12782 0.00000 0.00000 -0.00000 -0.00000 2.12782 A29 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 A30 2.07210 -0.00000 0.00000 0.00000 0.00000 2.07210 A31 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A32 2.07549 0.00000 0.00000 -0.00000 -0.00000 2.07548 A33 2.06526 -0.00000 0.00000 0.00000 0.00000 2.06526 A34 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A35 2.12661 0.00000 0.00000 -0.00000 -0.00000 2.12661 A36 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A37 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 A38 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A39 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 A41 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A42 2.14477 -0.00000 0.00000 -0.00000 -0.00000 2.14477 A43 2.22103 0.00000 0.00000 0.00000 0.00000 2.22103 A44 2.04748 -0.00000 0.00000 -0.00000 -0.00000 2.04748 A45 2.01464 -0.00000 0.00000 -0.00000 -0.00000 2.01464 A46 1.96832 -0.00000 0.00000 -0.00000 -0.00000 1.96832 A47 2.19500 -0.00000 0.00000 -0.00000 -0.00000 2.19500 A48 2.11840 0.00000 0.00000 0.00000 0.00000 2.11840 A49 1.95202 -0.00000 0.00000 0.00000 0.00000 1.95202 A50 2.10121 0.00000 0.00000 -0.00000 -0.00000 2.10121 A51 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 A52 1.99806 -0.00000 0.00000 -0.00000 -0.00000 1.99806 A53 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A54 2.18572 0.00000 0.00000 0.00000 0.00000 2.18572 A55 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A56 2.07883 -0.00000 0.00000 -0.00000 -0.00000 2.07883 A57 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A58 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10368 A59 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A60 2.07083 0.00000 0.00000 -0.00000 -0.00000 2.07083 A61 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 A62 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A63 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A64 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A65 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A66 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A67 2.08673 -0.00000 0.00000 0.00000 0.00000 2.08673 A68 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A69 2.10268 0.00000 0.00000 -0.00000 -0.00000 2.10268 A70 2.10482 0.00000 0.00000 0.00000 0.00000 2.10482 A71 2.07936 -0.00000 0.00000 -0.00000 -0.00000 2.07936 A72 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D2 3.07558 0.00000 0.00000 0.00001 0.00001 3.07558 D3 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D4 3.13060 -0.00000 0.00000 0.00001 0.00001 3.13061 D5 -2.88270 -0.00000 0.00000 0.00001 0.00001 -2.88269 D6 -0.81807 0.00000 0.00000 0.00001 0.00001 -0.81806 D7 1.29506 -0.00000 0.00000 0.00000 0.00000 1.29506 D8 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D9 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D10 -0.01073 -0.00000 0.00000 -0.00000 -0.00000 -0.01073 D11 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D12 -0.01168 0.00000 0.00000 -0.00000 -0.00000 -0.01169 D13 -3.03076 0.00000 0.00000 0.00000 0.00000 -3.03076 D14 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12731 -0.00000 0.00000 0.00000 0.00000 -3.12731 D16 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D17 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D18 3.02153 -0.00000 0.00000 -0.00000 -0.00000 3.02153 D19 -0.11977 -0.00000 0.00000 -0.00000 -0.00000 -0.11977 D20 1.75482 -0.00000 0.00000 -0.00000 -0.00000 1.75482 D21 -0.35506 -0.00000 0.00000 -0.00000 -0.00000 -0.35507 D22 -2.44382 -0.00000 0.00000 -0.00000 -0.00000 -2.44382 D23 -1.23872 -0.00000 0.00000 -0.00000 -0.00000 -1.23873 D24 2.93458 0.00000 0.00000 -0.00000 -0.00000 2.93458 D25 0.84582 0.00000 0.00000 -0.00000 -0.00000 0.84582 D26 0.01281 -0.00000 0.00000 -0.00000 -0.00000 0.01281 D27 -3.07380 -0.00000 0.00000 -0.00001 -0.00001 -3.07380 D28 -0.01189 0.00000 0.00000 0.00000 0.00000 -0.01189 D29 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D30 1.20705 0.00000 0.00000 0.00000 0.00000 1.20705 D31 -0.89110 0.00000 0.00000 -0.00000 -0.00000 -0.89110 D32 -2.95694 0.00000 0.00000 0.00000 0.00000 -2.95694 D33 -2.99504 0.00000 0.00000 0.00000 0.00000 -2.99504 D34 1.19000 -0.00000 0.00000 0.00000 0.00000 1.19000 D35 -0.87585 -0.00000 0.00000 0.00000 0.00000 -0.87585 D36 -0.89370 0.00000 0.00000 0.00000 0.00000 -0.89370 D37 -2.99185 -0.00000 0.00000 0.00000 0.00000 -2.99185 D38 1.22549 -0.00000 0.00000 0.00000 0.00000 1.22549 D39 -0.08502 -0.00000 0.00000 0.00001 0.00001 -0.08501 D40 -3.12102 -0.00000 0.00000 0.00000 0.00000 -3.12102 D41 1.93258 0.00000 0.00000 0.00001 0.00001 1.93259 D42 -1.10342 0.00000 0.00000 0.00001 0.00001 -1.10342 D43 -2.24581 0.00000 0.00000 0.00001 0.00001 -2.24580 D44 1.00138 0.00000 0.00000 0.00001 0.00001 1.00138 D45 0.14493 -0.00000 0.00000 -0.00002 -0.00002 0.14491 D46 -3.00558 0.00000 0.00000 -0.00001 -0.00001 -3.00558 D47 -1.89532 -0.00000 0.00000 -0.00002 -0.00002 -1.89534 D48 1.23736 0.00000 0.00000 -0.00001 -0.00001 1.23735 D49 2.30365 -0.00000 0.00000 -0.00002 -0.00002 2.30363 D50 -0.84686 -0.00000 0.00000 -0.00001 -0.00001 -0.84687 D51 -3.06592 -0.00000 0.00000 -0.00000 -0.00000 -3.06592 D52 0.01342 -0.00000 0.00000 -0.00000 -0.00000 0.01342 D53 -0.02616 -0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05318 0.00000 0.00000 -0.00000 -0.00000 3.05318 D55 0.01757 0.00000 0.00000 0.00001 0.00001 0.01758 D56 3.10870 0.00000 0.00000 0.00000 0.00000 3.10871 D57 -3.01956 0.00000 0.00000 0.00000 0.00000 -3.01955 D58 0.07157 0.00000 0.00000 0.00000 0.00000 0.07157 D59 3.13624 0.00000 0.00000 0.00000 0.00000 3.13625 D60 -0.04810 0.00000 0.00000 -0.00000 -0.00000 -0.04811 D61 0.05479 0.00000 0.00000 0.00000 0.00000 0.05479 D62 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D63 -3.10513 -0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07872 0.00000 0.00000 0.00000 0.00000 0.07873 D65 0.07982 0.00000 0.00000 0.00000 0.00000 0.07982 D66 -3.01951 0.00000 0.00000 0.00001 0.00001 -3.01951 D67 -0.03502 -0.00000 0.00000 -0.00000 -0.00000 -0.03502 D68 3.06224 -0.00000 0.00000 -0.00000 -0.00000 3.06224 D69 3.04961 -0.00000 0.00000 -0.00000 -0.00000 3.04960 D70 -0.04037 0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.06219 0.00000 0.00000 0.00001 0.00001 0.06220 D72 3.14130 0.00000 0.00000 0.00001 0.00001 3.14131 D73 -3.07063 -0.00000 0.00000 -0.00000 -0.00000 -3.07063 D74 0.00848 0.00000 0.00000 0.00001 0.00001 0.00848 D75 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D76 3.13509 -0.00000 0.00000 0.00000 0.00000 3.13509 D77 -3.12243 0.00000 0.00000 -0.00001 -0.00001 -3.12244 D78 0.00709 -0.00000 0.00000 -0.00001 -0.00001 0.00708 D79 -3.01341 -0.00000 0.00000 -0.00008 -0.00008 -3.01350 D80 0.12554 -0.00000 0.00000 -0.00008 -0.00008 0.12546 D81 0.14090 -0.00000 0.00000 -0.00009 -0.00009 0.14081 D82 -3.00333 0.00000 0.00000 -0.00008 -0.00008 -3.00342 D83 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D84 0.01126 0.00000 0.00000 -0.00001 -0.00001 0.01125 D85 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00354 D86 -3.12769 -0.00000 0.00000 -0.00001 -0.00001 -3.12769 D87 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D88 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D89 -0.00331 -0.00000 0.00000 0.00000 0.00000 -0.00330 D90 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D91 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D92 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D93 3.13001 0.00000 0.00000 0.00001 0.00001 3.13002 D94 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D95 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D96 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D98 -0.00278 -0.00000 0.00000 0.00000 0.00000 -0.00278 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.286118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180838 5.337590 7.760671 2 9 0 -0.065340 7.397975 1.234131 3 9 0 2.941049 10.139649 4.857075 4 8 0 2.665837 5.910225 5.075264 5 1 0 1.717777 5.731081 5.009075 6 7 0 4.865941 6.190722 1.581529 7 7 0 4.824211 8.209469 2.603022 8 7 0 4.673131 7.215014 3.505708 9 7 0 1.850003 7.718106 8.777659 10 7 0 -0.031884 9.146396 15.999496 11 6 0 4.939192 7.543460 1.468837 12 6 0 4.689495 6.023415 2.879546 13 6 0 4.375562 7.505622 4.883138 14 6 0 2.865285 7.303773 5.167620 15 6 0 2.033315 8.086892 4.105116 16 6 0 1.298530 7.379766 3.150205 17 6 0 0.637442 8.089830 2.156836 18 6 0 0.641833 9.487184 2.121829 19 6 0 1.402767 10.180994 3.048614 20 6 0 2.095256 9.476721 3.997753 21 6 0 2.499610 7.834537 6.496030 22 6 0 2.164484 7.109590 7.622655 23 6 0 1.772740 5.494183 9.386779 24 6 0 1.638393 6.841801 9.765018 25 6 0 1.282459 7.313118 11.110282 26 6 0 1.203212 6.432847 12.198609 27 6 0 0.864263 6.900212 13.459508 28 6 0 0.600939 8.264507 13.644908 29 6 0 0.680017 9.154715 12.563815 30 6 0 1.019298 8.676864 11.308215 31 6 0 0.251993 8.750672 14.943448 32 1 0 5.089511 8.052595 0.526556 33 1 0 4.570713 5.088847 3.406843 34 1 0 1.273438 6.296761 3.125144 35 1 0 0.009629 9.985039 1.385607 36 1 0 2.496898 8.912405 6.617828 37 1 0 1.634165 4.615684 10.003561 38 1 0 1.414433 5.375931 12.075069 39 1 0 0.805479 6.217423 14.300454 40 1 0 0.474815 10.209471 12.714214 41 1 0 1.083059 9.354970 10.464139 42 1 0 4.665397 8.536189 5.075201 43 1 0 4.939815 6.833758 5.533989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203210 0.000000 3 F 5.662912 5.448016 0.000000 4 O 2.788288 4.942371 4.243982 0.000000 5 H 2.817896 4.495359 4.577660 0.967104 0.000000 6 N 6.791128 5.088779 5.479821 4.138275 4.676567 7 N 6.468111 5.141994 3.514634 4.007129 4.645582 8 N 5.276453 5.258008 3.657840 2.862728 3.632669 9 N 2.609708 7.789470 4.735529 4.200209 4.262391 10 N 9.342451 14.868561 11.574905 11.708517 11.641093 11 C 7.215369 5.012144 4.713060 4.565294 5.118156 12 C 5.530741 5.215866 4.889894 2.988173 3.667623 13 C 4.218693 5.748779 2.999435 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576408 3.622363 2.367116 2.465593 2.542942 16 C 5.119117 2.351980 3.637064 2.781175 2.519788 17 C 6.431164 1.350537 4.098739 4.169207 3.855657 18 C 7.168278 2.377582 3.632310 5.061028 4.858206 19 C 6.802017 3.632200 2.374563 4.893069 4.872819 20 C 5.594577 4.077617 1.375963 3.769149 3.898087 21 C 2.817034 5.870020 2.862618 2.397746 2.691992 22 C 1.777442 6.772630 4.175254 2.859901 2.988416 23 C 1.683833 8.571385 6.592687 4.422655 4.384454 24 C 2.564040 8.717113 6.054801 4.890528 4.884566 25 C 3.991202 9.968055 7.059943 6.348487 6.317996 26 C 4.674466 11.079733 8.405866 7.290710 7.242006 27 C 6.054081 12.270769 9.423844 8.632572 8.573515 28 C 6.759228 12.458819 9.285379 9.123883 9.068802 29 C 6.316099 11.489275 8.091737 8.399321 8.358966 30 C 5.008492 10.212696 6.888401 7.015345 6.988896 31 C 8.183023 13.779545 10.530679 10.548737 10.486096 32 H 8.256153 5.244204 5.265461 5.581639 6.070502 33 H 4.972846 5.616560 5.501780 2.662112 3.334495 34 H 4.819907 2.565333 4.533023 2.427169 2.016589 35 H 8.182565 2.592578 4.546231 6.105171 5.843240 36 H 3.766336 6.151646 2.191723 3.379516 3.649101 37 H 2.418792 9.355874 7.662144 5.198875 5.118202 38 H 4.382109 11.126739 8.781970 7.130832 7.081413 39 H 6.740510 13.148415 10.446144 9.415914 9.348718 40 H 7.154253 11.831677 8.235400 9.035356 8.998339 41 H 4.965199 9.504825 5.958776 6.588735 6.579754 42 H 4.859612 6.199130 2.364749 3.300596 4.069578 43 H 3.848193 6.622589 3.922014 2.496862 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950665 6.871208 6.001385 0.000000 10 N 15.511366 14.280232 13.489334 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936780 15.440889 12 C 1.320596 2.207588 1.346200 6.761836 14.289070 13 C 3.587487 2.428089 1.438859 4.646600 12.070258 14 C 4.254592 3.351841 2.457262 3.772911 11.363028 15 C 4.241194 3.171816 2.843957 4.690658 12.118741 16 C 4.074431 3.663092 3.397273 5.664525 13.038224 17 C 4.670952 4.212177 4.344140 6.741201 13.899049 18 C 5.385320 4.399590 4.830036 6.992095 13.898190 19 C 5.483446 3.973883 4.438609 6.252023 13.071112 20 C 4.930783 3.316383 3.464515 5.099057 12.193264 21 C 5.696838 4.549709 3.748336 2.375159 9.921961 22 C 6.681122 5.786242 4.822206 1.342842 8.896296 23 C 8.424666 7.918562 6.779419 2.307126 7.766811 24 C 8.821024 7.957018 6.966195 1.336999 6.853445 25 C 10.241985 9.258560 8.326814 2.434595 5.384498 26 C 11.233727 10.408810 9.392479 3.711217 4.830688 27 C 12.554011 11.630074 10.662303 4.853900 3.507131 28 C 12.962096 11.822110 10.976682 5.054584 2.592736 29 C 12.120967 10.829831 10.087453 4.215174 3.508672 30 C 10.751092 9.511898 8.738799 2.830724 4.830483 31 C 14.366028 13.171340 12.358260 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569698 14.007945 34 H 3.911530 4.066823 3.542023 5.856926 13.250405 35 H 6.165954 5.273988 5.823755 7.947855 14.637992 36 H 6.195501 4.693525 4.159618 2.551410 9.719320 37 H 9.157279 8.823812 7.629805 3.342820 7.697682 38 H 11.076605 10.458260 9.350684 4.067974 5.631107 39 H 13.351371 12.527904 11.510015 5.817589 3.488095 40 H 12.624144 11.187201 10.554109 4.857418 3.489979 41 H 10.159893 8.780977 8.117129 2.472193 5.650379 42 H 4.212740 2.498727 2.051553 4.722701 11.907016 43 H 4.005108 3.239831 2.080960 4.566224 11.814945 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247297 3.194110 1.550036 0.000000 15 C 3.960985 3.579839 2.535610 1.560245 0.000000 16 C 4.013504 3.662183 3.533699 2.555477 1.397065 17 C 4.390548 4.605596 4.663429 3.827008 2.396720 18 C 4.761487 5.381022 5.048975 4.357507 2.798297 19 C 4.685998 5.302511 4.400069 3.861029 2.428796 20 C 4.268592 4.461589 3.141486 2.585196 1.395345 21 C 5.595440 4.599425 2.495756 1.476517 2.448996 22 C 6.764371 5.482019 3.542691 2.560474 3.653136 23 C 8.770391 7.150638 5.577038 4.719065 5.889483 24 C 8.956238 7.575532 5.636089 4.780664 5.808675 25 C 10.314176 9.000902 6.955693 6.149851 7.087656 26 C 11.415736 9.958250 8.045543 7.277074 8.302383 27 C 12.680497 11.284359 9.287080 8.539459 9.501555 28 C 12.945927 11.731657 9.570386 8.826929 9.648361 29 C 11.993134 10.939196 8.681553 7.931273 8.632570 30 C 10.651926 9.568364 7.342882 6.557435 7.298009 31 C 14.317553 13.140285 10.943665 10.222017 11.003779 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303743 3.989267 34 H 4.211337 3.435764 3.764978 2.778445 2.177688 35 H 5.501711 6.310900 6.118955 5.444959 3.885099 36 H 5.860966 5.208502 2.918487 2.196932 2.685164 37 H 9.609193 7.878346 6.487351 5.668140 6.855674 38 H 11.384826 9.782786 8.063978 7.316721 8.441118 39 H 13.546082 12.064839 10.153363 9.425052 10.437788 40 H 12.389382 11.489442 9.157094 8.432586 9.002824 41 H 9.953230 9.035025 6.738563 5.952886 6.553486 42 H 3.750511 3.336992 1.087640 2.183528 2.840913 43 H 4.126637 2.786643 1.092422 2.158428 3.472717 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805007 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583846 4.728789 5.031521 4.312029 3.016895 22 C 4.563517 5.759158 6.183082 5.561976 4.329898 23 C 6.532623 7.765202 8.366750 7.891477 6.708668 24 C 6.645349 7.774568 8.149203 7.504385 6.357112 25 C 7.960373 9.010190 9.269804 8.557434 7.478629 26 C 9.098317 10.193277 10.544459 9.889936 8.792893 27 C 10.329584 11.367367 11.631202 10.928871 9.883246 28 C 10.555008 11.489458 11.587836 10.798022 9.837177 29 C 9.599431 10.461406 10.447347 9.597638 8.688154 30 C 8.265202 9.178135 9.229777 8.404193 7.432383 31 C 11.918692 12.809478 12.848671 12.035663 11.123534 32 H 4.659160 4.741320 4.938094 4.948023 4.800302 33 H 4.002669 5.102846 6.035953 6.007842 5.072524 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902515 4.897514 3.942807 2.710086 37 H 7.397385 8.639111 9.318688 8.910528 7.740286 38 H 9.147786 10.312144 10.796587 10.225735 9.084219 39 H 11.221506 12.288271 12.610988 11.944477 10.882656 40 H 10.007798 10.769288 10.618296 9.710084 8.896036 41 H 7.579017 8.414894 8.355016 7.468235 6.546260 42 H 4.047063 4.994047 5.080931 4.178180 2.941278 43 H 4.386286 5.611888 6.095584 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523280 2.222206 1.406125 0.000000 25 C 4.800486 3.603184 2.553304 1.469206 0.000000 26 C 6.013717 4.724551 3.018583 2.505792 1.402003 27 C 7.213692 5.983583 4.403336 3.775175 2.421619 28 C 7.409202 6.328194 5.213393 4.260745 2.791762 29 C 6.470843 5.549887 4.968611 3.755173 2.422225 30 C 5.104700 4.165471 3.793289 2.476326 1.402938 31 C 8.789196 7.742402 6.617700 5.690522 4.221562 32 H 6.510741 7.733024 9.800510 9.936066 11.271900 33 H 4.622916 5.257985 6.614574 7.217876 8.666197 34 H 3.902707 4.656421 6.332576 6.672195 8.049565 35 H 6.077917 7.198081 9.343185 9.096556 10.165066 36 H 1.084731 2.090530 4.458221 3.863836 4.920846 37 H 4.838676 3.488484 1.082305 2.238866 2.936780 38 H 6.192579 4.836542 2.714640 2.745045 2.168161 39 H 8.148262 6.872835 5.059927 4.653362 3.406648 40 H 6.957437 6.195823 5.915266 4.625243 3.407895 41 H 4.479311 3.779582 4.067190 2.667055 2.150912 42 H 2.683599 3.844382 6.017556 5.833360 7.025837 43 H 2.807433 3.484404 5.164186 5.366661 6.685887 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385635 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408212 13.654375 13.866626 12.866776 11.541252 33 H 9.510077 10.866227 11.430743 10.747974 9.376465 34 H 9.074758 10.360051 10.723325 9.879705 8.525968 35 H 11.443938 12.491022 12.393560 11.229034 10.059270 36 H 6.242351 7.315941 7.307139 6.222100 4.923262 37 H 2.882020 4.213714 5.257458 5.297934 4.309682 38 H 1.084872 2.131382 3.386744 3.880392 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396886 2.147367 1.084600 42 H 8.194738 9.349955 9.488599 8.505597 7.222485 43 H 7.651150 8.912261 9.309129 8.541146 7.218669 31 32 33 34 35 31 C 0.000000 32 H 15.222867 0.000000 33 H 12.851208 4.165214 0.000000 34 H 12.113519 4.939435 3.522844 0.000000 35 H 13.616073 5.502500 6.990106 4.269261 0.000000 36 H 8.624483 6.675666 5.406545 4.531808 5.891790 37 H 6.588703 10.656707 7.236290 7.090047 10.282909 38 H 4.579054 12.411240 9.229446 8.998276 11.725269 39 H 2.671543 14.541013 11.581080 11.185385 13.476705 40 H 2.673430 13.209335 11.385268 10.387366 11.340375 41 H 4.595656 10.793674 8.953712 7.952970 9.163459 42 H 10.812328 4.593898 3.830999 4.508120 6.114608 43 H 10.685886 5.155808 2.775914 4.419639 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592409 2.217522 0.000000 39 H 8.315441 4.659997 2.455864 0.000000 40 H 6.552642 6.323147 4.965330 4.308358 0.000000 41 H 4.121761 4.793399 4.305537 4.963725 2.482533 42 H 2.687681 6.989096 8.339914 10.265522 8.872169 43 H 3.385753 5.985336 7.572273 9.712029 9.104246 41 42 43 41 H 0.000000 42 H 6.522592 0.000000 43 H 6.748144 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400617 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567568735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119917373 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.000088 -0.000048 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2328 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3272 1777. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 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 -0.000000409 -0.000000130 -0.000000292 2 9 -0.000000070 0.000001176 -0.000000032 3 9 0.000000504 0.000000148 0.000000423 4 8 -0.000000336 0.000000116 -0.000000244 5 1 -0.000000332 0.000000364 -0.000000263 6 7 -0.000000319 0.000000185 -0.000000239 7 7 0.000000137 0.000000077 0.000000065 8 7 -0.000000099 -0.000000017 -0.000000093 9 7 0.000000067 -0.000000194 0.000000086 10 7 0.000000364 -0.000000807 0.000000251 11 6 -0.000000054 0.000000229 -0.000000024 12 6 -0.000000302 0.000000064 -0.000000200 13 6 -0.000000046 -0.000000164 0.000000006 14 6 -0.000000105 0.000000091 -0.000000095 15 6 0.000000136 0.000000393 0.000000166 16 6 -0.000000098 0.000000668 -0.000000075 17 6 0.000000043 0.000000987 0.000000076 18 6 0.000000351 0.000000999 0.000000301 19 6 0.000000511 0.000000475 0.000000436 20 6 0.000000277 0.000000521 0.000000091 21 6 0.000000011 -0.000000014 0.000000083 22 6 -0.000000120 -0.000000069 -0.000000124 23 6 -0.000000410 -0.000000230 -0.000000284 24 6 -0.000000178 -0.000000257 -0.000000146 25 6 -0.000000016 -0.000000411 -0.000000017 26 6 -0.000000189 -0.000000553 -0.000000207 27 6 -0.000000092 -0.000000591 -0.000000039 28 6 0.000000188 -0.000000635 0.000000067 29 6 0.000000297 -0.000000478 0.000000262 30 6 0.000000244 -0.000000425 0.000000133 31 6 0.000000249 -0.000000738 0.000000124 32 1 0.000000052 0.000000306 0.000000040 33 1 -0.000000497 0.000000030 -0.000000348 34 1 -0.000000273 0.000000674 -0.000000152 35 1 0.000000416 0.000001144 0.000000320 36 1 0.000000267 0.000000002 0.000000192 37 1 -0.000000534 -0.000000339 -0.000000370 38 1 -0.000000345 -0.000000529 -0.000000300 39 1 -0.000000196 -0.000000733 -0.000000173 40 1 0.000000545 -0.000000482 0.000000367 41 1 0.000000353 -0.000000275 0.000000244 42 1 0.000000167 -0.000000231 0.000000102 43 1 -0.000000160 -0.000000346 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000357 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 0.000000030 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 26 51 DE= -4.55D-12 DEPred=-1.29D-11 R= 3.54D-01 Trust test= 3.54D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00041 0.00320 0.00550 0.00672 0.01090 Eigenvalues --- 0.01281 0.01446 0.01552 0.01576 0.01796 Eigenvalues --- 0.01820 0.01840 0.01895 0.02016 0.02062 Eigenvalues --- 0.02087 0.02098 0.02124 0.02129 0.02166 Eigenvalues --- 0.02167 0.02182 0.02196 0.02201 0.02229 Eigenvalues --- 0.02284 0.02341 0.02430 0.02452 0.02475 Eigenvalues --- 0.02581 0.03905 0.04624 0.05406 0.05509 Eigenvalues --- 0.05689 0.06514 0.06582 0.07269 0.07396 Eigenvalues --- 0.07801 0.08446 0.09167 0.11778 0.12797 Eigenvalues --- 0.15127 0.15594 0.15855 0.15878 0.15974 Eigenvalues --- 0.16000 0.16002 0.16006 0.16026 0.16087 Eigenvalues --- 0.16144 0.16638 0.18855 0.21147 0.22011 Eigenvalues --- 0.22902 0.23053 0.23412 0.23732 0.23882 Eigenvalues --- 0.24083 0.24512 0.24747 0.24883 0.24980 Eigenvalues --- 0.25069 0.25577 0.25888 0.26090 0.26618 Eigenvalues --- 0.27012 0.29617 0.32551 0.33934 0.34370 Eigenvalues --- 0.34564 0.34911 0.35026 0.35285 0.35293 Eigenvalues --- 0.35312 0.35386 0.35419 0.35593 0.35765 Eigenvalues --- 0.35893 0.36092 0.36417 0.37354 0.40057 Eigenvalues --- 0.40936 0.41341 0.41433 0.41810 0.42358 Eigenvalues --- 0.43630 0.43848 0.44694 0.44848 0.45441 Eigenvalues --- 0.45837 0.46385 0.46606 0.46993 0.48349 Eigenvalues --- 0.48611 0.51424 0.52204 0.52442 0.53067 Eigenvalues --- 0.53599 0.54092 0.55125 0.56476 0.57551 Eigenvalues --- 0.59990 0.67308 1.26219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.72663622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26369 0.73631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 0.00000 0.00000 3.35888 R2 3.18198 -0.00000 -0.00000 0.00000 0.00000 3.18198 R3 2.55214 0.00000 0.00000 -0.00000 0.00000 2.55214 R4 2.60019 0.00000 0.00000 -0.00000 0.00000 2.60019 R5 1.82756 -0.00000 -0.00000 0.00000 -0.00000 1.82756 R6 2.66598 0.00000 0.00000 0.00000 0.00000 2.66598 R7 2.56889 0.00000 0.00000 -0.00000 0.00000 2.56889 R8 2.49557 0.00000 -0.00000 0.00000 0.00000 2.49557 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 -0.00000 -0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 0.00000 -0.00000 0.00000 0.00000 2.71905 R13 2.53760 0.00000 0.00000 -0.00000 0.00000 2.53760 R14 2.52656 -0.00000 -0.00000 0.00000 -0.00000 2.52656 R15 2.19763 0.00000 0.00000 -0.00000 0.00000 2.19763 R16 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92914 0.00000 0.00000 -0.00000 0.00000 2.92914 R19 2.05534 -0.00000 -0.00000 0.00000 0.00000 2.05534 R20 2.06438 -0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94844 -0.00000 -0.00000 0.00000 -0.00000 2.94844 R22 2.79021 0.00000 0.00000 -0.00000 0.00000 2.79021 R23 2.64007 0.00000 -0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 0.00000 -0.00000 0.00000 0.00000 2.63682 R25 2.62394 0.00000 0.00000 -0.00000 0.00000 2.62394 R26 2.04768 0.00000 -0.00000 0.00000 -0.00000 2.04768 R27 2.64146 -0.00000 0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 0.00000 0.00000 -0.00000 0.00000 2.06107 R30 2.58858 -0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 -0.00000 -0.00000 0.00000 -0.00000 2.60970 R32 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R33 2.65719 -0.00000 0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R35 2.77640 -0.00000 -0.00000 0.00000 -0.00000 2.77640 R36 2.64940 -0.00000 -0.00000 0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 -0.00000 0.00000 -0.00000 2.65117 R38 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R40 2.64900 -0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05002 -0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.65066 -0.00000 -0.00000 0.00000 0.00000 2.65066 R43 2.70193 -0.00000 -0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R45 2.05036 -0.00000 -0.00000 0.00000 -0.00000 2.05036 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55084 -0.00000 -0.00000 0.00000 -0.00000 1.55084 A2 1.90292 -0.00000 -0.00000 0.00000 -0.00000 1.90292 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 0.00000 0.00000 0.00000 0.00000 1.78475 A5 1.91695 -0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 0.00000 0.00000 -0.00000 0.00000 2.11052 A7 2.24793 -0.00000 0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 -0.00000 -0.00000 0.00000 -0.00000 1.95546 A9 2.01093 0.00000 -0.00000 0.00000 -0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 0.00000 0.00000 -0.00000 0.00000 1.92481 A13 2.21985 0.00000 0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 -0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A16 1.88106 -0.00000 -0.00000 0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 0.00000 -0.00000 0.00000 1.91698 A18 1.92903 0.00000 -0.00000 0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A20 1.91761 0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 -0.00000 -0.00000 -0.00000 -0.00000 1.82799 A22 1.95608 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 -2.44382 D23 -1.23873 0.00000 0.00000 -0.00000 0.00000 -1.23873 D24 2.93458 -0.00000 0.00000 -0.00000 0.00000 2.93458 D25 0.84582 0.00000 0.00000 -0.00000 0.00000 0.84582 D26 0.01281 0.00000 0.00000 -0.00000 0.00000 0.01281 D27 -3.07380 0.00000 0.00001 -0.00000 0.00000 -3.07380 D28 -0.01189 -0.00000 -0.00000 0.00000 -0.00000 -0.01189 D29 3.14112 -0.00000 -0.00000 0.00000 0.00000 3.14112 D30 1.20705 -0.00000 -0.00000 0.00000 0.00000 1.20705 D31 -0.89110 -0.00000 0.00000 0.00000 0.00000 -0.89110 D32 -2.95694 0.00000 -0.00000 0.00000 0.00000 -2.95694 D33 -2.99504 0.00000 -0.00000 0.00000 0.00000 -2.99504 D34 1.19000 -0.00000 -0.00000 0.00000 0.00000 1.19000 D35 -0.87585 0.00000 -0.00000 0.00000 0.00000 -0.87585 D36 -0.89370 -0.00000 -0.00000 0.00000 0.00000 -0.89370 D37 -2.99185 -0.00000 -0.00000 0.00000 0.00000 -2.99185 D38 1.22549 0.00000 -0.00000 0.00000 0.00000 1.22549 D39 -0.08501 0.00000 -0.00001 0.00000 -0.00000 -0.08501 D40 -3.12102 0.00000 -0.00000 0.00000 -0.00000 -3.12102 D41 1.93259 -0.00000 -0.00001 0.00000 -0.00000 1.93259 D42 -1.10342 -0.00000 -0.00000 0.00000 -0.00000 -1.10342 D43 -2.24580 -0.00000 -0.00001 0.00001 -0.00000 -2.24580 D44 1.00138 -0.00000 -0.00001 0.00000 -0.00000 1.00138 D45 0.14491 0.00000 0.00001 -0.00001 0.00000 0.14492 D46 -3.00558 -0.00000 0.00001 -0.00000 0.00000 -3.00558 D47 -1.89534 0.00000 0.00001 -0.00001 0.00000 -1.89534 D48 1.23735 0.00000 0.00001 -0.00000 0.00000 1.23735 D49 2.30363 0.00000 0.00001 -0.00001 0.00000 2.30363 D50 -0.84687 0.00000 0.00001 -0.00000 0.00000 -0.84687 D51 -3.06592 0.00000 0.00000 -0.00000 -0.00000 -3.06592 D52 0.01342 0.00000 0.00000 -0.00000 0.00000 0.01342 D53 -0.02616 0.00000 -0.00000 -0.00000 -0.00000 -0.02616 D54 3.05318 0.00000 0.00000 0.00000 0.00000 3.05318 D55 0.01758 -0.00000 -0.00000 0.00000 -0.00000 0.01758 D56 3.10871 0.00000 -0.00000 0.00000 0.00000 3.10871 D57 -3.01955 -0.00000 -0.00000 0.00000 -0.00000 -3.01955 D58 0.07157 -0.00000 -0.00000 0.00000 0.00000 0.07158 D59 3.13625 -0.00000 -0.00000 0.00000 -0.00000 3.13624 D60 -0.04811 -0.00000 0.00000 -0.00000 0.00000 -0.04810 D61 0.05479 -0.00000 -0.00000 0.00000 -0.00000 0.05479 D62 -3.12956 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D63 -3.10513 0.00000 -0.00000 0.00000 0.00000 -3.10513 D64 0.07873 0.00000 -0.00000 0.00000 -0.00000 0.07873 D65 0.07982 -0.00000 -0.00000 0.00000 -0.00000 0.07982 D66 -3.01951 -0.00000 -0.00000 0.00000 -0.00000 -3.01951 D67 -0.03502 0.00000 0.00000 -0.00000 0.00000 -0.03502 D68 3.06224 0.00000 0.00000 -0.00000 0.00000 3.06224 D69 3.04960 0.00000 0.00000 -0.00000 0.00000 3.04960 D70 -0.04037 -0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.06220 0.00000 -0.00001 0.00000 -0.00000 0.06220 D72 3.14131 -0.00000 -0.00001 0.00001 -0.00000 3.14131 D73 -3.07063 0.00000 0.00000 0.00000 0.00000 -3.07063 D74 0.00848 0.00000 -0.00000 0.00000 -0.00000 0.00848 D75 0.00556 -0.00000 0.00000 -0.00000 0.00000 0.00557 D76 3.13509 0.00000 -0.00000 -0.00000 -0.00000 3.13509 D77 -3.12244 -0.00000 0.00001 0.00000 0.00001 -3.12244 D78 0.00708 0.00000 0.00000 -0.00000 0.00000 0.00709 D79 -3.01350 0.00000 0.00006 0.00000 0.00006 -3.01343 D80 0.12546 0.00000 0.00006 0.00000 0.00006 0.12552 D81 0.14081 0.00000 0.00006 0.00000 0.00007 0.14088 D82 -3.00342 0.00000 0.00006 0.00000 0.00007 -3.00335 D83 -3.14070 -0.00000 -0.00000 0.00000 0.00000 -3.14070 D84 0.01125 0.00000 0.00000 0.00000 0.00001 0.01126 D85 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D86 -3.12769 0.00000 0.00001 -0.00000 0.00001 -3.12769 D87 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D88 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D89 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00331 D90 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D91 -0.00143 0.00000 -0.00000 0.00000 -0.00000 -0.00143 D92 -3.13951 0.00000 0.00000 -0.00000 0.00000 -3.13951 D93 3.13002 -0.00000 -0.00001 0.00000 -0.00000 3.13002 D94 -0.00806 -0.00000 -0.00000 0.00000 -0.00000 -0.00806 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 -0.00000 -0.00000 0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D101 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 -0.00000 0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 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=-1.932808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180820 5.337589 7.760669 2 9 0 -0.065334 7.398007 1.234122 3 9 0 2.941070 10.139646 4.857080 4 8 0 2.665817 5.910224 5.075261 5 1 0 1.717756 5.731089 5.009072 6 7 0 4.865930 6.190708 1.581529 7 7 0 4.824222 8.209453 2.603028 8 7 0 4.673128 7.214997 3.505711 9 7 0 1.850002 7.718108 8.777660 10 7 0 -0.031883 9.146391 15.999499 11 6 0 4.939197 7.543445 1.468842 12 6 0 4.689479 6.023400 2.879546 13 6 0 4.375559 7.505605 4.883141 14 6 0 2.865279 7.303770 5.167619 15 6 0 2.033319 8.086899 4.105114 16 6 0 1.298530 7.379782 3.150199 17 6 0 0.637452 8.089853 2.156830 18 6 0 0.641856 9.487208 2.121826 19 6 0 1.402794 10.181008 3.048615 20 6 0 2.095274 9.476727 3.997754 21 6 0 2.499606 7.834536 6.496029 22 6 0 2.164476 7.109590 7.622654 23 6 0 1.772727 5.494184 9.386778 24 6 0 1.638390 6.841803 9.765017 25 6 0 1.282459 7.313119 11.110283 26 6 0 1.203282 6.432859 12.198623 27 6 0 0.864335 6.900222 13.459522 28 6 0 0.600941 8.264505 13.644909 29 6 0 0.679948 9.154703 12.563804 30 6 0 1.019230 8.676854 11.308203 31 6 0 0.251994 8.750668 14.943450 32 1 0 5.089524 8.052581 0.526562 33 1 0 4.570686 5.088832 3.406841 34 1 0 1.273428 6.296777 3.125137 35 1 0 0.009659 9.985069 1.385603 36 1 0 2.496902 8.912404 6.617829 37 1 0 1.634143 4.615686 10.003560 38 1 0 1.414563 5.375953 12.075092 39 1 0 0.805606 6.217441 14.300479 40 1 0 0.474692 10.209450 12.714193 41 1 0 1.082937 9.354952 10.464116 42 1 0 4.665403 8.536169 5.075206 43 1 0 4.939803 6.833734 5.533991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203218 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243982 0.000000 5 H 2.817899 4.495362 4.577660 0.967104 0.000000 6 N 6.791126 5.088775 5.479821 4.138276 4.676569 7 N 6.468109 5.141994 3.514635 4.007131 4.645585 8 N 5.276450 5.258007 3.657840 2.862729 3.632671 9 N 2.609708 7.789476 4.735528 4.200209 4.262391 10 N 9.342449 14.868568 11.574908 11.708516 11.641091 11 C 7.215368 5.012143 4.713060 4.565296 5.118159 12 C 5.530738 5.215862 4.889894 2.988173 3.667624 13 C 4.218689 5.748778 2.999435 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576411 3.622363 2.367116 2.465593 2.542943 16 C 5.119122 2.351980 3.637064 2.781175 2.519791 17 C 6.431170 1.350537 4.098739 4.169207 3.855659 18 C 7.168284 2.377582 3.632310 5.061028 4.858207 19 C 6.802021 3.632200 2.374563 4.893068 4.872820 20 C 5.594579 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870021 2.862618 2.397746 2.691991 22 C 1.777442 6.772635 4.175253 2.859901 2.988416 23 C 1.683833 8.571395 6.592686 4.422656 4.384456 24 C 2.564040 8.717122 6.054799 4.890528 4.884567 25 C 3.991201 9.968064 7.059943 6.348487 6.317996 26 C 4.674466 11.079765 8.405857 7.290709 7.242016 27 C 6.054080 12.270798 9.423838 8.632571 8.573523 28 C 6.759226 12.458827 9.285381 9.123882 9.068801 29 C 6.316097 11.489261 8.091747 8.399321 8.358956 30 C 5.008490 10.212680 6.888411 7.015344 6.988885 31 C 8.183020 13.779553 10.530681 10.548736 10.486094 32 H 8.256152 5.244203 5.265461 5.581641 6.070506 33 H 4.972842 5.616554 5.501779 2.662111 3.334494 34 H 4.819912 2.565333 4.533023 2.427169 2.016591 35 H 8.182572 2.592578 4.546231 6.105171 5.843242 36 H 3.766336 6.151646 2.191722 3.379516 3.649099 37 H 2.418793 9.355884 7.662144 5.198876 5.118205 38 H 4.382108 11.126789 8.781953 7.130829 7.081432 39 H 6.740509 13.148459 10.446133 9.415913 9.348732 40 H 7.154250 11.831647 8.235418 9.035356 8.998322 41 H 4.965196 9.504786 5.958797 6.588734 6.579732 42 H 4.859607 6.199130 2.364750 3.300596 4.069578 43 H 3.848185 6.622588 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871207 6.001383 0.000000 10 N 15.511366 14.280233 13.489334 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440890 12 C 1.320596 2.207588 1.346200 6.761835 14.289069 13 C 3.587487 2.428089 1.438859 4.646597 12.070258 14 C 4.254592 3.351842 2.457262 3.772911 11.363028 15 C 4.241192 3.171817 2.843956 4.690660 12.118745 16 C 4.074428 3.663093 3.397271 5.664529 13.038229 17 C 4.670948 4.212177 4.344138 6.741206 13.899056 18 C 5.385317 4.399590 4.830034 6.992099 13.898197 19 C 5.483443 3.973883 4.438608 6.252026 13.071118 20 C 4.930781 3.316384 3.464515 5.099059 12.193269 21 C 5.696838 4.549710 3.748336 2.375159 9.921963 22 C 6.681121 5.786241 4.822205 1.342843 8.896296 23 C 8.424664 7.918559 6.779415 2.307126 7.766808 24 C 8.821021 7.957015 6.966191 1.336998 6.853444 25 C 10.241983 9.258557 8.326811 2.434595 5.384498 26 C 11.233713 10.408791 9.392459 3.711213 4.830688 27 C 12.553999 11.630059 10.662286 4.853897 3.507130 28 C 12.962095 11.822110 10.976680 5.054584 2.592736 29 C 12.120976 10.829845 10.087466 4.215177 3.508672 30 C 10.751102 9.511913 8.738814 2.830729 4.830483 31 C 14.366027 13.171340 12.358260 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335146 33 H 2.152455 3.232440 2.130927 6.569696 14.007943 34 H 3.911527 4.066824 3.542022 5.856930 13.250409 35 H 6.165950 5.273988 5.823753 7.947860 14.638001 36 H 6.195501 4.693526 4.159618 2.551410 9.719323 37 H 9.157278 8.823810 7.629802 3.342820 7.697676 38 H 11.076580 10.458226 9.350648 4.067967 5.631108 39 H 13.351353 12.527879 11.509989 5.817585 3.488095 40 H 12.624162 11.187227 10.554134 4.857423 3.489979 41 H 10.159913 8.781007 8.117159 2.472202 5.650379 42 H 4.212740 2.498726 2.051553 4.722697 11.907016 43 H 4.005109 3.239831 2.080961 4.566221 11.814944 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579837 2.535609 1.560245 0.000000 16 C 4.013503 3.662180 3.533698 2.555477 1.397065 17 C 4.390547 4.605592 4.663428 3.827008 2.396720 18 C 4.761485 5.381018 5.048975 4.357507 2.798297 19 C 4.685997 5.302508 4.400068 3.861028 2.428795 20 C 4.268592 4.461587 3.141486 2.585196 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448997 22 C 6.764371 5.482018 3.542688 2.560474 3.653138 23 C 8.770389 7.150635 5.577032 4.719065 5.889487 24 C 8.956236 7.575529 5.636084 4.780663 5.808678 25 C 10.314174 9.000899 6.955689 6.149850 7.087659 26 C 11.415720 9.958234 8.045520 7.277069 8.302391 27 C 12.680484 11.284345 9.287061 8.539455 9.501562 28 C 12.945927 11.731655 9.570384 8.826929 9.648365 29 C 11.993145 10.939206 8.681568 7.931278 8.632569 30 C 10.651938 9.568375 7.342900 6.557440 7.298007 31 C 14.317554 13.140283 10.943664 10.222018 11.003783 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303741 3.989264 34 H 4.211337 3.435761 3.764977 2.778445 2.177688 35 H 5.501709 6.310896 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918489 2.196932 2.685163 37 H 9.609192 7.878344 6.487347 5.668140 6.855678 38 H 11.384798 9.782757 8.063936 7.316709 8.441127 39 H 13.546061 12.064818 10.153333 9.425046 10.437797 40 H 12.389403 11.489461 9.157123 8.432595 9.002820 41 H 9.953254 9.035048 6.738599 5.952896 6.553479 42 H 3.750511 3.336992 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583847 4.728790 5.031522 4.312029 3.016896 22 C 4.563520 5.759162 6.183086 5.561979 4.329900 23 C 6.532630 7.765211 8.366758 7.891482 6.708671 24 C 6.645355 7.774575 8.149210 7.504390 6.357114 25 C 7.960379 9.010198 9.269811 8.557439 7.478632 26 C 9.098335 10.193302 10.544481 9.889948 8.792897 27 C 10.329600 11.367390 11.631223 10.928884 9.883252 28 C 10.555013 11.489464 11.587844 10.798028 9.837181 29 C 9.599423 10.461396 10.447340 9.597636 8.688156 30 C 8.265193 9.178123 9.229767 8.404189 7.432384 31 C 11.918697 12.809485 12.848678 12.035669 11.123539 32 H 4.659160 4.741320 4.938094 4.948023 4.800302 33 H 4.002664 5.102841 6.035949 6.007839 5.072521 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976113 4.902515 4.897513 3.942806 2.710085 37 H 7.397392 8.639120 9.318695 8.910533 7.740289 38 H 9.147814 10.312181 10.796620 10.225751 9.084223 39 H 11.221530 12.288304 12.611018 11.944495 10.882662 40 H 10.007782 10.769266 10.618277 9.710076 8.896037 41 H 7.578994 8.414864 8.354990 7.468222 6.546259 42 H 4.047063 4.994047 5.080931 4.178180 2.941278 43 H 4.386285 5.611887 6.095584 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800486 3.603184 2.553303 1.469206 0.000000 26 C 6.013712 4.724548 3.018584 2.505791 1.402002 27 C 7.213688 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213390 4.260744 2.791761 29 C 6.470849 5.549889 4.968607 3.755172 2.422225 30 C 5.104706 4.165474 3.793285 2.476326 1.402938 31 C 8.789197 7.742402 6.617697 5.690521 4.221561 32 H 6.510742 7.733024 9.800509 9.936064 11.271899 33 H 4.622915 5.257983 6.614570 7.217872 8.666194 34 H 3.902708 4.656424 6.332583 6.672201 8.049570 35 H 6.077918 7.198085 9.343194 9.096564 10.165075 36 H 1.084731 2.090530 4.458221 3.863836 4.920846 37 H 4.838677 3.488484 1.082305 2.238865 2.936778 38 H 6.192567 4.836535 2.714644 2.745043 2.168160 39 H 8.148256 6.872831 5.059929 4.653361 3.406648 40 H 6.957446 6.195827 5.915261 4.625243 3.407895 41 H 4.479323 3.779588 4.067185 2.667055 2.150912 42 H 2.683599 3.844379 6.017549 5.833354 7.025832 43 H 2.807433 3.484400 5.164178 5.366654 6.685881 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421206 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408198 13.654363 13.866626 12.866787 11.541264 33 H 9.510061 10.866213 11.430740 10.747982 9.376474 34 H 9.074777 10.360069 10.723329 9.879695 8.525957 35 H 11.443965 12.491048 12.393569 11.229024 10.059257 36 H 6.242344 7.315936 7.307140 6.222109 4.923272 37 H 2.882024 4.213714 5.257453 5.297925 4.309674 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194709 9.349931 9.488597 8.505617 7.222507 43 H 7.651118 8.912233 9.309125 8.541166 7.218691 31 32 33 34 35 31 C 0.000000 32 H 15.222867 0.000000 33 H 12.851206 4.165214 0.000000 34 H 12.113523 4.939436 3.522839 0.000000 35 H 13.616082 5.502498 6.990101 4.269262 0.000000 36 H 8.624485 6.675666 5.406545 4.531808 5.891789 37 H 6.588697 10.656706 7.236287 7.090055 10.282918 38 H 4.579055 12.411214 9.229417 8.998307 11.725310 39 H 2.671543 14.540993 11.581060 11.185411 13.476742 40 H 2.673430 13.209356 11.385285 10.387347 11.340351 41 H 4.595656 10.793697 8.953732 7.952945 9.163426 42 H 10.812328 4.593898 3.830999 4.508119 6.114608 43 H 10.685883 5.155808 2.775915 4.419638 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592394 2.217536 0.000000 39 H 8.315433 4.660001 2.455866 0.000000 40 H 6.552657 6.323137 4.965330 4.308358 0.000000 41 H 4.121780 4.793389 4.305537 4.963725 2.482534 42 H 2.687682 6.989091 8.339864 10.265485 8.872206 43 H 3.385755 5.985329 7.572215 9.711988 9.104283 41 42 43 41 H 0.000000 42 H 6.522639 0.000000 43 H 6.748191 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400620 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567190868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119539253 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000057 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2532 349. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2726 1654. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 5 cycles NFock= 5 Conv=0.62D-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 -0.000000426 -0.000000091 -0.000000290 2 9 -0.000000102 0.000001160 -0.000000059 3 9 0.000000511 0.000000156 0.000000401 4 8 -0.000000331 0.000000177 -0.000000250 5 1 -0.000000347 0.000000346 -0.000000251 6 7 -0.000000314 0.000000213 -0.000000193 7 7 0.000000092 0.000000093 0.000000061 8 7 -0.000000076 -0.000000011 -0.000000070 9 7 0.000000044 -0.000000191 0.000000083 10 7 0.000000350 -0.000000810 0.000000232 11 6 -0.000000035 0.000000182 -0.000000015 12 6 -0.000000318 0.000000054 -0.000000253 13 6 -0.000000036 -0.000000138 -0.000000004 14 6 -0.000000094 0.000000058 -0.000000103 15 6 0.000000107 0.000000426 0.000000126 16 6 -0.000000049 0.000000644 0.000000008 17 6 0.000000073 0.000000961 0.000000097 18 6 0.000000332 0.000000999 0.000000265 19 6 0.000000510 0.000000614 0.000000408 20 6 0.000000272 0.000000386 0.000000157 21 6 0.000000027 0.000000024 0.000000070 22 6 -0.000000099 -0.000000134 -0.000000126 23 6 -0.000000391 -0.000000254 -0.000000286 24 6 -0.000000154 -0.000000273 -0.000000117 25 6 -0.000000027 -0.000000410 -0.000000026 26 6 -0.000000192 -0.000000519 -0.000000193 27 6 -0.000000108 -0.000000636 -0.000000084 28 6 0.000000170 -0.000000615 0.000000100 29 6 0.000000336 -0.000000480 0.000000232 30 6 0.000000251 -0.000000411 0.000000145 31 6 0.000000281 -0.000000728 0.000000158 32 1 0.000000050 0.000000307 0.000000048 33 1 -0.000000496 0.000000023 -0.000000353 34 1 -0.000000269 0.000000685 -0.000000170 35 1 0.000000413 0.000001153 0.000000322 36 1 0.000000262 -0.000000026 0.000000193 37 1 -0.000000530 -0.000000306 -0.000000401 38 1 -0.000000387 -0.000000553 -0.000000295 39 1 -0.000000219 -0.000000742 -0.000000171 40 1 0.000000545 -0.000000466 0.000000372 41 1 0.000000367 -0.000000276 0.000000250 42 1 0.000000162 -0.000000239 0.000000105 43 1 -0.000000152 -0.000000353 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001160 RMS 0.000000357 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 0.000000016 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 26 52 DE= 1.05D-11 DEPred=-1.93D-11 R=-5.41D-01 Trust test=-5.41D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00338 0.00550 0.00660 0.01093 Eigenvalues --- 0.01278 0.01455 0.01566 0.01594 0.01796 Eigenvalues --- 0.01829 0.01858 0.01887 0.02019 0.02063 Eigenvalues --- 0.02083 0.02099 0.02124 0.02130 0.02166 Eigenvalues --- 0.02169 0.02183 0.02196 0.02201 0.02247 Eigenvalues --- 0.02287 0.02338 0.02429 0.02452 0.02475 Eigenvalues --- 0.02582 0.03902 0.04630 0.05409 0.05526 Eigenvalues --- 0.05686 0.06501 0.06607 0.07272 0.07432 Eigenvalues --- 0.07842 0.08446 0.09189 0.11756 0.12799 Eigenvalues --- 0.15162 0.15604 0.15863 0.15888 0.15975 Eigenvalues --- 0.16000 0.16002 0.16006 0.16029 0.16092 Eigenvalues --- 0.16144 0.16697 0.18976 0.21165 0.22010 Eigenvalues --- 0.22923 0.23071 0.23418 0.23727 0.23866 Eigenvalues --- 0.24082 0.24548 0.24749 0.24908 0.24975 Eigenvalues --- 0.25073 0.25588 0.25889 0.26083 0.26617 Eigenvalues --- 0.27069 0.29631 0.32546 0.33963 0.34376 Eigenvalues --- 0.34570 0.34912 0.35041 0.35282 0.35293 Eigenvalues --- 0.35311 0.35387 0.35422 0.35594 0.35763 Eigenvalues --- 0.35909 0.36114 0.36418 0.37564 0.40046 Eigenvalues --- 0.40952 0.41324 0.41453 0.41809 0.42358 Eigenvalues --- 0.43578 0.43826 0.44691 0.44903 0.45442 Eigenvalues --- 0.45854 0.46405 0.46609 0.46978 0.48366 Eigenvalues --- 0.48643 0.51415 0.52210 0.52424 0.53041 Eigenvalues --- 0.53626 0.54175 0.55092 0.56461 0.57508 Eigenvalues --- 0.59993 0.67406 1.26189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.99809241D-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: 0.72451 0.27549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 -0.00000 0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 -0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 0.00000 -0.00000 0.00000 0.00000 2.55214 R4 2.60019 0.00000 -0.00000 0.00000 0.00000 2.60019 R5 1.82756 -0.00000 0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 -0.00000 -0.00000 0.00000 -0.00000 2.66598 R7 2.56889 -0.00000 -0.00000 0.00000 -0.00000 2.56889 R8 2.49557 -0.00000 -0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R11 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R12 2.71905 0.00000 -0.00000 0.00000 0.00000 2.71905 R13 2.53760 0.00000 -0.00000 0.00000 0.00000 2.53760 R14 2.52656 -0.00000 0.00000 -0.00000 -0.00000 2.52656 R15 2.19763 0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 0.00000 -0.00000 0.00000 0.00000 2.92914 R19 2.05534 -0.00000 -0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94844 -0.00000 0.00000 -0.00000 -0.00000 2.94844 R22 2.79021 0.00000 -0.00000 0.00000 0.00000 2.79021 R23 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 -0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64146 0.00000 0.00000 0.00000 0.00000 2.64146 R28 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R29 2.06107 0.00000 -0.00000 0.00000 0.00000 2.06107 R30 2.58858 -0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 -0.00000 0.00000 -0.00000 -0.00000 2.60970 R32 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R33 2.65719 -0.00000 0.00000 -0.00000 0.00000 2.65719 R34 2.04526 -0.00000 -0.00000 0.00000 -0.00000 2.04526 R35 2.77640 -0.00000 0.00000 -0.00000 0.00000 2.77640 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 0.00000 -0.00000 0.00000 2.65117 R38 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R39 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R40 2.64900 -0.00000 -0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.65066 -0.00000 -0.00000 -0.00000 -0.00000 2.65066 R43 2.70193 -0.00000 -0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 0.00000 -0.00000 0.00000 -0.00000 2.61847 R45 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90292 0.00000 0.00000 -0.00000 -0.00000 1.90292 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 -0.00000 -0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 -0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 0.00000 -0.00000 0.00000 0.00000 2.11052 A7 2.24793 -0.00000 0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 -0.00000 0.00000 -0.00000 0.00000 1.95546 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 -0.00000 -0.00000 -0.00000 -0.00000 2.12125 A12 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A13 2.21985 0.00000 -0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 0.00000 -0.00000 0.00000 0.00000 1.92933 A16 1.88106 -0.00000 0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 -0.00000 -0.00000 -0.00000 1.91698 A18 1.92903 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A20 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A21 1.82799 -0.00000 0.00000 -0.00000 -0.00000 1.82799 A22 1.95608 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0.00000 0.00147 D4 3.13060 0.00000 0.00000 0.00000 0.00000 3.13060 D5 -2.88269 -0.00000 0.00000 -0.00000 0.00000 -2.88269 D6 -0.81807 0.00000 0.00000 -0.00000 0.00000 -0.81807 D7 1.29506 0.00000 0.00000 0.00000 0.00000 1.29506 D8 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D9 3.13563 -0.00000 0.00000 -0.00000 -0.00000 3.13563 D10 -0.01073 0.00000 -0.00000 0.00000 0.00000 -0.01073 D11 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D12 -0.01168 -0.00000 -0.00000 0.00000 -0.00000 -0.01168 D13 -3.03076 0.00000 -0.00000 0.00000 -0.00000 -3.03076 D14 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12731 -0.00000 0.00000 0.00000 0.00000 -3.12731 D16 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D17 -3.12643 -0.00000 -0.00000 -0.00000 -0.00000 -3.12643 D18 3.02153 -0.00000 0.00000 -0.00000 0.00000 3.02153 D19 -0.11977 -0.00000 -0.00000 -0.00000 -0.00000 -0.11977 D20 1.75482 -0.00000 -0.00000 0.00000 -0.00000 1.75482 D21 -0.35506 -0.00000 -0.00000 0.00000 -0.00000 -0.35507 D22 -2.44382 0.00000 -0.00000 0.00000 -0.00000 -2.44382 D23 -1.23873 -0.00000 -0.00000 0.00000 -0.00000 -1.23873 D24 2.93458 -0.00000 -0.00000 0.00000 -0.00000 2.93458 D25 0.84582 0.00000 -0.00000 0.00000 -0.00000 0.84582 D26 0.01281 -0.00000 -0.00000 -0.00000 -0.00000 0.01281 D27 -3.07380 -0.00000 -0.00000 0.00000 0.00000 -3.07380 D28 -0.01189 0.00000 0.00000 0.00000 0.00000 -0.01189 D29 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D30 1.20705 -0.00000 -0.00000 -0.00000 -0.00000 1.20705 D31 -0.89110 -0.00000 -0.00000 -0.00000 -0.00000 -0.89110 D32 -2.95694 0.00000 -0.00000 -0.00000 -0.00000 -2.95694 D33 -2.99504 -0.00000 -0.00000 -0.00000 -0.00000 -2.99504 D34 1.19000 0.00000 -0.00000 -0.00000 -0.00000 1.19000 D35 -0.87585 0.00000 -0.00000 -0.00000 -0.00000 -0.87585 D36 -0.89370 -0.00000 -0.00000 -0.00000 -0.00000 -0.89370 D37 -2.99185 -0.00000 -0.00000 -0.00000 -0.00000 -2.99185 D38 1.22549 0.00000 -0.00000 -0.00000 -0.00000 1.22549 D39 -0.08501 0.00000 0.00000 -0.00000 -0.00000 -0.08501 D40 -3.12102 0.00000 0.00000 -0.00000 0.00000 -3.12102 D41 1.93259 0.00000 0.00000 -0.00000 -0.00000 1.93259 D42 -1.10342 -0.00000 0.00000 -0.00000 -0.00000 -1.10342 D43 -2.24580 -0.00000 0.00000 -0.00000 -0.00000 -2.24580 D44 1.00138 -0.00000 0.00000 -0.00000 -0.00000 1.00138 D45 0.14492 -0.00000 -0.00000 0.00000 -0.00000 0.14492 D46 -3.00558 -0.00000 -0.00000 -0.00000 -0.00000 -3.00558 D47 -1.89534 -0.00000 -0.00000 0.00000 0.00000 -1.89534 D48 1.23735 -0.00000 -0.00000 0.00000 -0.00000 1.23735 D49 2.30363 -0.00000 -0.00000 0.00000 0.00000 2.30363 D50 -0.84687 -0.00000 -0.00000 0.00000 -0.00000 -0.84687 D51 -3.06592 -0.00000 0.00000 0.00000 0.00000 -3.06592 D52 0.01342 -0.00000 -0.00000 0.00000 0.00000 0.01342 D53 -0.02616 0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05318 0.00000 -0.00000 0.00000 -0.00000 3.05318 D55 0.01758 -0.00000 0.00000 -0.00000 -0.00000 0.01758 D56 3.10871 -0.00000 -0.00000 -0.00000 -0.00000 3.10871 D57 -3.01955 -0.00000 0.00000 -0.00000 -0.00000 -3.01955 D58 0.07158 -0.00000 -0.00000 -0.00000 -0.00000 0.07157 D59 3.13624 -0.00000 0.00000 -0.00000 -0.00000 3.13624 D60 -0.04810 -0.00000 -0.00000 0.00000 0.00000 -0.04810 D61 0.05479 -0.00000 0.00000 -0.00000 -0.00000 0.05479 D62 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D63 -3.10513 0.00000 -0.00000 0.00000 0.00000 -3.10513 D64 0.07873 0.00000 0.00000 -0.00000 -0.00000 0.07873 D65 0.07982 -0.00000 0.00000 -0.00000 -0.00000 0.07982 D66 -3.01951 -0.00000 0.00000 -0.00000 -0.00000 -3.01951 D67 -0.03502 0.00000 -0.00000 0.00000 0.00000 -0.03502 D68 3.06224 0.00000 -0.00000 0.00000 0.00000 3.06224 D69 3.04960 0.00000 -0.00000 0.00000 0.00000 3.04960 D70 -0.04037 -0.00000 0.00000 -0.00000 0.00000 -0.04037 D71 0.06220 -0.00000 0.00000 -0.00000 -0.00000 0.06220 D72 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D73 -3.07063 -0.00000 -0.00000 0.00000 0.00000 -3.07063 D74 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D75 0.00557 0.00000 -0.00000 -0.00000 -0.00000 0.00556 D76 3.13509 0.00000 0.00000 0.00000 0.00000 3.13509 D77 -3.12244 -0.00000 -0.00000 -0.00000 -0.00000 -3.12244 D78 0.00709 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D79 -3.01343 -0.00000 -0.00002 0.00000 -0.00002 -3.01345 D80 0.12552 -0.00000 -0.00002 0.00000 -0.00002 0.12550 D81 0.14088 -0.00000 -0.00002 -0.00000 -0.00002 0.14086 D82 -3.00335 -0.00000 -0.00002 -0.00000 -0.00002 -3.00337 D83 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D84 0.01126 -0.00000 -0.00000 0.00000 -0.00000 0.01126 D85 0.00354 0.00000 -0.00000 0.00000 -0.00000 0.00354 D86 -3.12769 0.00000 -0.00000 0.00000 -0.00000 -3.12769 D87 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D88 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D89 -0.00331 0.00000 0.00000 -0.00000 0.00000 -0.00330 D90 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D91 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D92 -3.13951 -0.00000 -0.00000 0.00000 -0.00000 -3.13951 D93 3.13002 -0.00000 0.00000 -0.00000 0.00000 3.13002 D94 -0.00806 -0.00000 0.00000 -0.00000 0.00000 -0.00806 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13715 -0.00000 0.00000 -0.00000 0.00000 3.13715 D98 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D101 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D102 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 -0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.257066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180821 5.337590 7.760669 2 9 0 -0.065331 7.397998 1.234118 3 9 0 2.941060 10.139648 4.857079 4 8 0 2.665820 5.910225 5.075261 5 1 0 1.717759 5.731087 5.009071 6 7 0 4.865936 6.190712 1.581533 7 7 0 4.824220 8.209457 2.603029 8 7 0 4.673129 7.215002 3.505713 9 7 0 1.849998 7.718107 8.777659 10 7 0 -0.031875 9.146392 15.999501 11 6 0 4.939199 7.543449 1.468843 12 6 0 4.689485 6.023404 2.879549 13 6 0 4.375557 7.505610 4.883143 14 6 0 2.865277 7.303771 5.167619 15 6 0 2.033316 8.086897 4.105113 16 6 0 1.298531 7.379777 3.150198 17 6 0 0.637451 8.089846 2.156827 18 6 0 0.641852 9.487201 2.121822 19 6 0 1.402786 10.181004 3.048612 20 6 0 2.095267 9.476726 3.997752 21 6 0 2.499602 7.834536 6.496029 22 6 0 2.164474 7.109590 7.622653 23 6 0 1.772728 5.494184 9.386778 24 6 0 1.638388 6.841803 9.765017 25 6 0 1.282458 7.313118 11.110283 26 6 0 1.203264 6.432855 12.198619 27 6 0 0.864318 6.900219 13.459519 28 6 0 0.600944 8.264505 13.644910 29 6 0 0.679969 9.154706 12.563808 30 6 0 1.019248 8.676856 11.308207 31 6 0 0.252000 8.750669 14.943452 32 1 0 5.089526 8.052585 0.526564 33 1 0 4.570694 5.088836 3.406845 34 1 0 1.273432 6.296772 3.125136 35 1 0 0.009654 9.985060 1.385597 36 1 0 2.496895 8.912404 6.617828 37 1 0 1.634148 4.615686 10.003560 38 1 0 1.414528 5.375947 12.075086 39 1 0 0.805576 6.217435 14.300473 40 1 0 0.474728 10.209456 12.714200 41 1 0 1.082969 9.354957 10.464123 42 1 0 4.665398 8.536176 5.075207 43 1 0 4.939802 6.833742 5.533994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203218 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817899 4.495361 4.577660 0.967104 0.000000 6 N 6.791126 5.088775 5.479822 4.138276 4.676569 7 N 6.468109 5.141993 3.514637 4.007130 4.645585 8 N 5.276450 5.258006 3.657841 2.862728 3.632671 9 N 2.609708 7.789478 4.735527 4.200209 4.262392 10 N 9.342449 14.868575 11.574906 11.708516 11.641094 11 C 7.215368 5.012143 4.713062 4.565296 5.118158 12 C 5.530738 5.215862 4.889895 2.988173 3.667624 13 C 4.218689 5.748778 2.999436 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576411 3.622363 2.367116 2.465593 2.542943 16 C 5.119122 2.351980 3.637064 2.781175 2.519790 17 C 6.431170 1.350537 4.098739 4.169207 3.855659 18 C 7.168284 2.377582 3.632310 5.061028 4.858207 19 C 6.802021 3.632200 2.374563 4.893068 4.872819 20 C 5.594579 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870021 2.862617 2.397746 2.691992 22 C 1.777442 6.772635 4.175252 2.859901 2.988417 23 C 1.683833 8.571396 6.592685 4.422655 4.384457 24 C 2.564040 8.717124 6.054799 4.890528 4.884569 25 C 3.991201 9.968068 7.059942 6.348487 6.317998 26 C 4.674466 11.079762 8.405858 7.290710 7.242015 27 C 6.054080 12.270797 9.423838 8.632571 8.573523 28 C 6.759226 12.458833 9.285379 9.123883 9.068803 29 C 6.316097 11.489272 8.091743 8.399321 8.358961 30 C 5.008491 10.212691 6.888408 7.015345 6.988890 31 C 8.183021 13.779559 10.530680 10.548736 10.486098 32 H 8.256152 5.244203 5.265463 5.581640 6.070505 33 H 4.972842 5.616555 5.501780 2.662111 3.334494 34 H 4.819912 2.565333 4.533023 2.427169 2.016591 35 H 8.182572 2.592578 4.546231 6.105171 5.843241 36 H 3.766336 6.151647 2.191722 3.379516 3.649100 37 H 2.418793 9.355886 7.662143 5.198876 5.118206 38 H 4.382108 11.126781 8.781956 7.130829 7.081429 39 H 6.740509 13.148454 10.446134 9.415913 9.348730 40 H 7.154251 11.831663 8.235412 9.035357 8.998329 41 H 4.965197 9.504803 5.958790 6.588735 6.579740 42 H 4.859607 6.199129 2.364750 3.300596 4.069578 43 H 3.848185 6.622588 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001383 0.000000 10 N 15.511364 14.280230 13.489331 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440888 12 C 1.320596 2.207588 1.346200 6.761834 14.289066 13 C 3.587487 2.428089 1.438859 4.646597 12.070254 14 C 4.254592 3.351842 2.457262 3.772911 11.363028 15 C 4.241193 3.171817 2.843957 4.690661 12.118746 16 C 4.074429 3.663093 3.397271 5.664530 13.038232 17 C 4.670949 4.212177 4.344138 6.741207 13.899061 18 C 5.385318 4.399590 4.830035 6.992101 13.898202 19 C 5.483445 3.973884 4.438609 6.252027 13.071121 20 C 4.930782 3.316384 3.464515 5.099060 12.193270 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822205 1.342843 8.896296 23 C 8.424663 7.918558 6.779415 2.307126 7.766809 24 C 8.821021 7.957014 6.966191 1.336998 6.853444 25 C 10.241982 9.258557 8.326809 2.434595 5.384498 26 C 11.233714 10.408794 9.392461 3.711214 4.830688 27 C 12.554000 11.630061 10.662288 4.853898 3.507130 28 C 12.962093 11.822108 10.976678 5.054584 2.592736 29 C 12.120972 10.829840 10.087461 4.215176 3.508672 30 C 10.751098 9.511908 8.738808 2.830727 4.830483 31 C 14.366025 13.171338 12.358257 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569695 14.007940 34 H 3.911527 4.066823 3.542022 5.856931 13.250413 35 H 6.165951 5.273988 5.823753 7.947862 14.638007 36 H 6.195502 4.693526 4.159618 2.551410 9.719322 37 H 9.157276 8.823809 7.629801 3.342820 7.697678 38 H 11.076584 10.458233 9.350655 4.067969 5.631108 39 H 13.351355 12.527883 11.509993 5.817586 3.488095 40 H 12.624156 11.187219 10.554125 4.857422 3.489979 41 H 10.159907 8.780998 8.117150 2.472200 5.650379 42 H 4.212740 2.498726 2.051553 4.722697 11.907012 43 H 4.005109 3.239831 2.080960 4.566219 11.814938 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194110 1.550036 0.000000 15 C 3.960986 3.579838 2.535609 1.560245 0.000000 16 C 4.013503 3.662181 3.533698 2.555477 1.397065 17 C 4.390547 4.605593 4.663428 3.827008 2.396720 18 C 4.761486 5.381019 5.048975 4.357507 2.798297 19 C 4.685998 5.302509 4.400068 3.861028 2.428795 20 C 4.268593 4.461588 3.141486 2.585195 1.395345 21 C 5.595441 4.599425 2.495756 1.476517 2.448997 22 C 6.764371 5.482017 3.542688 2.560474 3.653139 23 C 8.770389 7.150634 5.577032 4.719065 5.889487 24 C 8.956236 7.575529 5.636083 4.780663 5.808678 25 C 10.314173 9.000898 6.955688 6.149850 7.087660 26 C 11.415723 9.958235 8.045523 7.277070 8.302390 27 C 12.680485 11.284346 9.287062 8.539455 9.501562 28 C 12.945925 11.731653 9.570381 8.826929 9.648366 29 C 11.993141 10.939202 8.681561 7.931276 8.632571 30 C 10.651934 9.568370 7.342893 6.557439 7.298010 31 C 14.317552 13.140281 10.943661 10.222017 11.003784 32 H 1.081531 3.132754 4.448451 5.200711 4.706125 33 H 3.149090 1.079615 2.838720 3.303742 3.989264 34 H 4.211336 3.435761 3.764977 2.778445 2.177688 35 H 5.501709 6.310897 6.118954 5.444959 3.885099 36 H 5.860967 5.208502 2.918488 2.196932 2.685164 37 H 9.609191 7.878342 6.487346 5.668140 6.855678 38 H 11.384803 9.782761 8.063944 7.316712 8.441126 39 H 13.546065 12.064820 10.153338 9.425047 10.437797 40 H 12.389397 11.489454 9.157113 8.432593 9.002824 41 H 9.953247 9.035041 6.738588 5.952893 6.553484 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786643 1.092423 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728790 5.031523 4.312030 3.016896 22 C 4.563520 5.759163 6.183086 5.561979 4.329900 23 C 6.532630 7.765211 8.366759 7.891482 6.708671 24 C 6.645356 7.774577 8.149211 7.504390 6.357115 25 C 7.960381 9.010200 9.269813 8.557441 7.478633 26 C 9.098334 10.193299 10.544480 9.889948 8.792897 27 C 10.329600 11.367389 11.631223 10.928884 9.883252 28 C 10.555016 11.489469 11.587848 10.798031 9.837182 29 C 9.599430 10.461405 10.447348 9.597641 8.688158 30 C 8.265200 9.178132 9.229775 8.404194 7.432386 31 C 11.918700 12.809490 12.848683 12.035672 11.123540 32 H 4.659160 4.741320 4.938094 4.948024 4.800303 33 H 4.002665 5.102842 6.035950 6.007840 5.072522 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942807 2.710086 37 H 7.397393 8.639121 9.318696 8.910533 7.740289 38 H 9.147809 10.312175 10.796615 10.225749 9.084223 39 H 11.221528 12.288300 12.611015 11.944493 10.882662 40 H 10.007791 10.769278 10.618289 9.710083 8.896040 41 H 7.579005 8.414877 8.355002 7.468229 6.546261 42 H 4.047062 4.994047 5.080930 4.178179 2.941278 43 H 4.386285 5.611887 6.095583 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469206 0.000000 26 C 6.013713 4.724549 3.018583 2.505791 1.402002 27 C 7.213689 5.983581 4.403335 3.775175 2.421619 28 C 7.409203 6.328193 5.213391 4.260744 2.791762 29 C 6.470847 5.549889 4.968608 3.755173 2.422225 30 C 5.104705 4.165473 3.793286 2.476326 1.402938 31 C 8.789196 7.742402 6.617698 5.690521 4.221561 32 H 6.510742 7.733024 9.800508 9.936064 11.271898 33 H 4.622915 5.257983 6.614569 7.217871 8.666192 34 H 3.902708 4.656425 6.332583 6.672202 8.049572 35 H 6.077919 7.198086 9.343195 9.096566 10.165078 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936778 38 H 6.192570 4.836537 2.714642 2.745043 2.168160 39 H 8.148257 6.872832 5.059928 4.653361 3.406648 40 H 6.957444 6.195826 5.915263 4.625243 3.407895 41 H 4.479320 3.779587 4.067186 2.667055 2.150912 42 H 2.683599 3.844379 6.017549 5.833353 7.025831 43 H 2.807432 3.484400 5.164177 5.366653 6.685878 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408200 13.654364 13.866625 12.866783 11.541261 33 H 9.510062 10.866213 11.430738 10.747977 9.376469 34 H 9.074775 10.360068 10.723333 9.879702 8.525964 35 H 11.443964 12.491048 12.393574 11.229034 10.059267 36 H 6.242345 7.315937 7.307140 6.222107 4.923269 37 H 2.882022 4.213714 5.257454 5.297927 4.309676 38 H 1.084872 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194714 9.349933 9.488593 8.505608 7.222498 43 H 7.651122 8.912235 9.309121 8.541156 7.218680 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851204 4.165214 0.000000 34 H 12.113527 4.939436 3.522840 0.000000 35 H 13.616089 5.502499 6.990102 4.269262 0.000000 36 H 8.624484 6.675667 5.406545 4.531809 5.891790 37 H 6.588699 10.656705 7.236285 7.090056 10.282920 38 H 4.579055 12.411219 9.229421 8.998301 11.725304 39 H 2.671543 14.540996 11.581061 11.185408 13.476739 40 H 2.673430 13.209351 11.385278 10.387357 11.340366 41 H 4.595656 10.793691 8.953725 7.952956 9.163442 42 H 10.812324 4.593898 3.830999 4.508119 6.114608 43 H 10.685878 5.155808 2.775915 4.419638 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592398 2.217532 0.000000 39 H 8.315434 4.659999 2.455865 0.000000 40 H 6.552653 6.323139 4.965330 4.308358 0.000000 41 H 4.121775 4.793392 4.305537 4.963725 2.482534 42 H 2.687681 6.989090 8.339874 10.265491 8.872193 43 H 3.385754 5.985328 7.572226 9.711993 9.104268 41 42 43 41 H 0.000000 42 H 6.522624 0.000000 43 H 6.748175 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400621 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566873814 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119222273 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2070 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2352 1511. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 5 cycles NFock= 5 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 -0.000000427 -0.000000098 -0.000000326 2 9 -0.000000078 0.000001192 -0.000000016 3 9 0.000000458 0.000000109 0.000000314 4 8 -0.000000345 0.000000167 -0.000000231 5 1 -0.000000365 0.000000341 -0.000000248 6 7 -0.000000302 0.000000213 -0.000000215 7 7 0.000000092 0.000000065 0.000000076 8 7 -0.000000099 -0.000000026 -0.000000069 9 7 0.000000005 -0.000000182 0.000000025 10 7 0.000000353 -0.000000817 0.000000218 11 6 -0.000000040 0.000000215 -0.000000043 12 6 -0.000000328 0.000000072 -0.000000196 13 6 -0.000000014 -0.000000144 -0.000000011 14 6 -0.000000079 0.000000059 -0.000000040 15 6 0.000000075 0.000000450 0.000000060 16 6 -0.000000066 0.000000670 -0.000000030 17 6 0.000000074 0.000000911 0.000000086 18 6 0.000000334 0.000000964 0.000000258 19 6 0.000000510 0.000000628 0.000000407 20 6 0.000000338 0.000000447 0.000000254 21 6 0.000000057 0.000000006 0.000000048 22 6 -0.000000048 -0.000000119 -0.000000107 23 6 -0.000000387 -0.000000270 -0.000000273 24 6 -0.000000100 -0.000000283 -0.000000074 25 6 -0.000000028 -0.000000392 -0.000000034 26 6 -0.000000187 -0.000000530 -0.000000142 27 6 -0.000000079 -0.000000655 -0.000000086 28 6 0.000000181 -0.000000627 0.000000073 29 6 0.000000330 -0.000000476 0.000000205 30 6 0.000000226 -0.000000380 0.000000159 31 6 0.000000262 -0.000000709 0.000000209 32 1 0.000000049 0.000000308 0.000000041 33 1 -0.000000500 0.000000014 -0.000000355 34 1 -0.000000271 0.000000682 -0.000000173 35 1 0.000000412 0.000001166 0.000000328 36 1 0.000000249 -0.000000035 0.000000173 37 1 -0.000000558 -0.000000328 -0.000000398 38 1 -0.000000388 -0.000000560 -0.000000293 39 1 -0.000000214 -0.000000741 -0.000000175 40 1 0.000000531 -0.000000464 0.000000368 41 1 0.000000353 -0.000000275 0.000000247 42 1 0.000000170 -0.000000228 0.000000112 43 1 -0.000000157 -0.000000340 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001192 RMS 0.000000356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000011 Search for a local minimum. Step number 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 26 53 DE= -2.36D-11 DEPred=-2.26D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00317 0.00550 0.00676 0.01097 Eigenvalues --- 0.01280 0.01448 0.01564 0.01575 0.01796 Eigenvalues --- 0.01829 0.01848 0.01889 0.02017 0.02063 Eigenvalues --- 0.02085 0.02100 0.02125 0.02129 0.02166 Eigenvalues --- 0.02167 0.02183 0.02196 0.02201 0.02232 Eigenvalues --- 0.02284 0.02341 0.02429 0.02452 0.02475 Eigenvalues --- 0.02584 0.03915 0.04634 0.05409 0.05512 Eigenvalues --- 0.05690 0.06515 0.06594 0.07287 0.07400 Eigenvalues --- 0.07813 0.08446 0.09174 0.11779 0.12800 Eigenvalues --- 0.15145 0.15590 0.15856 0.15885 0.15974 Eigenvalues --- 0.15999 0.16002 0.16006 0.16027 0.16089 Eigenvalues --- 0.16145 0.16636 0.18829 0.21200 0.22011 Eigenvalues --- 0.22923 0.23060 0.23406 0.23730 0.23890 Eigenvalues --- 0.24086 0.24541 0.24748 0.24899 0.24978 Eigenvalues --- 0.25074 0.25595 0.25890 0.26094 0.26612 Eigenvalues --- 0.27045 0.29628 0.32547 0.33955 0.34374 Eigenvalues --- 0.34572 0.34912 0.35029 0.35285 0.35293 Eigenvalues --- 0.35312 0.35387 0.35423 0.35594 0.35764 Eigenvalues --- 0.35901 0.36102 0.36419 0.37427 0.40063 Eigenvalues --- 0.40961 0.41359 0.41461 0.41810 0.42358 Eigenvalues --- 0.43648 0.43808 0.44700 0.44884 0.45444 Eigenvalues --- 0.45852 0.46398 0.46610 0.46995 0.48356 Eigenvalues --- 0.48638 0.51426 0.52207 0.52467 0.53076 Eigenvalues --- 0.53602 0.54104 0.55164 0.56477 0.57572 Eigenvalues --- 0.59988 0.67390 1.26223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.18075075D-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: 0.50125 0.49875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 0.00000 0.00000 0.00000 0.00000 3.18198 R3 2.55214 0.00000 -0.00000 0.00000 0.00000 2.55214 R4 2.60019 -0.00000 -0.00000 0.00000 -0.00000 2.60019 R5 1.82756 -0.00000 0.00000 -0.00000 0.00000 1.82756 R6 2.66598 -0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 0.00000 0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 0.00000 0.00000 -0.00000 0.00000 2.49557 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 0.00000 -0.00000 0.00000 0.00000 2.49499 R11 2.54395 -0.00000 -0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 -0.00000 -0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 0.00000 -0.00000 0.00000 0.00000 2.53760 R14 2.52656 0.00000 0.00000 -0.00000 0.00000 2.52656 R15 2.19763 -0.00000 -0.00000 0.00000 -0.00000 2.19763 R16 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R17 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R18 2.92914 -0.00000 -0.00000 0.00000 -0.00000 2.92914 R19 2.05534 0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 -0.00000 -0.00000 -0.00000 2.06438 R21 2.94844 0.00000 0.00000 -0.00000 0.00000 2.94844 R22 2.79021 -0.00000 -0.00000 0.00000 -0.00000 2.79021 R23 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 -0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 0.00000 -0.00000 -0.00000 -0.00000 2.04768 R27 2.64146 0.00000 -0.00000 0.00000 0.00000 2.64146 R28 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R29 2.06107 0.00000 -0.00000 0.00000 0.00000 2.06107 R30 2.58858 -0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 -0.00000 0.00000 -0.00000 -0.00000 2.60970 R32 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R33 2.65719 0.00000 -0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04526 R35 2.77640 0.00000 -0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 0.00000 -0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 -0.00000 -0.00000 0.00000 0.00000 2.62065 R39 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R40 2.64900 0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.65066 0.00000 0.00000 -0.00000 0.00000 2.65066 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61847 -0.00000 0.00000 0.00000 0.00000 2.61847 R45 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R46 2.04960 -0.00000 0.00000 -0.00000 0.00000 2.04960 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.90292 0.00000 0.00000 0.00000 0.00000 1.90292 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78475 0.00000 0.00000 -0.00000 0.00000 1.78475 A5 1.91695 0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 0.00000 -0.00000 0.00000 0.00000 2.11052 A7 2.24793 -0.00000 0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 0.00000 -0.00000 -0.00000 -0.00000 1.95546 A9 2.01093 -0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A11 2.12125 0.00000 0.00000 -0.00000 0.00000 2.12125 A12 1.92481 -0.00000 -0.00000 0.00000 -0.00000 1.92481 A13 2.21985 0.00000 -0.00000 0.00000 -0.00000 2.21985 A14 2.13853 0.00000 0.00000 -0.00000 0.00000 2.13853 A15 1.92933 -0.00000 -0.00000 0.00000 -0.00000 1.92933 A16 1.88106 0.00000 0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 0.00000 0.00000 -0.00000 0.00000 1.91698 A18 1.92903 0.00000 0.00000 -0.00000 0.00000 1.92903 A19 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A20 1.91761 -0.00000 -0.00000 0.00000 0.00000 1.91761 A21 1.82799 0.00000 0.00000 0.00000 0.00000 1.82799 A22 1.95608 0.00000 -0.00000 -0.00000 -0.00000 1.95608 A23 1.95948 -0.00000 -0.00000 0.00000 0.00000 1.95948 A24 1.90626 -0.00000 -0.00000 -0.00000 -0.00000 1.90626 A25 1.93866 0.00000 0.00000 -0.00000 0.00000 1.93866 A26 1.87569 0.00000 -0.00000 0.00000 -0.00000 1.87569 A27 2.08503 0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12782 -0.00000 -0.00000 0.00000 0.00000 2.12782 A29 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 A30 2.07210 -0.00000 0.00000 -0.00000 -0.00000 2.07210 A31 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A32 2.07548 0.00000 -0.00000 -0.00000 -0.00000 2.07548 A33 2.06526 0.00000 0.00000 0.00000 0.00000 2.06526 A34 2.09052 0.00000 -0.00000 0.00000 -0.00000 2.09052 A35 2.12661 -0.00000 0.00000 -0.00000 -0.00000 2.12661 A36 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A37 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 A38 2.14283 0.00000 -0.00000 0.00000 0.00000 2.14283 A39 2.07568 0.00000 -0.00000 0.00000 0.00000 2.07568 A40 2.04780 -0.00000 0.00000 -0.00000 0.00000 2.04780 A41 2.08952 0.00000 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A60 2.07083 -0.00000 0.00000 -0.00000 0.00000 2.07083 A61 2.08767 -0.00000 -0.00000 -0.00000 -0.00000 2.08767 A62 2.10128 0.00000 -0.00000 0.00000 0.00000 2.10128 A63 2.09423 -0.00000 0.00000 -0.00000 0.00000 2.09423 A64 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A65 2.09081 -0.00000 -0.00000 0.00000 -0.00000 2.09081 A66 2.09202 -0.00000 -0.00000 -0.00000 -0.00000 2.09202 A67 2.08673 -0.00000 -0.00000 -0.00000 -0.00000 2.08673 A68 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A69 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A70 2.10482 0.00000 -0.00000 0.00000 -0.00000 2.10482 A71 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A72 2.09900 -0.00000 0.00000 -0.00000 0.00000 2.09900 A73 3.14188 -0.00000 -0.00000 0.00000 -0.00000 3.14188 A74 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D1 -0.00816 -0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D2 3.07558 -0.00000 0.00000 -0.00000 0.00000 3.07558 D3 0.00147 0.00000 -0.00000 0.00000 0.00000 0.00147 D4 3.13060 -0.00000 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0.00000 0.00000 -2.44382 D23 -1.23873 0.00000 0.00000 0.00000 0.00000 -1.23873 D24 2.93458 0.00000 0.00000 0.00000 0.00000 2.93458 D25 0.84582 -0.00000 0.00000 0.00000 0.00000 0.84582 D26 0.01281 0.00000 0.00000 0.00000 0.00000 0.01281 D27 -3.07380 0.00000 -0.00000 0.00000 0.00000 -3.07380 D28 -0.01189 -0.00000 -0.00000 -0.00000 -0.00000 -0.01189 D29 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D30 1.20705 0.00000 0.00000 -0.00000 0.00000 1.20705 D31 -0.89110 -0.00000 0.00000 -0.00000 0.00000 -0.89110 D32 -2.95694 -0.00000 0.00000 -0.00000 0.00000 -2.95694 D33 -2.99504 -0.00000 0.00000 -0.00000 0.00000 -2.99504 D34 1.19000 -0.00000 0.00000 -0.00000 0.00000 1.19000 D35 -0.87585 -0.00000 0.00000 -0.00000 0.00000 -0.87585 D36 -0.89370 0.00000 0.00000 -0.00000 0.00000 -0.89370 D37 -2.99185 0.00000 0.00000 -0.00000 0.00000 -2.99185 D38 1.22549 0.00000 0.00000 -0.00000 0.00000 1.22549 D39 -0.08501 0.00000 0.00000 -0.00000 0.00000 -0.08501 D40 -3.12102 0.00000 -0.00000 0.00000 0.00000 -3.12102 D41 1.93259 0.00000 0.00000 -0.00000 0.00000 1.93259 D42 -1.10342 0.00000 0.00000 0.00000 0.00000 -1.10342 D43 -2.24580 0.00000 0.00000 -0.00000 0.00000 -2.24580 D44 1.00138 0.00000 0.00000 -0.00000 0.00000 1.00138 D45 0.14492 0.00000 0.00000 0.00000 0.00000 0.14492 D46 -3.00558 0.00000 0.00000 -0.00000 0.00000 -3.00558 D47 -1.89534 0.00000 -0.00000 0.00000 0.00000 -1.89534 D48 1.23735 0.00000 0.00000 -0.00000 0.00000 1.23735 D49 2.30363 0.00000 -0.00000 0.00000 0.00000 2.30363 D50 -0.84687 0.00000 0.00000 -0.00000 0.00000 -0.84687 D51 -3.06592 0.00000 -0.00000 0.00000 -0.00000 -3.06592 D52 0.01342 0.00000 -0.00000 0.00000 -0.00000 0.01342 D53 -0.02616 -0.00000 -0.00000 0.00000 -0.00000 -0.02616 D54 3.05318 -0.00000 0.00000 -0.00000 -0.00000 3.05318 D55 0.01758 0.00000 0.00000 -0.00000 0.00000 0.01758 D56 3.10871 -0.00000 0.00000 -0.00000 0.00000 3.10871 D57 -3.01955 0.00000 0.00000 -0.00000 0.00000 -3.01955 D58 0.07157 0.00000 0.00000 -0.00000 -0.00000 0.07157 D59 3.13624 0.00000 0.00000 -0.00000 0.00000 3.13624 D60 -0.04810 0.00000 -0.00000 0.00000 0.00000 -0.04810 D61 0.05479 0.00000 0.00000 0.00000 0.00000 0.05479 D62 -3.12956 0.00000 -0.00000 0.00000 -0.00000 -3.12956 D63 -3.10513 -0.00000 -0.00000 -0.00000 -0.00000 -3.10513 D64 0.07873 0.00000 0.00000 -0.00000 0.00000 0.07873 D65 0.07982 -0.00000 0.00000 -0.00000 0.00000 0.07982 D66 -3.01951 0.00000 0.00000 -0.00000 0.00000 -3.01951 D67 -0.03502 -0.00000 -0.00000 0.00000 -0.00000 -0.03502 D68 3.06224 -0.00000 -0.00000 0.00000 -0.00000 3.06224 D69 3.04960 -0.00000 -0.00000 0.00000 -0.00000 3.04960 D70 -0.04037 0.00000 -0.00000 0.00000 0.00000 -0.04037 D71 0.06220 0.00000 0.00000 0.00000 0.00000 0.06220 D72 3.14131 0.00000 0.00000 -0.00000 0.00000 3.14131 D73 -3.07063 0.00000 -0.00000 0.00000 0.00000 -3.07063 D74 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D75 0.00556 -0.00000 0.00000 -0.00000 0.00000 0.00556 D76 3.13509 -0.00000 -0.00000 0.00000 -0.00000 3.13509 D77 -3.12244 0.00000 0.00000 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-0.00095 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 0.00000 -0.00000 -0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 -0.00000 0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 -0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 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 0.000005 0.000004 NO Predicted change in Energy=-1.156458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180820 5.337590 7.760669 2 9 0 -0.065332 7.398002 1.234119 3 9 0 2.941064 10.139647 4.857080 4 8 0 2.665818 5.910224 5.075261 5 1 0 1.717757 5.731088 5.009072 6 7 0 4.865933 6.190710 1.581531 7 7 0 4.824221 8.209455 2.603029 8 7 0 4.673128 7.215000 3.505713 9 7 0 1.849999 7.718107 8.777659 10 7 0 -0.031879 9.146391 15.999500 11 6 0 4.939198 7.543447 1.468843 12 6 0 4.689482 6.023402 2.879548 13 6 0 4.375557 7.505608 4.883142 14 6 0 2.865277 7.303771 5.167619 15 6 0 2.033317 8.086898 4.105113 16 6 0 1.298530 7.379779 3.150198 17 6 0 0.637452 8.089850 2.156828 18 6 0 0.641854 9.487204 2.121823 19 6 0 1.402790 10.181006 3.048613 20 6 0 2.095270 9.476726 3.997753 21 6 0 2.499604 7.834536 6.496029 22 6 0 2.164475 7.109590 7.622654 23 6 0 1.772727 5.494184 9.386778 24 6 0 1.638389 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203273 6.432857 12.198621 27 6 0 0.864327 6.900220 13.459521 28 6 0 0.600942 8.264505 13.644910 29 6 0 0.679959 9.154705 12.563806 30 6 0 1.019239 8.676855 11.308205 31 6 0 0.251997 8.750668 14.943451 32 1 0 5.089525 8.052583 0.526563 33 1 0 4.570690 5.088834 3.406843 34 1 0 1.273430 6.296775 3.125136 35 1 0 0.009657 9.985065 1.385599 36 1 0 2.496898 8.912404 6.617828 37 1 0 1.634146 4.615686 10.003560 38 1 0 1.414546 5.375950 12.075089 39 1 0 0.805592 6.217438 14.300476 40 1 0 0.474710 10.209453 12.714197 41 1 0 1.082953 9.354954 10.464120 42 1 0 4.665400 8.536173 5.075207 43 1 0 4.939802 6.833738 5.533993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203218 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817899 4.495361 4.577660 0.967104 0.000000 6 N 6.791126 5.088775 5.479822 4.138276 4.676569 7 N 6.468109 5.141993 3.514636 4.007131 4.645585 8 N 5.276450 5.258006 3.657841 2.862728 3.632671 9 N 2.609708 7.789477 4.735527 4.200209 4.262392 10 N 9.342449 14.868573 11.574907 11.708516 11.641093 11 C 7.215368 5.012142 4.713061 4.565296 5.118158 12 C 5.530738 5.215862 4.889894 2.988173 3.667624 13 C 4.218688 5.748778 2.999435 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576411 3.622363 2.367116 2.465593 2.542943 16 C 5.119122 2.351980 3.637064 2.781175 2.519790 17 C 6.431170 1.350537 4.098739 4.169207 3.855659 18 C 7.168284 2.377582 3.632310 5.061028 4.858207 19 C 6.802021 3.632200 2.374563 4.893068 4.872819 20 C 5.594579 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870021 2.862617 2.397746 2.691992 22 C 1.777442 6.772635 4.175253 2.859901 2.988417 23 C 1.683833 8.571396 6.592686 4.422656 4.384457 24 C 2.564040 8.717124 6.054799 4.890528 4.884568 25 C 3.991201 9.968067 7.059942 6.348487 6.317997 26 C 4.674466 11.079764 8.405857 7.290709 7.242016 27 C 6.054080 12.270799 9.423838 8.632571 8.573524 28 C 6.759226 12.458831 9.285380 9.123882 9.068802 29 C 6.316097 11.489267 8.091745 8.399321 8.358958 30 C 5.008490 10.212686 6.888410 7.015344 6.988887 31 C 8.183021 13.779557 10.530680 10.548736 10.486096 32 H 8.256152 5.244203 5.265462 5.581640 6.070506 33 H 4.972842 5.616554 5.501779 2.662111 3.334494 34 H 4.819912 2.565333 4.533023 2.427169 2.016591 35 H 8.182572 2.592578 4.546231 6.105171 5.843241 36 H 3.766336 6.151647 2.191722 3.379516 3.649100 37 H 2.418793 9.355886 7.662143 5.198876 5.118205 38 H 4.382108 11.126785 8.781954 7.130829 7.081431 39 H 6.740509 13.148457 10.446133 9.415913 9.348731 40 H 7.154251 11.831656 8.235415 9.035356 8.998326 41 H 4.965197 9.504795 5.958793 6.588735 6.579737 42 H 4.859607 6.199130 2.364750 3.300596 4.069578 43 H 3.848185 6.622588 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001383 0.000000 10 N 15.511365 14.280231 13.489333 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440889 12 C 1.320596 2.207588 1.346200 6.761834 14.289067 13 C 3.587487 2.428089 1.438859 4.646597 12.070256 14 C 4.254592 3.351842 2.457262 3.772911 11.363028 15 C 4.241192 3.171817 2.843957 4.690660 12.118746 16 C 4.074429 3.663093 3.397271 5.664530 13.038231 17 C 4.670948 4.212177 4.344138 6.741207 13.899059 18 C 5.385317 4.399590 4.830034 6.992100 13.898201 19 C 5.483444 3.973883 4.438608 6.252027 13.071120 20 C 4.930782 3.316384 3.464515 5.099059 12.193270 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822205 1.342843 8.896296 23 C 8.424663 7.918558 6.779415 2.307126 7.766808 24 C 8.821021 7.957014 6.966191 1.336998 6.853444 25 C 10.241982 9.258557 8.326810 2.434595 5.384498 26 C 11.233713 10.408792 9.392460 3.711213 4.830688 27 C 12.553999 11.630059 10.662287 4.853897 3.507130 28 C 12.962094 11.822108 10.976679 5.054584 2.592736 29 C 12.120974 10.829843 10.087463 4.215177 3.508672 30 C 10.751100 9.511910 8.738811 2.830728 4.830483 31 C 14.366026 13.171339 12.358258 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569696 14.007941 34 H 3.911527 4.066824 3.542022 5.856930 13.250411 35 H 6.165950 5.273988 5.823753 7.947862 14.638005 36 H 6.195501 4.693526 4.159618 2.551410 9.719322 37 H 9.157277 8.823810 7.629801 3.342820 7.697677 38 H 11.076581 10.458229 9.350651 4.067968 5.631108 39 H 13.351354 12.527880 11.509991 5.817586 3.488095 40 H 12.624159 11.187223 10.554129 4.857422 3.489979 41 H 10.159910 8.781003 8.117154 2.472201 5.650379 42 H 4.212740 2.498726 2.051553 4.722697 11.907014 43 H 4.005109 3.239831 2.080960 4.566220 11.814940 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579837 2.535609 1.560245 0.000000 16 C 4.013503 3.662180 3.533698 2.555477 1.397065 17 C 4.390547 4.605592 4.663428 3.827008 2.396720 18 C 4.761485 5.381019 5.048975 4.357507 2.798297 19 C 4.685998 5.302509 4.400068 3.861028 2.428795 20 C 4.268592 4.461588 3.141486 2.585195 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448997 22 C 6.764371 5.482017 3.542688 2.560474 3.653138 23 C 8.770389 7.150634 5.577032 4.719065 5.889487 24 C 8.956236 7.575529 5.636083 4.780663 5.808678 25 C 10.314173 9.000899 6.955688 6.149850 7.087660 26 C 11.415721 9.958234 8.045521 7.277069 8.302391 27 C 12.680484 11.284345 9.287061 8.539455 9.501562 28 C 12.945926 11.731654 9.570382 8.826929 9.648365 29 C 11.993143 10.939204 8.681565 7.931277 8.632570 30 C 10.651936 9.568372 7.342896 6.557439 7.298009 31 C 14.317552 13.140282 10.943662 10.222017 11.003784 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989264 34 H 4.211336 3.435761 3.764977 2.778445 2.177688 35 H 5.501709 6.310896 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918488 2.196932 2.685164 37 H 9.609191 7.878343 6.487346 5.668140 6.855678 38 H 11.384800 9.782759 8.063940 7.316710 8.441127 39 H 13.546063 12.064819 10.153335 9.425046 10.437797 40 H 12.389400 11.489458 9.157118 8.432594 9.002822 41 H 9.953251 9.035044 6.738593 5.952895 6.553482 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728790 5.031522 4.312030 3.016896 22 C 4.563520 5.759163 6.183086 5.561979 4.329900 23 C 6.532630 7.765211 8.366759 7.891482 6.708672 24 C 6.645356 7.774576 8.149211 7.504390 6.357115 25 C 7.960380 9.010200 9.269813 8.557440 7.478633 26 C 9.098335 10.193301 10.544481 9.889948 8.792897 27 C 10.329600 11.367390 11.631224 10.928884 9.883252 28 C 10.555015 11.489467 11.587846 10.798030 9.837181 29 C 9.599427 10.461401 10.447345 9.597639 8.688157 30 C 8.265197 9.178128 9.229772 8.404192 7.432385 31 C 11.918699 12.809488 12.848681 12.035671 11.123540 32 H 4.659160 4.741319 4.938094 4.948023 4.800302 33 H 4.002665 5.102842 6.035949 6.007839 5.072522 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942807 2.710085 37 H 7.397392 8.639121 9.318696 8.910533 7.740289 38 H 9.147812 10.312178 10.796618 10.225750 9.084223 39 H 11.221529 12.288303 12.611017 11.944494 10.882663 40 H 10.007787 10.769273 10.618284 9.710080 8.896039 41 H 7.579000 8.414871 8.354997 7.468226 6.546260 42 H 4.047062 4.994047 5.080930 4.178179 2.941278 43 H 4.386285 5.611887 6.095583 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469206 0.000000 26 C 6.013712 4.724548 3.018583 2.505791 1.402002 27 C 7.213688 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213391 4.260744 2.791762 29 C 6.470848 5.549889 4.968607 3.755172 2.422225 30 C 5.104705 4.165474 3.793286 2.476326 1.402938 31 C 8.789197 7.742402 6.617698 5.690521 4.221561 32 H 6.510742 7.733024 9.800508 9.936064 11.271898 33 H 4.622915 5.257983 6.614569 7.217871 8.666193 34 H 3.902708 4.656425 6.332583 6.672201 8.049572 35 H 6.077919 7.198086 9.343195 9.096566 10.165077 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936778 38 H 6.192569 4.836536 2.714643 2.745043 2.168160 39 H 8.148256 6.872831 5.059928 4.653361 3.406648 40 H 6.957445 6.195827 5.915262 4.625243 3.407895 41 H 4.479321 3.779587 4.067186 2.667055 2.150912 42 H 2.683599 3.844379 6.017549 5.833353 7.025831 43 H 2.807432 3.484400 5.164177 5.366653 6.685879 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408199 13.654363 13.866625 12.866785 11.541262 33 H 9.510061 10.866213 11.430739 10.747979 9.376471 34 H 9.074776 10.360069 10.723331 9.879699 8.525961 35 H 11.443965 12.491049 12.393572 11.229030 10.059263 36 H 6.242345 7.315937 7.307140 6.222108 4.923270 37 H 2.882023 4.213714 5.257453 5.297926 4.309675 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194711 9.349932 9.488595 8.505612 7.222503 43 H 7.651119 8.912234 9.309123 8.541160 7.218685 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851205 4.165214 0.000000 34 H 12.113525 4.939436 3.522839 0.000000 35 H 13.616087 5.502498 6.990101 4.269262 0.000000 36 H 8.624484 6.675666 5.406545 4.531809 5.891790 37 H 6.588698 10.656706 7.236286 7.090055 10.282920 38 H 4.579055 12.411216 9.229418 8.998304 11.725307 39 H 2.671543 14.540994 11.581060 11.185410 13.476742 40 H 2.673430 13.209353 11.385281 10.387352 11.340359 41 H 4.595656 10.793694 8.953728 7.952951 9.163435 42 H 10.812325 4.593898 3.830999 4.508119 6.114608 43 H 10.685880 5.155808 2.775915 4.419638 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592396 2.217534 0.000000 39 H 8.315433 4.660000 2.455865 0.000000 40 H 6.552655 6.323138 4.965330 4.308358 0.000000 41 H 4.121777 4.793391 4.305537 4.963725 2.482534 42 H 2.687682 6.989090 8.339868 10.265488 8.872199 43 H 3.385754 5.985328 7.572220 9.711990 9.104275 41 42 43 41 H 0.000000 42 H 6.522631 0.000000 43 H 6.748183 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400621 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567136463 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119484875 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2551 369. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 2 cycles NFock= 2 Conv=0.62D-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 -0.000000404 -0.000000111 -0.000000391 2 9 -0.000000058 0.000001219 0.000000014 3 9 0.000000401 0.000000047 0.000000260 4 8 -0.000000316 0.000000144 -0.000000235 5 1 -0.000000375 0.000000356 -0.000000242 6 7 -0.000000295 0.000000205 -0.000000225 7 7 0.000000080 0.000000067 0.000000096 8 7 -0.000000090 -0.000000029 -0.000000084 9 7 0.000000019 -0.000000074 0.000000047 10 7 0.000000349 -0.000000806 0.000000247 11 6 -0.000000040 0.000000209 -0.000000043 12 6 -0.000000331 0.000000091 -0.000000189 13 6 -0.000000005 -0.000000160 -0.000000052 14 6 -0.000000036 0.000000018 -0.000000100 15 6 0.000000047 0.000000589 0.000000034 16 6 -0.000000106 0.000000631 -0.000000065 17 6 0.000000075 0.000000945 0.000000058 18 6 0.000000433 0.000001180 0.000000372 19 6 0.000000504 0.000000088 0.000000443 20 6 0.000000324 0.000000736 0.000000193 21 6 0.000000063 0.000000055 -0.000000012 22 6 -0.000000086 -0.000000200 -0.000000089 23 6 -0.000000402 -0.000000258 -0.000000209 24 6 -0.000000140 -0.000000375 -0.000000001 25 6 -0.000000027 -0.000000380 -0.000000053 26 6 -0.000000197 -0.000000537 -0.000000111 27 6 -0.000000101 -0.000000596 -0.000000070 28 6 0.000000171 -0.000000615 0.000000110 29 6 0.000000332 -0.000000509 0.000000255 30 6 0.000000227 -0.000000360 0.000000177 31 6 0.000000293 -0.000000754 0.000000089 32 1 0.000000049 0.000000307 0.000000044 33 1 -0.000000499 0.000000013 -0.000000355 34 1 -0.000000268 0.000000669 -0.000000169 35 1 0.000000413 0.000001141 0.000000336 36 1 0.000000248 0.000000021 0.000000180 37 1 -0.000000555 -0.000000352 -0.000000378 38 1 -0.000000394 -0.000000576 -0.000000305 39 1 -0.000000221 -0.000000742 -0.000000192 40 1 0.000000548 -0.000000472 0.000000361 41 1 0.000000368 -0.000000269 0.000000238 42 1 0.000000163 -0.000000212 0.000000121 43 1 -0.000000160 -0.000000346 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000044 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 26 54 DE= 5.05D-11 DEPred=-1.16D-12 R=-4.36D+01 Trust test=-4.36D+01 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00326 0.00550 0.00663 0.01099 Eigenvalues --- 0.01277 0.01453 0.01568 0.01582 0.01796 Eigenvalues --- 0.01829 0.01859 0.01894 0.02019 0.02063 Eigenvalues --- 0.02084 0.02101 0.02125 0.02130 0.02166 Eigenvalues --- 0.02168 0.02183 0.02196 0.02201 0.02247 Eigenvalues --- 0.02286 0.02339 0.02430 0.02452 0.02474 Eigenvalues --- 0.02585 0.03913 0.04634 0.05412 0.05524 Eigenvalues --- 0.05687 0.06519 0.06591 0.07291 0.07418 Eigenvalues --- 0.07809 0.08446 0.09173 0.11742 0.12825 Eigenvalues --- 0.15173 0.15621 0.15860 0.15884 0.15975 Eigenvalues --- 0.16000 0.16002 0.16006 0.16025 0.16092 Eigenvalues --- 0.16148 0.16668 0.18939 0.21193 0.22011 Eigenvalues --- 0.22917 0.23062 0.23415 0.23730 0.23877 Eigenvalues --- 0.24091 0.24570 0.24751 0.24903 0.24976 Eigenvalues --- 0.25085 0.25600 0.25891 0.26088 0.26615 Eigenvalues --- 0.27073 0.29633 0.32561 0.33930 0.34376 Eigenvalues --- 0.34579 0.34911 0.35023 0.35284 0.35294 Eigenvalues --- 0.35312 0.35386 0.35417 0.35597 0.35775 Eigenvalues --- 0.35905 0.36110 0.36425 0.37513 0.40048 Eigenvalues --- 0.40948 0.41336 0.41456 0.41856 0.42356 Eigenvalues --- 0.43651 0.43829 0.44719 0.44891 0.45442 Eigenvalues --- 0.45846 0.46437 0.46614 0.46987 0.48393 Eigenvalues --- 0.48634 0.51431 0.52216 0.52445 0.53084 Eigenvalues --- 0.53608 0.54088 0.55122 0.56497 0.57545 Eigenvalues --- 0.59985 0.67490 1.26202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.46331679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53218 0.46782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 0.00000 0.00000 3.35888 R2 3.18198 0.00000 -0.00000 0.00000 0.00000 3.18198 R3 2.55214 -0.00000 -0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 0.00000 -0.00000 0.00000 0.00000 1.82756 R6 2.66598 -0.00000 0.00000 -0.00000 0.00000 2.66598 R7 2.56889 0.00000 0.00000 0.00000 0.00000 2.56889 R8 2.49557 0.00000 -0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 -0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 0.00000 -0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 0.00000 -0.00000 0.00000 -0.00000 2.53760 R14 2.52656 0.00000 -0.00000 0.00000 0.00000 2.52656 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92914 0.00000 0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R21 2.94844 0.00000 -0.00000 0.00000 0.00000 2.94844 R22 2.79021 0.00000 0.00000 -0.00000 0.00000 2.79021 R23 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 -0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64146 -0.00000 -0.00000 0.00000 0.00000 2.64146 R28 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 -0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65719 0.00000 0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 0.00000 -0.00000 0.00000 0.00000 2.04526 R35 2.77640 0.00000 0.00000 0.00000 0.00000 2.77640 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R38 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R39 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R40 2.64900 -0.00000 -0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R42 2.65066 -0.00000 -0.00000 -0.00000 -0.00000 2.65066 R43 2.70193 -0.00000 -0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 A1 1.55084 0.00000 -0.00000 0.00000 0.00000 1.55084 A2 1.90292 -0.00000 -0.00000 -0.00000 -0.00000 1.90292 A3 1.78723 -0.00000 -0.00000 0.00000 0.00000 1.78723 A4 1.78475 0.00000 -0.00000 0.00000 0.00000 1.78475 A5 1.91695 0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 -0.00000 -0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 0.00000 0.00000 -0.00000 0.00000 2.24793 A8 1.95546 0.00000 0.00000 0.00000 0.00000 1.95546 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 0.00000 -0.00000 0.00000 0.00000 2.15096 A11 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 0.00000 0.00000 -0.00000 0.00000 1.92481 A13 2.21985 -0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 0.00000 -0.00000 0.00000 0.00000 2.13853 A15 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A16 1.88106 0.00000 0.00000 0.00000 0.00000 1.88106 A17 1.91698 0.00000 -0.00000 0.00000 0.00000 1.91698 A18 1.92903 -0.00000 -0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A20 1.91761 0.00000 -0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 0.00000 -0.00000 0.00000 0.00000 1.82799 A22 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A23 1.95948 0.00000 -0.00000 0.00000 0.00000 1.95948 A24 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A25 1.93866 -0.00000 -0.00000 0.00000 0.00000 1.93866 A26 1.87569 0.00000 0.00000 -0.00000 -0.00000 1.87569 A27 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12782 0.00000 -0.00000 -0.00000 -0.00000 2.12782 A29 2.06565 0.00000 -0.00000 0.00000 0.00000 2.06565 A30 2.07210 -0.00000 0.00000 0.00000 0.00000 2.07210 A31 2.13396 0.00000 -0.00000 -0.00000 -0.00000 2.13396 A32 2.07548 0.00000 0.00000 0.00000 0.00000 2.07548 A33 2.06526 0.00000 -0.00000 0.00000 0.00000 2.06526 A34 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A35 2.12661 -0.00000 0.00000 -0.00000 -0.00000 2.12661 A36 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A37 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 A38 2.14283 0.00000 -0.00000 0.00000 0.00000 2.14283 A39 2.07568 0.00000 -0.00000 0.00000 0.00000 2.07569 A40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 A41 2.08952 0.00000 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2.10864 A60 2.07083 0.00000 -0.00000 0.00000 -0.00000 2.07083 A61 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 A62 2.10128 -0.00000 -0.00000 -0.00000 -0.00000 2.10128 A63 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A64 2.10035 0.00000 -0.00000 0.00000 -0.00000 2.10035 A65 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A66 2.09202 -0.00000 0.00000 -0.00000 0.00000 2.09202 A67 2.08673 0.00000 0.00000 0.00000 0.00000 2.08673 A68 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A69 2.10268 -0.00000 -0.00000 -0.00000 -0.00000 2.10268 A70 2.10482 -0.00000 0.00000 0.00000 0.00000 2.10482 A71 2.07936 0.00000 -0.00000 -0.00000 -0.00000 2.07936 A72 2.09900 0.00000 -0.00000 0.00000 0.00000 2.09900 A73 3.14188 -0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D2 3.07558 0.00000 -0.00000 0.00000 0.00000 3.07558 D3 0.00147 -0.00000 -0.00000 0.00000 0.00000 0.00147 D4 3.13060 -0.00000 0.00000 -0.00000 0.00000 3.13060 D5 -2.88269 -0.00000 0.00000 -0.00000 -0.00000 -2.88270 D6 -0.81807 -0.00000 0.00000 -0.00000 -0.00000 -0.81807 D7 1.29506 -0.00000 0.00000 -0.00000 -0.00000 1.29506 D8 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D9 3.13563 0.00000 -0.00000 0.00000 -0.00000 3.13563 D10 -0.01073 -0.00000 -0.00000 -0.00000 -0.00000 -0.01073 D11 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D12 -0.01168 -0.00000 -0.00000 -0.00000 -0.00000 -0.01168 D13 -3.03076 0.00000 -0.00000 0.00000 0.00000 -3.03076 D14 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12731 -0.00000 0.00000 0.00000 0.00000 -3.12731 D16 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D17 -3.12643 0.00000 -0.00000 -0.00000 -0.00000 -3.12643 D18 3.02153 -0.00000 0.00000 -0.00000 -0.00000 3.02153 D19 -0.11977 -0.00000 0.00000 -0.00000 -0.00000 -0.11977 D20 1.75482 -0.00000 -0.00000 -0.00000 -0.00000 1.75482 D21 -0.35506 0.00000 -0.00000 -0.00000 -0.00000 -0.35507 D22 -2.44382 -0.00000 -0.00000 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0.00000 0.00000 -3.12102 D41 1.93259 0.00000 -0.00000 0.00000 0.00000 1.93259 D42 -1.10342 0.00000 -0.00000 0.00000 0.00000 -1.10342 D43 -2.24580 -0.00000 -0.00000 0.00000 0.00000 -2.24580 D44 1.00138 -0.00000 -0.00000 0.00000 0.00000 1.00138 D45 0.14492 -0.00000 -0.00000 -0.00000 -0.00000 0.14492 D46 -3.00558 -0.00000 -0.00000 0.00000 0.00000 -3.00558 D47 -1.89534 -0.00000 -0.00000 -0.00000 -0.00000 -1.89534 D48 1.23735 -0.00000 -0.00000 0.00000 -0.00000 1.23735 D49 2.30363 -0.00000 -0.00000 -0.00000 -0.00000 2.30363 D50 -0.84687 -0.00000 -0.00000 0.00000 0.00000 -0.84687 D51 -3.06592 0.00000 0.00000 0.00000 0.00000 -3.06592 D52 0.01342 0.00000 0.00000 -0.00000 0.00000 0.01342 D53 -0.02616 -0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05318 -0.00000 0.00000 -0.00000 -0.00000 3.05318 D55 0.01758 0.00000 -0.00000 0.00000 0.00000 0.01758 D56 3.10871 -0.00000 -0.00000 -0.00000 -0.00000 3.10871 D57 -3.01955 0.00000 -0.00000 0.00000 0.00000 -3.01955 D58 0.07157 0.00000 0.00000 0.00000 0.00000 0.07157 D59 3.13624 0.00000 -0.00000 0.00000 -0.00000 3.13624 D60 -0.04810 -0.00000 -0.00000 -0.00000 -0.00000 -0.04810 D61 0.05479 0.00000 -0.00000 0.00000 0.00000 0.05479 D62 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D63 -3.10513 -0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07873 0.00000 -0.00000 0.00000 0.00000 0.07873 D65 0.07982 0.00000 -0.00000 0.00000 0.00000 0.07982 D66 -3.01951 0.00000 -0.00000 0.00000 0.00000 -3.01951 D67 -0.03502 -0.00000 0.00000 -0.00000 -0.00000 -0.03502 D68 3.06224 -0.00000 0.00000 -0.00000 -0.00000 3.06224 D69 3.04960 -0.00000 0.00000 -0.00000 -0.00000 3.04960 D70 -0.04037 -0.00000 -0.00000 0.00000 0.00000 -0.04037 D71 0.06220 -0.00000 -0.00000 0.00000 0.00000 0.06220 D72 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14131 D73 -3.07063 -0.00000 -0.00000 0.00000 0.00000 -3.07063 D74 0.00848 -0.00000 -0.00000 0.00000 0.00000 0.00848 D75 0.00556 0.00000 -0.00000 0.00000 -0.00000 0.00556 D76 3.13509 0.00000 0.00000 -0.00000 0.00000 3.13509 D77 -3.12244 0.00000 -0.00000 0.00000 -0.00000 -3.12244 D78 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D79 -3.01344 -0.00000 -0.00000 -0.00000 -0.00000 -3.01345 D80 0.12551 -0.00000 -0.00000 -0.00000 -0.00000 0.12551 D81 0.14087 -0.00000 -0.00000 0.00000 -0.00000 0.14087 D82 -3.00336 -0.00000 -0.00000 0.00000 -0.00000 -3.00337 D83 -3.14070 0.00000 -0.00000 0.00000 0.00000 -3.14070 D84 0.01126 -0.00000 -0.00000 0.00000 -0.00000 0.01126 D85 0.00354 0.00000 -0.00000 -0.00000 -0.00000 0.00354 D86 -3.12769 -0.00000 -0.00000 -0.00000 -0.00000 -3.12769 D87 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D88 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D89 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D90 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D91 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00143 D92 -3.13951 -0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D93 3.13002 0.00000 0.00000 0.00000 0.00000 3.13002 D94 -0.00806 0.00000 0.00000 -0.00000 0.00000 -0.00806 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D98 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D101 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 -0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.209837D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180822 5.337589 7.760669 2 9 0 -0.065333 7.398001 1.234120 3 9 0 2.941064 10.139647 4.857079 4 8 0 2.665819 5.910224 5.075261 5 1 0 1.717759 5.731088 5.009073 6 7 0 4.865933 6.190711 1.581531 7 7 0 4.824220 8.209456 2.603028 8 7 0 4.673128 7.215001 3.505712 9 7 0 1.850000 7.718107 8.777659 10 7 0 -0.031880 9.146392 15.999499 11 6 0 4.939197 7.543448 1.468842 12 6 0 4.689483 6.023403 2.879548 13 6 0 4.375558 7.505608 4.883142 14 6 0 2.865278 7.303771 5.167619 15 6 0 2.033317 8.086898 4.105114 16 6 0 1.298530 7.379779 3.150199 17 6 0 0.637451 8.089848 2.156829 18 6 0 0.641853 9.487203 2.121824 19 6 0 1.402789 10.181004 3.048613 20 6 0 2.095270 9.476726 3.997753 21 6 0 2.499605 7.834536 6.496029 22 6 0 2.164475 7.109590 7.622654 23 6 0 1.772729 5.494184 9.386779 24 6 0 1.638389 6.841802 9.765018 25 6 0 1.282458 7.313118 11.110283 26 6 0 1.203269 6.432856 12.198621 27 6 0 0.864322 6.900220 13.459520 28 6 0 0.600942 8.264505 13.644910 29 6 0 0.679963 9.154705 12.563806 30 6 0 1.019244 8.676855 11.308206 31 6 0 0.251996 8.750669 14.943451 32 1 0 5.089523 8.052585 0.526562 33 1 0 4.570692 5.088835 3.406842 34 1 0 1.273431 6.296774 3.125137 35 1 0 0.009655 9.985063 1.385600 36 1 0 2.496898 8.912404 6.617829 37 1 0 1.634148 4.615685 10.003560 38 1 0 1.414538 5.375949 12.075088 39 1 0 0.805583 6.217437 14.300475 40 1 0 0.474717 10.209454 12.714198 41 1 0 1.082961 9.354955 10.464121 42 1 0 4.665400 8.536173 5.075206 43 1 0 4.939803 6.833739 5.533992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203218 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243982 0.000000 5 H 2.817899 4.495362 4.577660 0.967104 0.000000 6 N 6.791126 5.088774 5.479821 4.138276 4.676569 7 N 6.468109 5.141993 3.514635 4.007130 4.645585 8 N 5.276450 5.258006 3.657841 2.862728 3.632671 9 N 2.609708 7.789477 4.735528 4.200209 4.262391 10 N 9.342449 14.868571 11.574907 11.708516 11.641092 11 C 7.215368 5.012142 4.713060 4.565296 5.118159 12 C 5.530738 5.215862 4.889894 2.988173 3.667624 13 C 4.218689 5.748778 2.999435 2.346351 3.198230 14 C 3.325396 4.906096 2.853835 1.410775 1.953271 15 C 4.576411 3.622363 2.367116 2.465594 2.542943 16 C 5.119122 2.351980 3.637064 2.781175 2.519791 17 C 6.431170 1.350537 4.098739 4.169207 3.855660 18 C 7.168284 2.377582 3.632310 5.061028 4.858207 19 C 6.802020 3.632200 2.374563 4.893068 4.872819 20 C 5.594579 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870021 2.862618 2.397746 2.691991 22 C 1.777442 6.772635 4.175253 2.859901 2.988416 23 C 1.683833 8.571396 6.592686 4.422656 4.384456 24 C 2.564040 8.717123 6.054800 4.890528 4.884567 25 C 3.991201 9.968066 7.059943 6.348487 6.317996 26 C 4.674466 11.079762 8.405859 7.290710 7.242015 27 C 6.054080 12.270797 9.423839 8.632571 8.573523 28 C 6.759226 12.458830 9.285380 9.123883 9.068802 29 C 6.316097 11.489268 8.091745 8.399321 8.358958 30 C 5.008490 10.212687 6.888409 7.015344 6.988887 31 C 8.183021 13.779556 10.530681 10.548736 10.486096 32 H 8.256152 5.244202 5.265461 5.581640 6.070506 33 H 4.972843 5.616555 5.501779 2.662112 3.334495 34 H 4.819912 2.565333 4.533023 2.427169 2.016591 35 H 8.182572 2.592578 4.546231 6.105171 5.843242 36 H 3.766336 6.151647 2.191723 3.379516 3.649099 37 H 2.418793 9.355885 7.662144 5.198876 5.118205 38 H 4.382108 11.126783 8.781956 7.130830 7.081429 39 H 6.740510 13.148454 10.446135 9.415914 9.348730 40 H 7.154251 11.831657 8.235414 9.035356 8.998326 41 H 4.965197 9.504797 5.958793 6.588735 6.579737 42 H 4.859607 6.199130 2.364750 3.300596 4.069578 43 H 3.848186 6.622588 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871207 6.001383 0.000000 10 N 15.511365 14.280231 13.489333 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440889 12 C 1.320596 2.207588 1.346200 6.761835 14.289068 13 C 3.587487 2.428089 1.438859 4.646597 12.070256 14 C 4.254592 3.351842 2.457262 3.772911 11.363028 15 C 4.241192 3.171816 2.843957 4.690660 12.118745 16 C 4.074428 3.663093 3.397272 5.664530 13.038230 17 C 4.670948 4.212177 4.344138 6.741206 13.899058 18 C 5.385316 4.399589 4.830034 6.992100 13.898200 19 C 5.483442 3.973882 4.438608 6.252026 13.071119 20 C 4.930781 3.316383 3.464515 5.099059 12.193269 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822205 1.342843 8.896296 23 C 8.424664 7.918559 6.779416 2.307126 7.766809 24 C 8.821021 7.957015 6.966192 1.336999 6.853444 25 C 10.241983 9.258557 8.326810 2.434595 5.384498 26 C 11.233715 10.408794 9.392462 3.711214 4.830688 27 C 12.554001 11.630061 10.662288 4.853898 3.507130 28 C 12.962094 11.822109 10.976679 5.054584 2.592736 29 C 12.120973 10.829842 10.087463 4.215176 3.508671 30 C 10.751099 9.511909 8.738810 2.830727 4.830483 31 C 14.366026 13.171339 12.358258 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569696 14.007942 34 H 3.911527 4.066824 3.542022 5.856930 13.250410 35 H 6.165949 5.273987 5.823753 7.947861 14.638004 36 H 6.195501 4.693526 4.159618 2.551410 9.719322 37 H 9.157277 8.823810 7.629802 3.342820 7.697677 38 H 11.076584 10.458232 9.350654 4.067968 5.631108 39 H 13.351356 12.527882 11.509993 5.817586 3.488095 40 H 12.624157 11.187221 10.554128 4.857422 3.489979 41 H 10.159908 8.781001 8.117153 2.472200 5.650379 42 H 4.212740 2.498726 2.051553 4.722697 11.907014 43 H 4.005109 3.239831 2.080960 4.566220 11.814941 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579837 2.535610 1.560245 0.000000 16 C 4.013503 3.662180 3.533698 2.555477 1.397065 17 C 4.390546 4.605592 4.663428 3.827008 2.396720 18 C 4.761484 5.381018 5.048975 4.357507 2.798297 19 C 4.685996 5.302508 4.400068 3.861028 2.428795 20 C 4.268592 4.461587 3.141486 2.585196 1.395345 21 C 5.595440 4.599425 2.495756 1.476517 2.448997 22 C 6.764371 5.482018 3.542688 2.560474 3.653139 23 C 8.770389 7.150635 5.577033 4.719065 5.889487 24 C 8.956236 7.575529 5.636084 4.780663 5.808678 25 C 10.314173 9.000899 6.955689 6.149850 7.087660 26 C 11.415723 9.958236 8.045523 7.277070 8.302390 27 C 12.680485 11.284347 9.287063 8.539456 9.501562 28 C 12.945926 11.731655 9.570383 8.826929 9.648365 29 C 11.993142 10.939204 8.681564 7.931277 8.632570 30 C 10.651935 9.568372 7.342895 6.557439 7.298008 31 C 14.317552 13.140282 10.943663 10.222017 11.003783 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989264 34 H 4.211336 3.435761 3.764977 2.778444 2.177688 35 H 5.501708 6.310896 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918488 2.196932 2.685164 37 H 9.609192 7.878344 6.487347 5.668140 6.855678 38 H 11.384802 9.782762 8.063943 7.316712 8.441127 39 H 13.546065 12.064821 10.153338 9.425047 10.437797 40 H 12.389398 11.489457 9.157116 8.432593 9.002822 41 H 9.953249 9.035043 6.738591 5.952894 6.553482 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398740 1.385396 0.000000 20 C 2.397985 2.727209 2.373107 1.369819 0.000000 21 C 3.583848 4.728790 5.031523 4.312029 3.016896 22 C 4.563520 5.759163 6.183086 5.561978 4.329900 23 C 6.532630 7.765211 8.366759 7.891482 6.708672 24 C 6.645355 7.774576 8.149211 7.504390 6.357115 25 C 7.960380 9.010199 9.269812 8.557440 7.478633 26 C 9.098334 10.193300 10.544480 9.889948 8.792897 27 C 10.329599 11.367389 11.631222 10.928883 9.883252 28 C 10.555014 11.489466 11.587846 10.798029 9.837181 29 C 9.599427 10.461401 10.447345 9.597639 8.688157 30 C 8.265197 9.178128 9.229772 8.404192 7.432385 31 C 11.918698 12.809487 12.848680 12.035670 11.123539 32 H 4.659159 4.741318 4.938092 4.948022 4.800301 33 H 4.002665 5.102842 6.035949 6.007839 5.072522 34 H 1.083585 2.134762 3.403581 3.887137 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942806 2.710085 37 H 7.397392 8.639121 9.318696 8.910533 7.740289 38 H 9.147810 10.312176 10.796616 10.225749 9.084223 39 H 11.221528 12.288301 12.611016 11.944493 10.882662 40 H 10.007787 10.769273 10.618284 9.710080 8.896038 41 H 7.579001 8.414873 8.354998 7.468227 6.546260 42 H 4.047063 4.994047 5.080931 4.178179 2.941278 43 H 4.386285 5.611887 6.095583 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423869 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800486 3.603184 2.553303 1.469206 0.000000 26 C 6.013713 4.724549 3.018583 2.505791 1.402002 27 C 7.213689 5.983581 4.403336 3.775174 2.421619 28 C 7.409203 6.328193 5.213391 4.260744 2.791762 29 C 6.470847 5.549889 4.968608 3.755173 2.422225 30 C 5.104705 4.165473 3.793286 2.476326 1.402938 31 C 8.789197 7.742402 6.617698 5.690521 4.221561 32 H 6.510741 7.733024 9.800509 9.936064 11.271898 33 H 4.622916 5.257984 6.614570 7.217872 8.666194 34 H 3.902708 4.656424 6.332583 6.672201 8.049571 35 H 6.077919 7.198086 9.343194 9.096565 10.165076 36 H 1.084731 2.090530 4.458221 3.863836 4.920846 37 H 4.838677 3.488484 1.082305 2.238865 2.936778 38 H 6.192570 4.836537 2.714643 2.745043 2.168160 39 H 8.148257 6.872832 5.059928 4.653361 3.406648 40 H 6.957444 6.195826 5.915262 4.625243 3.407895 41 H 4.479320 3.779587 4.067186 2.667055 2.150912 42 H 2.683599 3.844379 6.017550 5.833354 7.025832 43 H 2.807433 3.484400 5.164178 5.366654 6.685880 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408200 13.654364 13.866625 12.866784 11.541261 33 H 9.510063 10.866215 11.430740 10.747979 9.376471 34 H 9.074775 10.360067 10.723331 9.879699 8.525961 35 H 11.443963 12.491047 12.393571 11.229030 10.059263 36 H 6.242345 7.315937 7.307140 6.222107 4.923270 37 H 2.882023 4.213714 5.257454 5.297927 4.309676 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194713 9.349933 9.488595 8.505611 7.222501 43 H 7.651122 8.912236 9.309124 8.541160 7.218684 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851206 4.165214 0.000000 34 H 12.113524 4.939435 3.522840 0.000000 35 H 13.616085 5.502497 6.990102 4.269262 0.000000 36 H 8.624484 6.675666 5.406545 4.531808 5.891790 37 H 6.588698 10.656706 7.236287 7.090055 10.282919 38 H 4.579055 12.411218 9.229421 8.998303 11.725305 39 H 2.671543 14.540996 11.581063 11.185408 13.476739 40 H 2.673430 13.209352 11.385280 10.387353 11.340360 41 H 4.595656 10.793692 8.953727 7.952952 9.163436 42 H 10.812326 4.593898 3.830999 4.508119 6.114608 43 H 10.685881 5.155808 2.775914 4.419638 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592397 2.217534 0.000000 39 H 8.315434 4.660000 2.455865 0.000000 40 H 6.552654 6.323139 4.965330 4.308358 0.000000 41 H 4.121776 4.793391 4.305537 4.963725 2.482534 42 H 2.687682 6.989091 8.339872 10.265491 8.872197 43 H 3.385754 5.985329 7.572224 9.711994 9.104273 41 42 43 41 H 0.000000 42 H 6.522628 0.000000 43 H 6.748180 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400621 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567062704 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119411109 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2328 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2909 1778. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 4 cycles NFock= 4 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 -0.000000437 -0.000000100 -0.000000252 2 9 -0.000000086 0.000001175 -0.000000035 3 9 0.000000509 0.000000153 0.000000384 4 8 -0.000000344 0.000000174 -0.000000229 5 1 -0.000000358 0.000000337 -0.000000253 6 7 -0.000000296 0.000000210 -0.000000228 7 7 0.000000096 0.000000076 0.000000077 8 7 -0.000000090 -0.000000016 -0.000000091 9 7 0.000000050 -0.000000248 0.000000038 10 7 0.000000361 -0.000000821 0.000000207 11 6 -0.000000043 0.000000192 -0.000000019 12 6 -0.000000328 0.000000073 -0.000000210 13 6 -0.000000033 -0.000000140 0.000000004 14 6 -0.000000098 0.000000107 -0.000000038 15 6 0.000000113 0.000000319 0.000000116 16 6 -0.000000041 0.000000686 -0.000000007 17 6 0.000000062 0.000000935 0.000000084 18 6 0.000000285 0.000000841 0.000000217 19 6 0.000000475 0.000000932 0.000000342 20 6 0.000000342 0.000000287 0.000000266 21 6 0.000000025 -0.000000021 0.000000097 22 6 -0.000000085 -0.000000079 -0.000000096 23 6 -0.000000375 -0.000000271 -0.000000338 24 6 -0.000000127 -0.000000220 -0.000000150 25 6 -0.000000027 -0.000000406 -0.000000029 26 6 -0.000000179 -0.000000533 -0.000000184 27 6 -0.000000081 -0.000000684 -0.000000089 28 6 0.000000181 -0.000000636 0.000000064 29 6 0.000000334 -0.000000450 0.000000184 30 6 0.000000243 -0.000000401 0.000000134 31 6 0.000000242 -0.000000685 0.000000272 32 1 0.000000049 0.000000306 0.000000045 33 1 -0.000000502 0.000000017 -0.000000356 34 1 -0.000000274 0.000000691 -0.000000169 35 1 0.000000423 0.000001168 0.000000331 36 1 0.000000254 -0.000000053 0.000000173 37 1 -0.000000544 -0.000000304 -0.000000408 38 1 -0.000000386 -0.000000547 -0.000000292 39 1 -0.000000211 -0.000000744 -0.000000165 40 1 0.000000528 -0.000000459 0.000000372 41 1 0.000000352 -0.000000281 0.000000255 42 1 0.000000170 -0.000000240 0.000000106 43 1 -0.000000151 -0.000000341 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000024 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 26 55 DE= -3.73D-11 DEPred=-1.21D-12 R= 3.08D+01 Trust test= 3.08D+01 RLast= 8.82D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00316 0.00551 0.00675 0.01096 Eigenvalues --- 0.01278 0.01448 0.01564 0.01576 0.01796 Eigenvalues --- 0.01827 0.01847 0.01891 0.02017 0.02063 Eigenvalues --- 0.02082 0.02102 0.02125 0.02130 0.02166 Eigenvalues --- 0.02167 0.02183 0.02196 0.02201 0.02233 Eigenvalues --- 0.02284 0.02341 0.02429 0.02452 0.02475 Eigenvalues --- 0.02586 0.03913 0.04634 0.05411 0.05514 Eigenvalues --- 0.05690 0.06517 0.06589 0.07294 0.07407 Eigenvalues --- 0.07812 0.08446 0.09174 0.11772 0.12804 Eigenvalues --- 0.15135 0.15592 0.15853 0.15883 0.15974 Eigenvalues --- 0.16000 0.16002 0.16006 0.16026 0.16089 Eigenvalues --- 0.16144 0.16637 0.18823 0.21215 0.22010 Eigenvalues --- 0.22922 0.23058 0.23411 0.23728 0.23887 Eigenvalues --- 0.24094 0.24548 0.24747 0.24915 0.24978 Eigenvalues --- 0.25078 0.25606 0.25891 0.26093 0.26606 Eigenvalues --- 0.27052 0.29639 0.32575 0.33968 0.34371 Eigenvalues --- 0.34571 0.34912 0.35035 0.35286 0.35294 Eigenvalues --- 0.35312 0.35387 0.35417 0.35595 0.35763 Eigenvalues --- 0.35905 0.36101 0.36426 0.37405 0.40049 Eigenvalues --- 0.40971 0.41371 0.41471 0.41812 0.42357 Eigenvalues --- 0.43705 0.43792 0.44692 0.44895 0.45444 Eigenvalues --- 0.45843 0.46410 0.46610 0.46986 0.48368 Eigenvalues --- 0.48648 0.51399 0.52214 0.52470 0.53090 Eigenvalues --- 0.53615 0.54074 0.55174 0.56501 0.57470 Eigenvalues --- 0.59979 0.67373 1.26213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.30952454D-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: 0.48218 0.51782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 -0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 -0.00000 0.00000 -0.00000 3.18198 R3 2.55214 0.00000 0.00000 -0.00000 0.00000 2.55214 R4 2.60019 0.00000 0.00000 -0.00000 0.00000 2.60019 R5 1.82756 -0.00000 -0.00000 0.00000 0.00000 1.82756 R6 2.66598 -0.00000 -0.00000 0.00000 -0.00000 2.66598 R7 2.56889 -0.00000 -0.00000 0.00000 -0.00000 2.56889 R8 2.49557 0.00000 0.00000 0.00000 0.00000 2.49557 R9 2.55400 -0.00000 -0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R11 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 0.00000 0.00000 -0.00000 0.00000 2.71905 R13 2.53760 -0.00000 0.00000 0.00000 0.00000 2.53760 R14 2.52656 -0.00000 -0.00000 0.00000 -0.00000 2.52656 R15 2.19763 -0.00000 -0.00000 0.00000 -0.00000 2.19763 R16 2.04380 -0.00000 -0.00000 0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92914 0.00000 0.00000 0.00000 0.00000 2.92914 R19 2.05534 -0.00000 -0.00000 0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 -0.00000 0.00000 -0.00000 2.06438 R21 2.94844 -0.00000 -0.00000 0.00000 -0.00000 2.94844 R22 2.79021 -0.00000 -0.00000 0.00000 0.00000 2.79021 R23 2.64007 -0.00000 -0.00000 0.00000 0.00000 2.64007 R24 2.63682 0.00000 0.00000 -0.00000 0.00000 2.63682 R25 2.62394 0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 -0.00000 -0.00000 0.00000 -0.00000 2.04768 R27 2.64146 0.00000 -0.00000 0.00000 -0.00000 2.64146 R28 2.61802 0.00000 0.00000 -0.00000 0.00000 2.61802 R29 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R30 2.58858 0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 -0.00000 -0.00000 0.00000 -0.00000 2.60970 R32 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R33 2.65719 -0.00000 0.00000 -0.00000 0.00000 2.65719 R34 2.04526 -0.00000 -0.00000 0.00000 0.00000 2.04526 R35 2.77640 -0.00000 -0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 -0.00000 -0.00000 0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 -0.00000 0.00000 -0.00000 2.65117 R38 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R40 2.64900 0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R42 2.65066 0.00000 0.00000 0.00000 0.00000 2.65066 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 0.00000 -0.00000 0.00000 2.61847 R45 2.05036 0.00000 0.00000 -0.00000 0.00000 2.05036 R46 2.04960 -0.00000 -0.00000 0.00000 -0.00000 2.04960 A1 1.55084 -0.00000 -0.00000 0.00000 -0.00000 1.55084 A2 1.90292 0.00000 0.00000 -0.00000 -0.00000 1.90292 A3 1.78723 -0.00000 -0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 -0.00000 -0.00000 0.00000 -0.00000 1.78475 A5 1.91695 0.00000 0.00000 0.00000 0.00000 1.91695 A6 2.11052 0.00000 0.00000 -0.00000 0.00000 2.11052 A7 2.24793 -0.00000 -0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 -0.00000 -0.00000 -0.00000 -0.00000 1.95546 A9 2.01093 0.00000 0.00000 -0.00000 0.00000 2.01093 A10 2.15096 -0.00000 -0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 -0.00000 -0.00000 0.00000 -0.00000 2.12125 A12 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A13 2.21985 -0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 -0.00000 -0.00000 0.00000 0.00000 2.13853 A15 1.92933 0.00000 -0.00000 0.00000 0.00000 1.92933 A16 1.88106 -0.00000 -0.00000 0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 -0.00000 0.00000 -0.00000 1.91698 A18 1.92903 0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 0.00000 -0.00000 0.00000 1.89002 A20 1.91761 0.00000 0.00000 -0.00000 0.00000 1.91761 A21 1.82799 -0.00000 -0.00000 0.00000 -0.00000 1.82799 A22 1.95608 0.00000 0.00000 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A41 2.08952 -0.00000 -0.00000 0.00000 0.00000 2.08952 A42 2.14477 0.00000 0.00000 -0.00000 0.00000 2.14477 A43 2.22103 -0.00000 -0.00000 -0.00000 -0.00000 2.22103 A44 2.04748 0.00000 -0.00000 0.00000 0.00000 2.04748 A45 2.01464 0.00000 0.00000 -0.00000 0.00000 2.01464 A46 1.96832 0.00000 0.00000 -0.00000 0.00000 1.96832 A47 2.19500 -0.00000 0.00000 -0.00000 0.00000 2.19500 A48 2.11840 -0.00000 -0.00000 0.00000 -0.00000 2.11840 A49 1.95202 0.00000 0.00000 -0.00000 0.00000 1.95202 A50 2.10121 -0.00000 0.00000 -0.00000 0.00000 2.10121 A51 2.22988 -0.00000 -0.00000 0.00000 -0.00000 2.22988 A52 1.99806 0.00000 -0.00000 0.00000 0.00000 1.99806 A53 2.09934 0.00000 0.00000 -0.00000 0.00000 2.09934 A54 2.18572 -0.00000 -0.00000 0.00000 -0.00000 2.18572 A55 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A56 2.07883 0.00000 0.00000 0.00000 0.00000 2.07883 A57 2.08312 0.00000 0.00000 -0.00000 0.00000 2.08312 A58 2.10367 0.00000 -0.00000 0.00000 -0.00000 2.10367 A59 2.10864 -0.00000 -0.00000 -0.00000 -0.00000 2.10864 A60 2.07083 -0.00000 0.00000 0.00000 0.00000 2.07083 A61 2.08767 -0.00000 -0.00000 -0.00000 -0.00000 2.08767 A62 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A63 2.09423 -0.00000 -0.00000 0.00000 0.00000 2.09423 A64 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A65 2.09081 0.00000 -0.00000 -0.00000 -0.00000 2.09081 A66 2.09202 0.00000 -0.00000 -0.00000 -0.00000 2.09202 A67 2.08673 -0.00000 -0.00000 0.00000 -0.00000 2.08673 A68 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A69 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A70 2.10482 0.00000 -0.00000 0.00000 -0.00000 2.10482 A71 2.07936 0.00000 0.00000 -0.00000 0.00000 2.07936 A72 2.09900 -0.00000 -0.00000 0.00000 0.00000 2.09900 A73 3.14188 -0.00000 -0.00000 -0.00000 -0.00000 3.14188 A74 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D2 3.07558 -0.00000 -0.00000 -0.00000 -0.00000 3.07558 D3 0.00147 0.00000 -0.00000 0.00000 -0.00000 0.00147 D4 3.13060 0.00000 -0.00000 0.00000 -0.00000 3.13060 D5 -2.88270 0.00000 0.00000 -0.00000 -0.00000 -2.88270 D6 -0.81807 0.00000 0.00000 -0.00000 -0.00000 -0.81807 D7 1.29506 0.00000 0.00000 -0.00000 -0.00000 1.29506 D8 0.00335 -0.00000 -0.00000 0.00000 0.00000 0.00335 D9 3.13563 -0.00000 0.00000 0.00000 0.00000 3.13563 D10 -0.01073 -0.00000 0.00000 -0.00000 -0.00000 -0.01073 D11 3.13055 -0.00000 -0.00000 0.00000 -0.00000 3.13055 D12 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01169 D13 -3.03076 -0.00000 -0.00000 0.00000 -0.00000 -3.03076 D14 0.00515 0.00000 -0.00000 0.00000 0.00000 0.00515 D15 -3.12731 0.00000 -0.00000 0.00000 0.00000 -3.12731 D16 0.01486 0.00000 -0.00000 0.00000 0.00000 0.01486 D17 -3.12643 0.00000 0.00000 -0.00000 0.00000 -3.12643 D18 3.02153 0.00000 0.00000 -0.00000 0.00000 3.02153 D19 -0.11977 0.00000 0.00000 -0.00000 0.00000 -0.11977 D20 1.75482 0.00000 0.00000 -0.00000 0.00000 1.75482 D21 -0.35507 0.00000 0.00000 -0.00000 0.00000 -0.35507 D22 -2.44382 0.00000 0.00000 -0.00000 0.00000 -2.44382 D23 -1.23873 0.00000 0.00000 -0.00000 0.00000 -1.23873 D24 2.93458 -0.00000 0.00000 0.00000 0.00000 2.93458 D25 0.84582 0.00000 0.00000 -0.00000 0.00000 0.84582 D26 0.01281 0.00000 -0.00000 -0.00000 -0.00000 0.01281 D27 -3.07380 0.00000 0.00000 0.00000 0.00000 -3.07380 D28 -0.01189 0.00000 0.00000 0.00000 0.00000 -0.01189 D29 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D30 1.20705 -0.00000 0.00000 -0.00000 -0.00000 1.20705 D31 -0.89110 -0.00000 -0.00000 0.00000 0.00000 -0.89110 D32 -2.95694 -0.00000 -0.00000 0.00000 -0.00000 -2.95694 D33 -2.99504 -0.00000 -0.00000 0.00000 -0.00000 -2.99504 D34 1.19000 -0.00000 -0.00000 0.00000 -0.00000 1.19000 D35 -0.87585 0.00000 -0.00000 0.00000 -0.00000 -0.87585 D36 -0.89370 0.00000 0.00000 -0.00000 -0.00000 -0.89370 D37 -2.99185 -0.00000 -0.00000 -0.00000 -0.00000 -2.99185 D38 1.22549 0.00000 -0.00000 -0.00000 -0.00000 1.22549 D39 -0.08501 0.00000 -0.00000 -0.00000 -0.00000 -0.08501 D40 -3.12102 0.00000 -0.00000 0.00000 -0.00000 -3.12102 D41 1.93259 -0.00000 -0.00000 -0.00000 -0.00000 1.93259 D42 -1.10342 -0.00000 -0.00000 -0.00000 -0.00000 -1.10342 D43 -2.24580 -0.00000 -0.00000 -0.00000 -0.00000 -2.24580 D44 1.00138 -0.00000 -0.00000 -0.00000 -0.00000 1.00138 D45 0.14492 0.00000 0.00000 0.00000 0.00000 0.14492 D46 -3.00558 0.00000 -0.00000 0.00000 0.00000 -3.00558 D47 -1.89534 0.00000 0.00000 0.00000 0.00000 -1.89534 D48 1.23735 0.00000 0.00000 0.00000 0.00000 1.23735 D49 2.30363 0.00000 0.00000 0.00000 0.00000 2.30363 D50 -0.84687 0.00000 -0.00000 0.00000 0.00000 -0.84687 D51 -3.06592 0.00000 -0.00000 0.00000 0.00000 -3.06592 D52 0.01342 0.00000 -0.00000 0.00000 0.00000 0.01342 D53 -0.02616 0.00000 -0.00000 -0.00000 -0.00000 -0.02616 D54 3.05318 0.00000 0.00000 -0.00000 0.00000 3.05318 D55 0.01758 -0.00000 -0.00000 -0.00000 -0.00000 0.01758 D56 3.10871 0.00000 0.00000 -0.00000 -0.00000 3.10871 D57 -3.01955 -0.00000 -0.00000 0.00000 0.00000 -3.01955 D58 0.07157 0.00000 -0.00000 0.00000 0.00000 0.07158 D59 3.13624 -0.00000 0.00000 0.00000 0.00000 3.13624 D60 -0.04810 0.00000 0.00000 -0.00000 0.00000 -0.04810 D61 0.05479 -0.00000 -0.00000 0.00000 -0.00000 0.05479 D62 -3.12956 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D63 -3.10513 0.00000 -0.00000 0.00000 0.00000 -3.10513 D64 0.07873 -0.00000 -0.00000 0.00000 -0.00000 0.07873 D65 0.07982 -0.00000 -0.00000 0.00000 -0.00000 0.07982 D66 -3.01951 -0.00000 -0.00000 0.00000 -0.00000 -3.01951 D67 -0.03502 0.00000 0.00000 -0.00000 0.00000 -0.03502 D68 3.06224 0.00000 0.00000 -0.00000 0.00000 3.06224 D69 3.04960 0.00000 0.00000 -0.00000 -0.00000 3.04960 D70 -0.04037 -0.00000 -0.00000 -0.00000 -0.00000 -0.04037 D71 0.06220 0.00000 -0.00000 -0.00000 -0.00000 0.06220 D72 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D73 -3.07063 0.00000 -0.00000 0.00000 0.00000 -3.07063 D74 0.00848 0.00000 -0.00000 -0.00000 -0.00000 0.00848 D75 0.00556 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D76 3.13509 0.00000 -0.00000 0.00000 0.00000 3.13509 D77 -3.12244 -0.00000 0.00000 -0.00000 0.00000 -3.12244 D78 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D79 -3.01345 0.00000 0.00000 0.00000 0.00000 -3.01344 D80 0.12551 0.00000 0.00000 0.00000 0.00000 0.12551 D81 0.14087 0.00000 0.00000 -0.00000 0.00000 0.14087 D82 -3.00337 0.00000 0.00000 -0.00000 0.00000 -3.00337 D83 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D84 0.01126 0.00000 0.00000 -0.00000 0.00000 0.01126 D85 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D86 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D87 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D88 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D89 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D90 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D91 -0.00143 0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.13002 -0.00000 -0.00000 -0.00000 -0.00000 3.13002 D94 -0.00806 -0.00000 -0.00000 -0.00000 -0.00000 -0.00806 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D96 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13715 -0.00000 -0.00000 -0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D101 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D102 -0.00182 -0.00000 -0.00000 0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.13929 0.00000 0.00000 -0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 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=-3.329709D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180821 5.337589 7.760669 2 9 0 -0.065331 7.398001 1.234118 3 9 0 2.941064 10.139647 4.857079 4 8 0 2.665818 5.910224 5.075261 5 1 0 1.717757 5.731088 5.009072 6 7 0 4.865934 6.190710 1.581531 7 7 0 4.824220 8.209456 2.603029 8 7 0 4.673128 7.215000 3.505713 9 7 0 1.849999 7.718107 8.777659 10 7 0 -0.031878 9.146392 15.999500 11 6 0 4.939198 7.543448 1.468843 12 6 0 4.689482 6.023403 2.879548 13 6 0 4.375557 7.505608 4.883142 14 6 0 2.865277 7.303771 5.167619 15 6 0 2.033317 8.086898 4.105113 16 6 0 1.298530 7.379779 3.150198 17 6 0 0.637452 8.089849 2.156827 18 6 0 0.641854 9.487204 2.121823 19 6 0 1.402790 10.181005 3.048612 20 6 0 2.095270 9.476726 3.997752 21 6 0 2.499603 7.834536 6.496029 22 6 0 2.164474 7.109590 7.622654 23 6 0 1.772728 5.494184 9.386779 24 6 0 1.638389 6.841803 9.765017 25 6 0 1.282458 7.313118 11.110283 26 6 0 1.203271 6.432857 12.198621 27 6 0 0.864325 6.900220 13.459521 28 6 0 0.600943 8.264505 13.644910 29 6 0 0.679961 9.154705 12.563806 30 6 0 1.019241 8.676855 11.308205 31 6 0 0.251998 8.750669 14.943451 32 1 0 5.089525 8.052584 0.526563 33 1 0 4.570691 5.088835 3.406843 34 1 0 1.273431 6.296774 3.125136 35 1 0 0.009657 9.985064 1.385599 36 1 0 2.496897 8.912404 6.617828 37 1 0 1.634147 4.615686 10.003560 38 1 0 1.414542 5.375950 12.075089 39 1 0 0.805588 6.217438 14.300476 40 1 0 0.474714 10.209454 12.714197 41 1 0 1.082956 9.354955 10.464121 42 1 0 4.665399 8.536173 5.075207 43 1 0 4.939802 6.833739 5.533993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203219 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243982 0.000000 5 H 2.817899 4.495362 4.577660 0.967104 0.000000 6 N 6.791126 5.088774 5.479821 4.138276 4.676570 7 N 6.468109 5.141993 3.514636 4.007131 4.645585 8 N 5.276450 5.258006 3.657841 2.862729 3.632671 9 N 2.609708 7.789478 4.735528 4.200209 4.262391 10 N 9.342449 14.868574 11.574907 11.708516 11.641092 11 C 7.215368 5.012142 4.713061 4.565296 5.118159 12 C 5.530738 5.215862 4.889894 2.988173 3.667624 13 C 4.218688 5.748778 2.999436 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953271 15 C 4.576412 3.622363 2.367116 2.465594 2.542943 16 C 5.119123 2.351980 3.637064 2.781175 2.519791 17 C 6.431171 1.350537 4.098739 4.169207 3.855660 18 C 7.168285 2.377582 3.632310 5.061028 4.858208 19 C 6.802021 3.632200 2.374563 4.893068 4.872819 20 C 5.594579 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870022 2.862618 2.397746 2.691991 22 C 1.777442 6.772636 4.175253 2.859901 2.988416 23 C 1.683833 8.571397 6.592686 4.422656 4.384456 24 C 2.564040 8.717124 6.054800 4.890528 4.884568 25 C 3.991201 9.968068 7.059943 6.348487 6.317997 26 C 4.674466 11.079764 8.405858 7.290710 7.242016 27 C 6.054080 12.270799 9.423838 8.632571 8.573523 28 C 6.759226 12.458832 9.285380 9.123883 9.068802 29 C 6.316097 11.489269 8.091745 8.399321 8.358958 30 C 5.008490 10.212688 6.888410 7.015345 6.988887 31 C 8.183021 13.779558 10.530681 10.548736 10.486096 32 H 8.256152 5.244202 5.265462 5.581640 6.070506 33 H 4.972842 5.616554 5.501780 2.662112 3.334495 34 H 4.819913 2.565333 4.533023 2.427169 2.016592 35 H 8.182573 2.592578 4.546231 6.105171 5.843242 36 H 3.766336 6.151647 2.191722 3.379516 3.649099 37 H 2.418793 9.355887 7.662144 5.198876 5.118205 38 H 4.382108 11.126785 8.781955 7.130830 7.081430 39 H 6.740510 13.148457 10.446134 9.415914 9.348731 40 H 7.154251 11.831658 8.235415 9.035356 8.998326 41 H 4.965197 9.504797 5.958793 6.588735 6.579736 42 H 4.859606 6.199130 2.364750 3.300596 4.069578 43 H 3.848185 6.622588 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001383 0.000000 10 N 15.511365 14.280231 13.489332 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440888 12 C 1.320596 2.207588 1.346200 6.761834 14.289067 13 C 3.587487 2.428089 1.438859 4.646597 12.070256 14 C 4.254592 3.351842 2.457262 3.772911 11.363028 15 C 4.241192 3.171816 2.843957 4.690661 12.118746 16 C 4.074428 3.663093 3.397271 5.664530 13.038232 17 C 4.670947 4.212177 4.344138 6.741207 13.899060 18 C 5.385316 4.399589 4.830034 6.992101 13.898201 19 C 5.483443 3.973882 4.438608 6.252027 13.071121 20 C 4.930781 3.316384 3.464515 5.099060 12.193270 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822205 1.342843 8.896296 23 C 8.424663 7.918558 6.779415 2.307126 7.766809 24 C 8.821021 7.957015 6.966191 1.336999 6.853444 25 C 10.241983 9.258557 8.326810 2.434595 5.384498 26 C 11.233714 10.408793 9.392460 3.711213 4.830688 27 C 12.554000 11.630060 10.662287 4.853897 3.507130 28 C 12.962094 11.822108 10.976679 5.054584 2.592736 29 C 12.120973 10.829842 10.087463 4.215176 3.508672 30 C 10.751100 9.511910 8.738810 2.830728 4.830483 31 C 14.366026 13.171338 12.358258 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569696 14.007942 34 H 3.911527 4.066823 3.542022 5.856931 13.250412 35 H 6.165949 5.273987 5.823753 7.947862 14.638006 36 H 6.195501 4.693526 4.159618 2.551410 9.719322 37 H 9.157277 8.823810 7.629801 3.342820 7.697677 38 H 11.076582 10.458230 9.350652 4.067968 5.631108 39 H 13.351354 12.527881 11.509992 5.817586 3.488095 40 H 12.624158 11.187222 10.554128 4.857422 3.489979 41 H 10.159909 8.781002 8.117153 2.472200 5.650379 42 H 4.212740 2.498726 2.051553 4.722697 11.907013 43 H 4.005109 3.239831 2.080960 4.566220 11.814940 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579837 2.535609 1.560245 0.000000 16 C 4.013502 3.662180 3.533698 2.555477 1.397065 17 C 4.390546 4.605592 4.663428 3.827008 2.396720 18 C 4.761484 5.381018 5.048975 4.357507 2.798297 19 C 4.685996 5.302508 4.400068 3.861028 2.428795 20 C 4.268592 4.461588 3.141486 2.585195 1.395345 21 C 5.595440 4.599425 2.495756 1.476517 2.448997 22 C 6.764371 5.482018 3.542688 2.560474 3.653139 23 C 8.770389 7.150635 5.577032 4.719065 5.889487 24 C 8.956236 7.575529 5.636083 4.780663 5.808679 25 C 10.314173 9.000899 6.955688 6.149850 7.087660 26 C 11.415722 9.958235 8.045522 7.277070 8.302391 27 C 12.680485 11.284346 9.287062 8.539455 9.501562 28 C 12.945926 11.731654 9.570382 8.826929 9.648366 29 C 11.993142 10.939203 8.681564 7.931277 8.632571 30 C 10.651935 9.568372 7.342895 6.557439 7.298009 31 C 14.317552 13.140282 10.943662 10.222017 11.003784 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989264 34 H 4.211336 3.435761 3.764977 2.778444 2.177688 35 H 5.501708 6.310896 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918488 2.196932 2.685164 37 H 9.609191 7.878343 6.487346 5.668140 6.855679 38 H 11.384801 9.782760 8.063941 7.316711 8.441127 39 H 13.546063 12.064819 10.153336 9.425047 10.437798 40 H 12.389399 11.489457 9.157117 8.432593 9.002823 41 H 9.953250 9.035043 6.738592 5.952894 6.553482 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398740 1.385396 0.000000 20 C 2.397985 2.727209 2.373107 1.369819 0.000000 21 C 3.583848 4.728791 5.031523 4.312029 3.016896 22 C 4.563521 5.759163 6.183087 5.561979 4.329900 23 C 6.532631 7.765212 8.366760 7.891483 6.708672 24 C 6.645356 7.774577 8.149212 7.504391 6.357115 25 C 7.960381 9.010200 9.269813 8.557441 7.478633 26 C 9.098335 10.193302 10.544482 9.889949 8.792898 27 C 10.329601 11.367391 11.631224 10.928884 9.883252 28 C 10.555015 11.489468 11.587847 10.798030 9.837182 29 C 9.599428 10.461402 10.447346 9.597640 8.688157 30 C 8.265198 9.178129 9.229773 8.404193 7.432386 31 C 11.918700 12.809489 12.848682 12.035671 11.123540 32 H 4.659159 4.741318 4.938093 4.948022 4.800302 33 H 4.002665 5.102842 6.035949 6.007839 5.072522 34 H 1.083585 2.134762 3.403581 3.887137 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942806 2.710085 37 H 7.397393 8.639122 9.318697 8.910534 7.740290 38 H 9.147812 10.312178 10.796618 10.225750 9.084224 39 H 11.221530 12.288303 12.611018 11.944494 10.882663 40 H 10.007788 10.769274 10.618285 9.710081 8.896039 41 H 7.579001 8.414873 8.354998 7.468227 6.546260 42 H 4.047062 4.994047 5.080930 4.178179 2.941278 43 H 4.386285 5.611887 6.095583 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423869 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800486 3.603184 2.553303 1.469206 0.000000 26 C 6.013713 4.724548 3.018583 2.505791 1.402002 27 C 7.213689 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213391 4.260744 2.791762 29 C 6.470848 5.549889 4.968607 3.755172 2.422225 30 C 5.104705 4.165474 3.793286 2.476326 1.402938 31 C 8.789197 7.742402 6.617698 5.690521 4.221561 32 H 6.510742 7.733024 9.800508 9.936064 11.271898 33 H 4.622916 5.257983 6.614570 7.217872 8.666193 34 H 3.902708 4.656425 6.332584 6.672202 8.049572 35 H 6.077919 7.198086 9.343196 9.096566 10.165078 36 H 1.084731 2.090530 4.458221 3.863836 4.920846 37 H 4.838677 3.488484 1.082305 2.238865 2.936778 38 H 6.192569 4.836536 2.714643 2.745043 2.168160 39 H 8.148257 6.872832 5.059928 4.653361 3.406648 40 H 6.957444 6.195826 5.915262 4.625243 3.407895 41 H 4.479321 3.779587 4.067186 2.667055 2.150912 42 H 2.683599 3.844379 6.017549 5.833353 7.025831 43 H 2.807432 3.484400 5.164177 5.366653 6.685879 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408199 13.654364 13.866625 12.866785 11.541262 33 H 9.510062 10.866213 11.430739 10.747979 9.376471 34 H 9.074777 10.360069 10.723332 9.879700 8.525961 35 H 11.443966 12.491050 12.393573 11.229031 10.059264 36 H 6.242345 7.315937 7.307140 6.222108 4.923270 37 H 2.882023 4.213714 5.257454 5.297927 4.309676 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194712 9.349932 9.488594 8.505611 7.222502 43 H 7.651120 8.912234 9.309123 8.541159 7.218684 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851205 4.165214 0.000000 34 H 12.113526 4.939435 3.522840 0.000000 35 H 13.616087 5.502497 6.990101 4.269262 0.000000 36 H 8.624484 6.675666 5.406545 4.531808 5.891790 37 H 6.588698 10.656706 7.236286 7.090056 10.282921 38 H 4.579055 12.411217 9.229420 8.998304 11.725307 39 H 2.671543 14.540995 11.581061 11.185410 13.476742 40 H 2.673430 13.209352 11.385280 10.387353 11.340361 41 H 4.595656 10.793693 8.953728 7.952952 9.163437 42 H 10.812325 4.593898 3.830999 4.508119 6.114608 43 H 10.685880 5.155808 2.775915 4.419638 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592396 2.217534 0.000000 39 H 8.315434 4.660000 2.455865 0.000000 40 H 6.552654 6.323138 4.965330 4.308358 0.000000 41 H 4.121777 4.793391 4.305537 4.963725 2.482534 42 H 2.687682 6.989090 8.339870 10.265489 8.872198 43 H 3.385754 5.985328 7.572221 9.711991 9.104274 41 42 43 41 H 0.000000 42 H 6.522629 0.000000 43 H 6.748181 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400621 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566957376 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119305775 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2491 2252. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3020 2904. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 1 cycles NFock= 1 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 -0.000000432 -0.000000111 -0.000000254 2 9 -0.000000098 0.000001177 -0.000000021 3 9 0.000000577 0.000000212 0.000000423 4 8 -0.000000339 0.000000190 -0.000000225 5 1 -0.000000368 0.000000325 -0.000000252 6 7 -0.000000320 0.000000214 -0.000000207 7 7 0.000000095 0.000000083 0.000000048 8 7 -0.000000078 -0.000000009 -0.000000069 9 7 0.000000041 -0.000000221 -0.000000002 10 7 0.000000333 -0.000000812 0.000000209 11 6 -0.000000065 0.000000203 -0.000000010 12 6 -0.000000300 0.000000041 -0.000000238 13 6 -0.000000048 -0.000000142 0.000000017 14 6 -0.000000077 0.000000142 -0.000000062 15 6 0.000000093 0.000000255 0.000000078 16 6 -0.000000023 0.000000720 0.000000020 17 6 0.000000092 0.000000978 0.000000112 18 6 0.000000278 0.000000841 0.000000235 19 6 0.000000425 0.000000919 0.000000265 20 6 0.000000292 0.000000212 0.000000239 21 6 0.000000049 -0.000000031 0.000000052 22 6 -0.000000077 -0.000000073 -0.000000052 23 6 -0.000000383 -0.000000287 -0.000000321 24 6 -0.000000113 -0.000000257 -0.000000158 25 6 -0.000000028 -0.000000411 -0.000000005 26 6 -0.000000226 -0.000000551 -0.000000165 27 6 -0.000000144 -0.000000632 -0.000000095 28 6 0.000000163 -0.000000608 0.000000124 29 6 0.000000373 -0.000000481 0.000000253 30 6 0.000000287 -0.000000364 0.000000153 31 6 0.000000294 -0.000000738 0.000000151 32 1 0.000000042 0.000000307 0.000000044 33 1 -0.000000496 0.000000017 -0.000000354 34 1 -0.000000274 0.000000701 -0.000000170 35 1 0.000000431 0.000001161 0.000000356 36 1 0.000000254 -0.000000045 0.000000179 37 1 -0.000000550 -0.000000301 -0.000000412 38 1 -0.000000417 -0.000000553 -0.000000299 39 1 -0.000000244 -0.000000750 -0.000000183 40 1 0.000000560 -0.000000461 0.000000367 41 1 0.000000387 -0.000000274 0.000000252 42 1 0.000000175 -0.000000241 0.000000106 43 1 -0.000000143 -0.000000344 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000057 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 26 56 Trust test= 0.00D+00 RLast= 4.53D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00027 0.00308 0.00550 0.00663 0.01115 Eigenvalues --- 0.01282 0.01456 0.01567 0.01599 0.01796 Eigenvalues --- 0.01828 0.01841 0.01935 0.02023 0.02063 Eigenvalues --- 0.02086 0.02101 0.02125 0.02131 0.02166 Eigenvalues --- 0.02170 0.02188 0.02196 0.02202 0.02266 Eigenvalues --- 0.02323 0.02359 0.02429 0.02452 0.02482 Eigenvalues --- 0.02586 0.03929 0.04672 0.05406 0.05546 Eigenvalues --- 0.05688 0.06523 0.06592 0.07328 0.07402 Eigenvalues --- 0.07906 0.08446 0.09212 0.11764 0.12817 Eigenvalues --- 0.15193 0.15624 0.15868 0.15897 0.15978 Eigenvalues --- 0.16000 0.16002 0.16006 0.16033 0.16093 Eigenvalues --- 0.16143 0.16670 0.18950 0.21311 0.22010 Eigenvalues --- 0.22948 0.23101 0.23411 0.23729 0.23875 Eigenvalues --- 0.24092 0.24607 0.24745 0.24928 0.24977 Eigenvalues --- 0.25095 0.25617 0.25893 0.26091 0.26601 Eigenvalues --- 0.27131 0.29657 0.32565 0.34029 0.34379 Eigenvalues --- 0.34582 0.34912 0.35042 0.35287 0.35294 Eigenvalues --- 0.35312 0.35387 0.35425 0.35596 0.35771 Eigenvalues --- 0.35920 0.36132 0.36431 0.37907 0.40130 Eigenvalues --- 0.40994 0.41345 0.41473 0.41868 0.42357 Eigenvalues --- 0.43635 0.43883 0.44706 0.44947 0.45443 Eigenvalues --- 0.45847 0.46452 0.46614 0.46989 0.48415 Eigenvalues --- 0.48674 0.51421 0.52219 0.52454 0.53108 Eigenvalues --- 0.53649 0.54204 0.55137 0.56480 0.57465 Eigenvalues --- 0.59996 0.67623 1.26223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-9.36051498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13288 0.86712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 0.00000 -0.00000 0.00000 0.00000 2.55214 R4 2.60019 0.00000 -0.00000 0.00000 0.00000 2.60019 R5 1.82756 0.00000 -0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 -0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 -0.00000 0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 -0.00000 -0.00000 0.00000 0.00000 2.49557 R9 2.55400 0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 -0.00000 -0.00000 0.00000 0.00000 2.49499 R11 2.54395 0.00000 0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 0.00000 -0.00000 0.00000 0.00000 2.71905 R13 2.53760 -0.00000 -0.00000 0.00000 -0.00000 2.53760 R14 2.52656 -0.00000 0.00000 -0.00000 -0.00000 2.52656 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 0.00000 -0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 -0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R21 2.94844 -0.00000 0.00000 -0.00000 -0.00000 2.94844 R22 2.79021 -0.00000 -0.00000 0.00000 -0.00000 2.79021 R23 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 0.00000 -0.00000 0.00000 0.00000 2.63682 R25 2.62394 -0.00000 -0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64146 -0.00000 0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R29 2.06107 -0.00000 -0.00000 0.00000 0.00000 2.06107 R30 2.58858 0.00000 0.00000 0.00000 0.00000 2.58858 R31 2.60970 -0.00000 0.00000 -0.00000 -0.00000 2.60970 R32 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65719 0.00000 -0.00000 0.00000 0.00000 2.65719 R34 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 0.00000 0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R39 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R40 2.64900 -0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.65066 -0.00000 -0.00000 0.00000 0.00000 2.65066 R43 2.70193 -0.00000 -0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R45 2.05036 -0.00000 -0.00000 0.00000 0.00000 2.05036 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90292 0.00000 0.00000 0.00000 0.00000 1.90292 A3 1.78723 0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 -0.00000 0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 -0.00000 -0.00000 0.00000 0.00000 1.91695 A6 2.11052 -0.00000 -0.00000 0.00000 0.00000 2.11052 A7 2.24793 0.00000 0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 -0.00000 0.00000 -0.00000 -0.00000 1.95546 A9 2.01093 0.00000 -0.00000 0.00000 0.00000 2.01093 A10 2.15096 0.00000 0.00000 -0.00000 0.00000 2.15096 A11 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A12 1.92481 -0.00000 -0.00000 0.00000 0.00000 1.92481 A13 2.21985 0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 0.00000 -0.00000 0.00000 0.00000 2.13853 A15 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 0.00000 0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 0.00000 0.00000 -0.00000 -0.00000 1.91698 A18 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A20 1.91761 -0.00000 -0.00000 0.00000 0.00000 1.91761 A21 1.82799 0.00000 0.00000 0.00000 0.00000 1.82799 A22 1.95608 -0.00000 -0.00000 0.00000 0.00000 1.95608 A23 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A24 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A25 1.93866 0.00000 0.00000 0.00000 0.00000 1.93866 A26 1.87569 -0.00000 -0.00000 -0.00000 -0.00000 1.87569 A27 2.08503 -0.00000 -0.00000 0.00000 0.00000 2.08503 A28 2.12782 0.00000 -0.00000 0.00000 0.00000 2.12782 A29 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 A30 2.07210 0.00000 -0.00000 -0.00000 -0.00000 2.07210 A31 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A32 2.07548 -0.00000 -0.00000 -0.00000 -0.00000 2.07548 A33 2.06526 -0.00000 0.00000 -0.00000 -0.00000 2.06526 A34 2.09052 -0.00000 -0.00000 -0.00000 -0.00000 2.09052 A35 2.12661 0.00000 -0.00000 0.00000 0.00000 2.12661 A36 2.07786 0.00000 -0.00000 0.00000 0.00000 2.07786 A37 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 A38 2.14283 -0.00000 -0.00000 -0.00000 -0.00000 2.14283 A39 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 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0.00000 -3.12102 D41 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 D42 -1.10342 -0.00000 0.00000 0.00000 0.00000 -1.10342 D43 -2.24580 0.00000 0.00000 0.00000 0.00000 -2.24580 D44 1.00138 0.00000 0.00000 0.00000 0.00000 1.00138 D45 0.14492 -0.00000 -0.00000 -0.00000 -0.00000 0.14491 D46 -3.00558 -0.00000 -0.00000 -0.00000 -0.00000 -3.00558 D47 -1.89534 -0.00000 -0.00000 -0.00000 -0.00000 -1.89534 D48 1.23735 -0.00000 -0.00000 -0.00000 -0.00000 1.23735 D49 2.30363 -0.00000 -0.00000 -0.00000 -0.00000 2.30363 D50 -0.84687 -0.00000 -0.00000 -0.00000 -0.00000 -0.84687 D51 -3.06592 -0.00000 -0.00000 -0.00000 -0.00000 -3.06592 D52 0.01342 -0.00000 -0.00000 -0.00000 -0.00000 0.01342 D53 -0.02616 -0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05318 0.00000 -0.00000 0.00000 0.00000 3.05318 D55 0.01758 0.00000 0.00000 0.00000 0.00000 0.01758 D56 3.10871 0.00000 0.00000 0.00000 0.00000 3.10871 D57 -3.01955 0.00000 -0.00000 -0.00000 -0.00000 -3.01955 D58 0.07158 0.00000 -0.00000 -0.00000 -0.00000 0.07157 D59 3.13624 0.00000 -0.00000 0.00000 0.00000 3.13625 D60 -0.04810 0.00000 -0.00000 0.00000 0.00000 -0.04810 D61 0.05479 -0.00000 0.00000 0.00000 0.00000 0.05479 D62 -3.12956 -0.00000 0.00000 -0.00000 0.00000 -3.12956 D63 -3.10513 -0.00000 -0.00000 -0.00000 -0.00000 -3.10513 D64 0.07873 -0.00000 0.00000 -0.00000 -0.00000 0.07873 D65 0.07982 0.00000 0.00000 -0.00000 -0.00000 0.07982 D66 -3.01951 0.00000 0.00000 -0.00000 -0.00000 -3.01951 D67 -0.03502 -0.00000 -0.00000 -0.00000 -0.00000 -0.03502 D68 3.06224 -0.00000 -0.00000 0.00000 -0.00000 3.06224 D69 3.04960 0.00000 0.00000 0.00000 0.00000 3.04960 D70 -0.04037 0.00000 0.00000 0.00000 0.00000 -0.04037 D71 0.06220 -0.00000 0.00000 0.00000 0.00000 0.06220 D72 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D73 -3.07063 -0.00000 -0.00000 0.00000 0.00000 -3.07063 D74 0.00848 -0.00000 0.00000 0.00000 0.00000 0.00848 D75 0.00556 0.00000 0.00000 -0.00000 -0.00000 0.00556 D76 3.13509 -0.00000 -0.00000 -0.00000 -0.00000 3.13509 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-0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 0.00000 0.00000 -0.00000 0.00000 3.13715 D98 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D99 0.00118 0.00000 -0.00000 0.00000 0.00000 0.00118 D100 3.14144 0.00000 -0.00000 -0.00000 -0.00000 3.14144 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 0.00000 0.00000 -3.13929 D106 0.00056 0.00000 -0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.739856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180823 5.337589 7.760669 2 9 0 -0.065337 7.398001 1.234126 3 9 0 2.941067 10.139646 4.857079 4 8 0 2.665822 5.910224 5.075261 5 1 0 1.717761 5.731087 5.009072 6 7 0 4.865932 6.190711 1.581528 7 7 0 4.824220 8.209456 2.603026 8 7 0 4.673129 7.215001 3.505710 9 7 0 1.850002 7.718107 8.777659 10 7 0 -0.031885 9.146393 15.999498 11 6 0 4.939196 7.543449 1.468840 12 6 0 4.689482 6.023403 2.879545 13 6 0 4.375560 7.505608 4.883140 14 6 0 2.865281 7.303770 5.167619 15 6 0 2.033319 8.086897 4.105115 16 6 0 1.298530 7.379778 3.150202 17 6 0 0.637449 8.089848 2.156833 18 6 0 0.641851 9.487203 2.121828 19 6 0 1.402789 10.181005 3.048616 20 6 0 2.095271 9.476726 3.997754 21 6 0 2.499608 7.834536 6.496029 22 6 0 2.164478 7.109590 7.622654 23 6 0 1.772729 5.494184 9.386778 24 6 0 1.638390 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110282 26 6 0 1.203268 6.432857 12.198620 27 6 0 0.864320 6.900220 13.459519 28 6 0 0.600940 8.264505 13.644908 29 6 0 0.679962 9.154706 12.563805 30 6 0 1.019244 8.676856 11.308205 31 6 0 0.251993 8.750669 14.943449 32 1 0 5.089521 8.052585 0.526560 33 1 0 4.570691 5.088835 3.406840 34 1 0 1.273430 6.296774 3.125140 35 1 0 0.009652 9.985063 1.385605 36 1 0 2.496903 8.912403 6.617829 37 1 0 1.634146 4.615686 10.003560 38 1 0 1.414537 5.375949 12.075087 39 1 0 0.805580 6.217437 14.300474 40 1 0 0.474716 10.209455 12.714196 41 1 0 1.082962 9.354956 10.464120 42 1 0 4.665402 8.536173 5.075205 43 1 0 4.939806 6.833739 5.533990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203215 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817899 4.495360 4.577660 0.967104 0.000000 6 N 6.791127 5.088777 5.479820 4.138276 4.676568 7 N 6.468110 5.141995 3.514634 4.007131 4.645584 8 N 5.276451 5.258008 3.657840 2.862729 3.632671 9 N 2.609708 7.789473 4.735528 4.200209 4.262392 10 N 9.342449 14.868564 11.574907 11.708516 11.641092 11 C 7.215369 5.012145 4.713059 4.565296 5.118158 12 C 5.530740 5.215863 4.889893 2.988173 3.667623 13 C 4.218690 5.748779 2.999435 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576410 3.622363 2.367116 2.465593 2.542942 16 C 5.119120 2.351980 3.637064 2.781175 2.519789 17 C 6.431168 1.350537 4.098739 4.169207 3.855658 18 C 7.168282 2.377582 3.632310 5.061028 4.858206 19 C 6.802019 3.632200 2.374563 4.893068 4.872819 20 C 5.594578 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870020 2.862617 2.397746 2.691992 22 C 1.777442 6.772632 4.175253 2.859901 2.988417 23 C 1.683833 8.571391 6.592686 4.422656 4.384456 24 C 2.564040 8.717118 6.054799 4.890528 4.884568 25 C 3.991201 9.968061 7.059943 6.348487 6.317996 26 C 4.674466 11.079756 8.405858 7.290710 7.242015 27 C 6.054080 12.270790 9.423839 8.632571 8.573522 28 C 6.759226 12.458823 9.285380 9.123882 9.068801 29 C 6.316097 11.489261 8.091745 8.399321 8.358958 30 C 5.008490 10.212681 6.888409 7.015344 6.988887 31 C 8.183021 13.779549 10.530681 10.548736 10.486095 32 H 8.256153 5.244205 5.265460 5.581640 6.070505 33 H 4.972844 5.616555 5.501778 2.662111 3.334493 34 H 4.819910 2.565333 4.533023 2.427169 2.016590 35 H 8.182569 2.592578 4.546231 6.105171 5.843241 36 H 3.766336 6.151646 2.191722 3.379516 3.649100 37 H 2.418793 9.355880 7.662144 5.198876 5.118204 38 H 4.382108 11.126777 8.781956 7.130829 7.081429 39 H 6.740509 13.148448 10.446134 9.415913 9.348730 40 H 7.154251 11.831651 8.235414 9.035356 8.998326 41 H 4.965197 9.504792 5.958792 6.588735 6.579737 42 H 4.859608 6.199131 2.364749 3.300596 4.069578 43 H 3.848188 6.622589 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950665 6.871207 6.001384 0.000000 10 N 15.511367 14.280233 13.489335 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440890 12 C 1.320596 2.207588 1.346200 6.761835 14.289070 13 C 3.587487 2.428089 1.438859 4.646598 12.070259 14 C 4.254592 3.351842 2.457262 3.772911 11.363028 15 C 4.241192 3.171817 2.843957 4.690659 12.118743 16 C 4.074429 3.663094 3.397272 5.664527 13.038226 17 C 4.670949 4.212178 4.344139 6.741203 13.899053 18 C 5.385317 4.399591 4.830035 6.992097 13.898194 19 C 5.483443 3.973883 4.438608 6.252024 13.071116 20 C 4.930781 3.316383 3.464514 5.099058 12.193267 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681122 5.786242 4.822206 1.342843 8.896296 23 C 8.424665 7.918560 6.779417 2.307126 7.766809 24 C 8.821022 7.957016 6.966193 1.336998 6.853444 25 C 10.241984 9.258558 8.326812 2.434595 5.384498 26 C 11.233716 10.408795 9.392463 3.711213 4.830688 27 C 12.554002 11.630062 10.662290 4.853897 3.507131 28 C 12.962095 11.822110 10.976681 5.054584 2.592737 29 C 12.120974 10.829843 10.087464 4.215176 3.508672 30 C 10.751100 9.511910 8.738811 2.830728 4.830483 31 C 14.366028 13.171340 12.358260 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335146 33 H 2.152455 3.232440 2.130927 6.569697 14.007944 34 H 3.911529 4.066825 3.542023 5.856928 13.250406 35 H 6.165950 5.273989 5.823754 7.947858 14.637997 36 H 6.195501 4.693525 4.159618 2.551410 9.719322 37 H 9.157279 8.823812 7.629804 3.342820 7.697677 38 H 11.076585 10.458233 9.350655 4.067968 5.631108 39 H 13.351357 12.527884 11.509995 5.817586 3.488095 40 H 12.624158 11.187222 10.554129 4.857422 3.489979 41 H 10.159909 8.781001 8.117154 2.472200 5.650379 42 H 4.212740 2.498726 2.051553 4.722698 11.907017 43 H 4.005109 3.239831 2.080960 4.566222 11.814945 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579837 2.535610 1.560245 0.000000 16 C 4.013504 3.662181 3.533699 2.555477 1.397065 17 C 4.390548 4.605593 4.663429 3.827008 2.396720 18 C 4.761486 5.381019 5.048975 4.357507 2.798297 19 C 4.685997 5.302508 4.400068 3.861028 2.428795 20 C 4.268591 4.461587 3.141486 2.585196 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448996 22 C 6.764371 5.482018 3.542689 2.560474 3.653137 23 C 8.770390 7.150637 5.577034 4.719065 5.889485 24 C 8.956237 7.575531 5.636085 4.780663 5.808676 25 C 10.314174 9.000901 6.955690 6.149850 7.087658 26 C 11.415724 9.958237 8.045525 7.277070 8.302388 27 C 12.680487 11.284348 9.287065 8.539455 9.501560 28 C 12.945927 11.731656 9.570385 8.826929 9.648363 29 C 11.993143 10.939205 8.681566 7.931277 8.632568 30 C 10.651936 9.568373 7.342897 6.557439 7.298006 31 C 14.317554 13.140284 10.943665 10.222017 11.003781 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303741 3.989264 34 H 4.211338 3.435762 3.764978 2.778445 2.177688 35 H 5.501710 6.310897 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918488 2.196932 2.685163 37 H 9.609193 7.878346 6.487349 5.668140 6.855676 38 H 11.384804 9.782763 8.063945 7.316711 8.441125 39 H 13.546066 12.064823 10.153340 9.425047 10.437795 40 H 12.389399 11.489458 9.157118 8.432593 9.002820 41 H 9.953249 9.035043 6.738592 5.952894 6.553480 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583847 4.728789 5.031522 4.312029 3.016895 22 C 4.563518 5.759160 6.183084 5.561977 4.329899 23 C 6.532627 7.765207 8.366755 7.891480 6.708670 24 C 6.645352 7.774572 8.149207 7.504387 6.357113 25 C 7.960376 9.010195 9.269808 8.557437 7.478631 26 C 9.098330 10.193295 10.544475 9.889945 8.792895 27 C 10.329595 11.367383 11.631217 10.928880 9.883250 28 C 10.555010 11.489461 11.587840 10.798025 9.837179 29 C 9.599423 10.461396 10.447339 9.597636 8.688155 30 C 8.265194 9.178124 9.229767 8.404189 7.432383 31 C 11.918694 12.809482 12.848675 12.035666 11.123537 32 H 4.659161 4.741321 4.938094 4.948023 4.800301 33 H 4.002665 5.102842 6.035949 6.007839 5.072521 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976113 4.902515 4.897513 3.942806 2.710085 37 H 7.397389 8.639117 9.318692 8.910531 7.740288 38 H 9.147807 10.312172 10.796612 10.225746 9.084221 39 H 11.221524 12.288295 12.611010 11.944490 10.882660 40 H 10.007784 10.769268 10.618279 9.710076 8.896036 41 H 7.578998 8.414868 8.354993 7.468223 6.546258 42 H 4.047063 4.994048 5.080931 4.178180 2.941278 43 H 4.386286 5.611888 6.095584 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469206 0.000000 26 C 6.013713 4.724548 3.018583 2.505791 1.402002 27 C 7.213689 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213391 4.260744 2.791762 29 C 6.470848 5.549889 4.968607 3.755172 2.422225 30 C 5.104705 4.165474 3.793286 2.476326 1.402938 31 C 8.789197 7.742402 6.617698 5.690521 4.221561 32 H 6.510741 7.733024 9.800510 9.936065 11.271899 33 H 4.622916 5.257984 6.614572 7.217874 8.666195 34 H 3.902707 4.656423 6.332580 6.672198 8.049568 35 H 6.077918 7.198083 9.343190 9.096561 10.165071 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936778 38 H 6.192569 4.836536 2.714643 2.745043 2.168160 39 H 8.148257 6.872832 5.059928 4.653361 3.406648 40 H 6.957444 6.195826 5.915262 4.625243 3.407895 41 H 4.479320 3.779587 4.067186 2.667055 2.150912 42 H 2.683599 3.844380 6.017551 5.833355 7.025833 43 H 2.807433 3.484402 5.164181 5.366657 6.685883 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408201 13.654365 13.866626 12.866785 11.541262 33 H 9.510065 10.866217 11.430742 10.747981 9.376473 34 H 9.074772 10.360063 10.723327 9.879696 8.525958 35 H 11.443958 12.491041 12.393565 11.229024 10.059258 36 H 6.242345 7.315937 7.307140 6.222107 4.923270 37 H 2.882023 4.213714 5.257454 5.297927 4.309676 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194715 9.349936 9.488597 8.505613 7.222503 43 H 7.651125 8.912240 9.309127 8.541163 7.218687 31 32 33 34 35 31 C 0.000000 32 H 15.222867 0.000000 33 H 12.851208 4.165214 0.000000 34 H 12.113520 4.939437 3.522841 0.000000 35 H 13.616079 5.502499 6.990102 4.269262 0.000000 36 H 8.624484 6.675665 5.406545 4.531808 5.891789 37 H 6.588698 10.656707 7.236289 7.090052 10.282915 38 H 4.579055 12.411219 9.229423 8.998299 11.725300 39 H 2.671543 14.540997 11.581065 11.185404 13.476733 40 H 2.673430 13.209352 11.385282 10.387349 11.340353 41 H 4.595656 10.793692 8.953728 7.952949 9.163431 42 H 10.812328 4.593898 3.830999 4.508120 6.114609 43 H 10.685885 5.155808 2.775915 4.419639 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592396 2.217533 0.000000 39 H 8.315434 4.660000 2.455865 0.000000 40 H 6.552654 6.323139 4.965330 4.308358 0.000000 41 H 4.121776 4.793391 4.305537 4.963725 2.482534 42 H 2.687681 6.989093 8.339874 10.265493 8.872199 43 H 3.385754 5.985332 7.572227 9.711997 9.104277 41 42 43 41 H 0.000000 42 H 6.522630 0.000000 43 H 6.748183 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400619 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567606823 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119955254 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3264 2763. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 4 cycles NFock= 4 Conv=0.81D-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 -0.000000423 -0.000000131 -0.000000302 2 9 -0.000000061 0.000001201 -0.000000010 3 9 0.000000488 0.000000148 0.000000359 4 8 -0.000000324 0.000000138 -0.000000229 5 1 -0.000000373 0.000000340 -0.000000248 6 7 -0.000000296 0.000000209 -0.000000199 7 7 0.000000095 0.000000080 0.000000051 8 7 -0.000000085 -0.000000022 -0.000000064 9 7 0.000000038 -0.000000191 -0.000000004 10 7 0.000000363 -0.000000818 0.000000217 11 6 -0.000000043 0.000000215 -0.000000016 12 6 -0.000000331 0.000000051 -0.000000236 13 6 -0.000000047 -0.000000156 -0.000000017 14 6 -0.000000066 0.000000161 -0.000000056 15 6 0.000000061 0.000000347 0.000000056 16 6 -0.000000051 0.000000709 -0.000000005 17 6 0.000000072 0.000000960 0.000000084 18 6 0.000000334 0.000000935 0.000000266 19 6 0.000000449 0.000000650 0.000000331 20 6 0.000000332 0.000000399 0.000000245 21 6 0.000000050 -0.000000026 -0.000000001 22 6 -0.000000098 -0.000000073 -0.000000047 23 6 -0.000000391 -0.000000269 -0.000000277 24 6 -0.000000123 -0.000000302 -0.000000082 25 6 -0.000000031 -0.000000403 -0.000000017 26 6 -0.000000184 -0.000000530 -0.000000155 27 6 -0.000000085 -0.000000646 -0.000000087 28 6 0.000000176 -0.000000615 0.000000097 29 6 0.000000328 -0.000000479 0.000000221 30 6 0.000000229 -0.000000387 0.000000149 31 6 0.000000261 -0.000000719 0.000000185 32 1 0.000000051 0.000000307 0.000000044 33 1 -0.000000499 0.000000015 -0.000000352 34 1 -0.000000273 0.000000688 -0.000000173 35 1 0.000000433 0.000001159 0.000000350 36 1 0.000000252 -0.000000016 0.000000181 37 1 -0.000000546 -0.000000319 -0.000000401 38 1 -0.000000387 -0.000000556 -0.000000291 39 1 -0.000000213 -0.000000742 -0.000000174 40 1 0.000000535 -0.000000465 0.000000369 41 1 0.000000358 -0.000000273 0.000000244 42 1 0.000000174 -0.000000228 0.000000113 43 1 -0.000000148 -0.000000346 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001201 RMS 0.000000356 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 0.000000011 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 26 57 DE= -4.91D-11 DEPred=-3.74D-12 R= 1.31D+01 Trust test= 1.31D+01 RLast= 7.65D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00262 0.00550 0.00695 0.01118 Eigenvalues --- 0.01277 0.01434 0.01535 0.01574 0.01795 Eigenvalues --- 0.01812 0.01838 0.01901 0.02012 0.02063 Eigenvalues --- 0.02078 0.02109 0.02126 0.02130 0.02167 Eigenvalues --- 0.02167 0.02181 0.02197 0.02202 0.02233 Eigenvalues --- 0.02277 0.02347 0.02434 0.02453 0.02475 Eigenvalues --- 0.02588 0.03941 0.04637 0.05414 0.05494 Eigenvalues --- 0.05695 0.06508 0.06643 0.07265 0.07396 Eigenvalues --- 0.07811 0.08446 0.09150 0.11800 0.12738 Eigenvalues --- 0.14964 0.15546 0.15842 0.15904 0.15973 Eigenvalues --- 0.16000 0.16002 0.16006 0.16026 0.16081 Eigenvalues --- 0.16148 0.16563 0.18561 0.21223 0.22008 Eigenvalues --- 0.22887 0.23040 0.23402 0.23713 0.23909 Eigenvalues --- 0.24095 0.24552 0.24748 0.24923 0.24976 Eigenvalues --- 0.25078 0.25628 0.25891 0.26068 0.26600 Eigenvalues --- 0.27042 0.29650 0.32579 0.33901 0.34370 Eigenvalues --- 0.34567 0.34912 0.34995 0.35282 0.35294 Eigenvalues --- 0.35311 0.35387 0.35416 0.35595 0.35758 Eigenvalues --- 0.35903 0.36095 0.36424 0.37345 0.40026 Eigenvalues --- 0.40970 0.41349 0.41467 0.41827 0.42358 Eigenvalues --- 0.43651 0.43752 0.44705 0.44879 0.45445 Eigenvalues --- 0.45845 0.46408 0.46608 0.46981 0.48362 Eigenvalues --- 0.48636 0.51406 0.52204 0.52512 0.53086 Eigenvalues --- 0.53622 0.54070 0.55175 0.56506 0.57497 Eigenvalues --- 0.59976 0.67361 1.26225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.34862080D-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: 0.89783 0.10217 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 0.00000 0.00000 3.35888 R2 3.18198 0.00000 0.00000 -0.00000 0.00000 3.18198 R3 2.55214 -0.00000 -0.00000 0.00000 -0.00000 2.55214 R4 2.60019 0.00000 -0.00000 0.00000 0.00000 2.60019 R5 1.82756 0.00000 0.00000 0.00000 0.00000 1.82756 R6 2.66598 0.00000 0.00000 0.00000 0.00000 2.66598 R7 2.56889 0.00000 0.00000 -0.00000 0.00000 2.56889 R8 2.49557 -0.00000 -0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R12 2.71905 0.00000 -0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 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2.60970 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65719 0.00000 -0.00000 0.00000 0.00000 2.65719 R34 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 0.00000 0.00000 0.00000 0.00000 2.77640 R36 2.64940 -0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R38 2.62065 0.00000 -0.00000 -0.00000 -0.00000 2.62065 R39 2.05011 -0.00000 0.00000 -0.00000 0.00000 2.05011 R40 2.64900 0.00000 -0.00000 0.00000 -0.00000 2.64900 R41 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.65066 0.00000 -0.00000 -0.00000 -0.00000 2.65066 R43 2.70193 0.00000 -0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R45 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.90292 0.00000 -0.00000 -0.00000 -0.00000 1.90292 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78475 -0.00000 0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 -0.00000 -0.00000 0.00000 0.00000 1.91695 A6 2.11052 0.00000 -0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 -0.00000 0.00000 0.00000 0.00000 2.24793 A8 1.95546 0.00000 0.00000 0.00000 0.00000 1.95546 A9 2.01093 0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 -0.00000 -0.00000 0.00000 -0.00000 2.15096 A11 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A12 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 0.00000 0.00000 0.00000 0.00000 2.21985 A14 2.13853 0.00000 -0.00000 0.00000 0.00000 2.13853 A15 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A16 1.88106 -0.00000 0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 0.00000 -0.00000 -0.00000 1.91698 A18 1.92903 -0.00000 -0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A20 1.91761 0.00000 -0.00000 0.00000 0.00000 1.91761 A21 1.82799 -0.00000 -0.00000 -0.00000 -0.00000 1.82799 A22 1.95608 0.00000 -0.00000 -0.00000 -0.00000 1.95608 A23 1.95948 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2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 A61 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 A62 2.10128 0.00000 -0.00000 0.00000 0.00000 2.10128 A63 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A64 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A65 2.09081 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 A66 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A67 2.08673 -0.00000 0.00000 0.00000 0.00000 2.08673 A68 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A69 2.10268 0.00000 -0.00000 0.00000 0.00000 2.10268 A70 2.10482 0.00000 -0.00000 0.00000 0.00000 2.10482 A71 2.07936 0.00000 -0.00000 -0.00000 -0.00000 2.07936 A72 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A73 3.14188 -0.00000 -0.00000 0.00000 -0.00000 3.14188 A74 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 -0.00816 -0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D2 3.07558 -0.00000 -0.00000 -0.00000 -0.00000 3.07558 D3 0.00147 0.00000 -0.00000 0.00000 0.00000 0.00147 D4 3.13060 0.00000 -0.00000 0.00000 0.00000 3.13060 D5 -2.88269 -0.00000 -0.00000 -0.00000 -0.00000 -2.88270 D6 -0.81807 -0.00000 -0.00000 -0.00000 -0.00000 -0.81807 D7 1.29506 0.00000 -0.00000 -0.00000 -0.00000 1.29506 D8 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D9 3.13563 -0.00000 -0.00000 -0.00000 -0.00000 3.13563 D10 -0.01073 -0.00000 -0.00000 0.00000 0.00000 -0.01073 D11 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D12 -0.01168 -0.00000 -0.00000 -0.00000 -0.00000 -0.01168 D13 -3.03076 -0.00000 0.00000 -0.00000 -0.00000 -3.03076 D14 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12731 0.00000 0.00000 0.00000 0.00000 -3.12731 D16 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D17 -3.12643 -0.00000 -0.00000 -0.00000 -0.00000 -3.12643 D18 3.02153 0.00000 -0.00000 0.00000 0.00000 3.02153 D19 -0.11977 0.00000 -0.00000 0.00000 0.00000 -0.11977 D20 1.75482 0.00000 -0.00000 -0.00000 -0.00000 1.75482 D21 -0.35507 -0.00000 -0.00000 -0.00000 -0.00000 -0.35507 D22 -2.44382 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.07157 D59 3.13625 -0.00000 -0.00000 -0.00000 -0.00000 3.13624 D60 -0.04810 -0.00000 -0.00000 0.00000 0.00000 -0.04810 D61 0.05479 -0.00000 -0.00000 -0.00000 -0.00000 0.05479 D62 -3.12956 0.00000 -0.00000 0.00000 0.00000 -3.12956 D63 -3.10513 0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07873 0.00000 0.00000 -0.00000 -0.00000 0.07873 D65 0.07982 0.00000 0.00000 -0.00000 -0.00000 0.07982 D66 -3.01951 0.00000 0.00000 -0.00000 -0.00000 -3.01951 D67 -0.03502 0.00000 0.00000 0.00000 0.00000 -0.03502 D68 3.06224 0.00000 0.00000 0.00000 0.00000 3.06224 D69 3.04960 -0.00000 -0.00000 -0.00000 -0.00000 3.04960 D70 -0.04037 -0.00000 -0.00000 -0.00000 -0.00000 -0.04037 D71 0.06220 0.00000 -0.00000 -0.00000 -0.00000 0.06220 D72 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D73 -3.07063 0.00000 -0.00000 -0.00000 -0.00000 -3.07063 D74 0.00848 -0.00000 -0.00000 -0.00000 -0.00000 0.00848 D75 0.00556 0.00000 0.00000 0.00000 0.00000 0.00556 D76 3.13509 0.00000 0.00000 0.00000 0.00000 3.13509 D77 -3.12244 -0.00000 0.00000 -0.00000 -0.00000 -3.12244 D78 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D79 -3.01345 0.00000 0.00000 -0.00000 0.00000 -3.01345 D80 0.12551 0.00000 0.00000 -0.00000 -0.00000 0.12551 D81 0.14087 0.00000 0.00000 -0.00000 -0.00000 0.14087 D82 -3.00337 0.00000 0.00000 -0.00000 -0.00000 -3.00337 D83 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D84 0.01126 -0.00000 -0.00000 -0.00000 -0.00000 0.01126 D85 0.00354 -0.00000 -0.00000 -0.00000 -0.00000 0.00354 D86 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D87 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D88 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D89 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D90 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D91 -0.00143 0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.13002 -0.00000 -0.00000 -0.00000 -0.00000 3.13002 D94 -0.00806 -0.00000 -0.00000 -0.00000 -0.00000 -0.00806 D95 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13715 -0.00000 -0.00000 -0.00000 -0.00000 3.13715 D98 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D99 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D101 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D102 -0.00182 -0.00000 -0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.409323D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180821 5.337589 7.760669 2 9 0 -0.065332 7.398001 1.234119 3 9 0 2.941063 10.139647 4.857080 4 8 0 2.665819 5.910225 5.075261 5 1 0 1.717758 5.731088 5.009072 6 7 0 4.865934 6.190710 1.581532 7 7 0 4.824220 8.209456 2.603029 8 7 0 4.673128 7.215001 3.505713 9 7 0 1.849999 7.718107 8.777659 10 7 0 -0.031879 9.146392 15.999500 11 6 0 4.939198 7.543448 1.468843 12 6 0 4.689483 6.023403 2.879548 13 6 0 4.375557 7.505608 4.883142 14 6 0 2.865277 7.303771 5.167619 15 6 0 2.033317 8.086898 4.105113 16 6 0 1.298530 7.379779 3.150198 17 6 0 0.637452 8.089848 2.156828 18 6 0 0.641853 9.487203 2.121823 19 6 0 1.402789 10.181005 3.048612 20 6 0 2.095269 9.476726 3.997752 21 6 0 2.499604 7.834536 6.496029 22 6 0 2.164475 7.109590 7.622654 23 6 0 1.772728 5.494184 9.386778 24 6 0 1.638389 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203269 6.432856 12.198621 27 6 0 0.864323 6.900220 13.459520 28 6 0 0.600943 8.264505 13.644910 29 6 0 0.679963 9.154705 12.563807 30 6 0 1.019243 8.676855 11.308206 31 6 0 0.251998 8.750669 14.943451 32 1 0 5.089525 8.052584 0.526563 33 1 0 4.570691 5.088835 3.406843 34 1 0 1.273431 6.296774 3.125136 35 1 0 0.009656 9.985063 1.385599 36 1 0 2.496897 8.912404 6.617828 37 1 0 1.634147 4.615686 10.003560 38 1 0 1.414539 5.375949 12.075088 39 1 0 0.805585 6.217437 14.300475 40 1 0 0.474717 10.209454 12.714198 41 1 0 1.082960 9.354955 10.464121 42 1 0 4.665399 8.536174 5.075207 43 1 0 4.939802 6.833740 5.533993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203218 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243982 0.000000 5 H 2.817899 4.495362 4.577660 0.967104 0.000000 6 N 6.791126 5.088775 5.479822 4.138276 4.676569 7 N 6.468109 5.141993 3.514636 4.007130 4.645585 8 N 5.276450 5.258006 3.657841 2.862728 3.632671 9 N 2.609708 7.789478 4.735527 4.200209 4.262392 10 N 9.342449 14.868573 11.574907 11.708516 11.641093 11 C 7.215368 5.012142 4.713061 4.565296 5.118158 12 C 5.530738 5.215862 4.889895 2.988173 3.667624 13 C 4.218689 5.748778 2.999436 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576411 3.622363 2.367116 2.465593 2.542943 16 C 5.119123 2.351980 3.637064 2.781175 2.519791 17 C 6.431171 1.350537 4.098739 4.169207 3.855659 18 C 7.168284 2.377582 3.632310 5.061028 4.858207 19 C 6.802021 3.632200 2.374563 4.893068 4.872820 20 C 5.594579 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870021 2.862617 2.397746 2.691992 22 C 1.777442 6.772635 4.175253 2.859901 2.988416 23 C 1.683833 8.571396 6.592686 4.422656 4.384456 24 C 2.564040 8.717124 6.054799 4.890528 4.884568 25 C 3.991201 9.968067 7.059942 6.348487 6.317997 26 C 4.674466 11.079763 8.405858 7.290710 7.242015 27 C 6.054080 12.270798 9.423838 8.632571 8.573523 28 C 6.759226 12.458832 9.285380 9.123883 9.068802 29 C 6.316097 11.489269 8.091744 8.399321 8.358959 30 C 5.008490 10.212688 6.888409 7.015344 6.988888 31 C 8.183021 13.779557 10.530680 10.548736 10.486096 32 H 8.256152 5.244202 5.265463 5.581640 6.070506 33 H 4.972842 5.616555 5.501780 2.662111 3.334494 34 H 4.819913 2.565333 4.533023 2.427169 2.016591 35 H 8.182572 2.592578 4.546231 6.105171 5.843242 36 H 3.766336 6.151647 2.191722 3.379516 3.649100 37 H 2.418793 9.355886 7.662143 5.198876 5.118205 38 H 4.382108 11.126784 8.781955 7.130829 7.081430 39 H 6.740509 13.148456 10.446134 9.415913 9.348731 40 H 7.154251 11.831658 8.235414 9.035356 8.998327 41 H 4.965197 9.504798 5.958792 6.588735 6.579738 42 H 4.859607 6.199129 2.364750 3.300596 4.069578 43 H 3.848185 6.622588 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001383 0.000000 10 N 15.511365 14.280231 13.489332 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440888 12 C 1.320596 2.207588 1.346200 6.761834 14.289067 13 C 3.587487 2.428089 1.438859 4.646597 12.070256 14 C 4.254592 3.351842 2.457262 3.772911 11.363028 15 C 4.241192 3.171817 2.843957 4.690661 12.118746 16 C 4.074428 3.663093 3.397271 5.664530 13.038231 17 C 4.670948 4.212177 4.344138 6.741207 13.899060 18 C 5.385317 4.399590 4.830034 6.992101 13.898201 19 C 5.483444 3.973883 4.438608 6.252027 13.071120 20 C 4.930782 3.316384 3.464515 5.099059 12.193270 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822205 1.342843 8.896296 23 C 8.424663 7.918558 6.779415 2.307126 7.766809 24 C 8.821021 7.957015 6.966191 1.336998 6.853444 25 C 10.241982 9.258557 8.326810 2.434595 5.384498 26 C 11.233714 10.408793 9.392461 3.711214 4.830688 27 C 12.554000 11.630060 10.662287 4.853897 3.507131 28 C 12.962094 11.822108 10.976679 5.054584 2.592737 29 C 12.120973 10.829842 10.087462 4.215176 3.508672 30 C 10.751099 9.511909 8.738810 2.830728 4.830483 31 C 14.366026 13.171339 12.358258 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569696 14.007941 34 H 3.911527 4.066823 3.542022 5.856931 13.250412 35 H 6.165950 5.273987 5.823753 7.947862 14.638006 36 H 6.195501 4.693526 4.159618 2.551410 9.719322 37 H 9.157277 8.823810 7.629801 3.342820 7.697677 38 H 11.076583 10.458231 9.350653 4.067968 5.631108 39 H 13.351355 12.527882 11.509992 5.817586 3.488095 40 H 12.624158 11.187221 10.554128 4.857422 3.489979 41 H 10.159908 8.781001 8.117153 2.472200 5.650379 42 H 4.212740 2.498726 2.051553 4.722697 11.907014 43 H 4.005109 3.239831 2.080960 4.566220 11.814940 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579838 2.535609 1.560245 0.000000 16 C 4.013503 3.662180 3.533698 2.555477 1.397065 17 C 4.390547 4.605592 4.663428 3.827008 2.396720 18 C 4.761485 5.381019 5.048975 4.357507 2.798297 19 C 4.685998 5.302509 4.400068 3.861028 2.428795 20 C 4.268593 4.461588 3.141486 2.585195 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448997 22 C 6.764371 5.482017 3.542688 2.560474 3.653139 23 C 8.770389 7.150634 5.577032 4.719065 5.889487 24 C 8.956236 7.575529 5.636083 4.780663 5.808678 25 C 10.314173 9.000899 6.955688 6.149850 7.087660 26 C 11.415722 9.958235 8.045522 7.277070 8.302391 27 C 12.680485 11.284346 9.287062 8.539455 9.501562 28 C 12.945926 11.731654 9.570382 8.826929 9.648365 29 C 11.993142 10.939203 8.681564 7.931277 8.632570 30 C 10.651935 9.568371 7.342895 6.557439 7.298009 31 C 14.317552 13.140282 10.943662 10.222017 11.003784 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989264 34 H 4.211336 3.435761 3.764977 2.778444 2.177688 35 H 5.501709 6.310896 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918488 2.196932 2.685164 37 H 9.609191 7.878343 6.487346 5.668140 6.855678 38 H 11.384801 9.782760 8.063942 7.316711 8.441127 39 H 13.546064 12.064820 10.153336 9.425047 10.437797 40 H 12.389399 11.489456 9.157116 8.432593 9.002823 41 H 9.953249 9.035043 6.738591 5.952894 6.553482 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786643 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728791 5.031523 4.312030 3.016896 22 C 4.563520 5.759163 6.183086 5.561979 4.329900 23 C 6.532631 7.765212 8.366759 7.891482 6.708672 24 C 6.645356 7.774577 8.149211 7.504390 6.357115 25 C 7.960380 9.010200 9.269813 8.557440 7.478633 26 C 9.098334 10.193300 10.544481 9.889948 8.792897 27 C 10.329600 11.367390 11.631223 10.928884 9.883252 28 C 10.555015 11.489468 11.587847 10.798030 9.837181 29 C 9.599428 10.461402 10.447346 9.597640 8.688157 30 C 8.265198 9.178129 9.229773 8.404193 7.432385 31 C 11.918699 12.809489 12.848682 12.035671 11.123540 32 H 4.659159 4.741319 4.938093 4.948023 4.800302 33 H 4.002665 5.102842 6.035950 6.007839 5.072522 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942807 2.710085 37 H 7.397393 8.639121 9.318697 8.910533 7.740289 38 H 9.147811 10.312177 10.796617 10.225750 9.084223 39 H 11.221529 12.288302 12.611017 11.944494 10.882662 40 H 10.007788 10.769275 10.618286 9.710081 8.896039 41 H 7.579002 8.414873 8.354999 7.468227 6.546260 42 H 4.047062 4.994047 5.080930 4.178179 2.941278 43 H 4.386285 5.611887 6.095583 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469206 0.000000 26 C 6.013713 4.724548 3.018583 2.505791 1.402002 27 C 7.213689 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213391 4.260744 2.791762 29 C 6.470848 5.549889 4.968608 3.755173 2.422225 30 C 5.104705 4.165474 3.793286 2.476326 1.402938 31 C 8.789197 7.742402 6.617698 5.690521 4.221561 32 H 6.510742 7.733024 9.800508 9.936064 11.271898 33 H 4.622915 5.257983 6.614569 7.217872 8.666193 34 H 3.902708 4.656425 6.332583 6.672202 8.049572 35 H 6.077919 7.198086 9.343195 9.096566 10.165077 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936778 38 H 6.192569 4.836536 2.714643 2.745043 2.168160 39 H 8.148257 6.872832 5.059928 4.653361 3.406648 40 H 6.957444 6.195826 5.915262 4.625243 3.407895 41 H 4.479320 3.779587 4.067186 2.667055 2.150912 42 H 2.683599 3.844379 6.017549 5.833353 7.025831 43 H 2.807432 3.484400 5.164177 5.366653 6.685879 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408200 13.654364 13.866625 12.866784 11.541262 33 H 9.510061 10.866213 11.430739 10.747979 9.376471 34 H 9.074776 10.360068 10.723332 9.879700 8.525962 35 H 11.443965 12.491049 12.393573 11.229031 10.059264 36 H 6.242345 7.315937 7.307140 6.222107 4.923270 37 H 2.882023 4.213714 5.257454 5.297927 4.309676 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194712 9.349933 9.488594 8.505611 7.222501 43 H 7.651121 8.912235 9.309123 8.541159 7.218684 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851205 4.165214 0.000000 34 H 12.113526 4.939435 3.522840 0.000000 35 H 13.616087 5.502498 6.990102 4.269262 0.000000 36 H 8.624484 6.675666 5.406545 4.531809 5.891790 37 H 6.588698 10.656706 7.236286 7.090056 10.282920 38 H 4.579055 12.411217 9.229420 8.998303 11.725306 39 H 2.671543 14.540995 11.581061 11.185409 13.476741 40 H 2.673430 13.209352 11.385280 10.387354 11.340361 41 H 4.595656 10.793692 8.953727 7.952953 9.163437 42 H 10.812325 4.593898 3.830999 4.508119 6.114608 43 H 10.685880 5.155808 2.775915 4.419638 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592397 2.217533 0.000000 39 H 8.315434 4.660000 2.455865 0.000000 40 H 6.552654 6.323139 4.965330 4.308358 0.000000 41 H 4.121776 4.793391 4.305537 4.963725 2.482534 42 H 2.687682 6.989090 8.339871 10.265490 8.872197 43 H 3.385754 5.985328 7.572223 9.711992 9.104273 41 42 43 41 H 0.000000 42 H 6.522628 0.000000 43 H 6.748180 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400621 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566997924 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119346346 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3065 2915. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3374 2688. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 2 cycles NFock= 2 Conv=0.81D-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 -0.000000387 -0.000000152 -0.000000461 2 9 -0.000000068 0.000001216 0.000000019 3 9 0.000000495 0.000000111 0.000000330 4 8 -0.000000309 0.000000149 -0.000000223 5 1 -0.000000391 0.000000345 -0.000000243 6 7 -0.000000302 0.000000201 -0.000000200 7 7 0.000000096 0.000000098 0.000000037 8 7 -0.000000080 -0.000000007 -0.000000062 9 7 0.000000028 -0.000000004 0.000000015 10 7 0.000000360 -0.000000819 0.000000211 11 6 -0.000000053 0.000000214 0.000000000 12 6 -0.000000324 0.000000035 -0.000000263 13 6 -0.000000068 -0.000000160 -0.000000008 14 6 0.000000013 0.000000092 -0.000000175 15 6 0.000000006 0.000000546 -0.000000022 16 6 -0.000000081 0.000000670 -0.000000029 17 6 0.000000132 0.000001084 0.000000104 18 6 0.000000520 0.000001317 0.000000480 19 6 0.000000411 -0.000000278 0.000000331 20 6 0.000000185 0.000000764 0.000000073 21 6 0.000000097 0.000000046 -0.000000125 22 6 -0.000000113 -0.000000209 0.000000007 23 6 -0.000000414 -0.000000269 -0.000000145 24 6 -0.000000143 -0.000000413 0.000000030 25 6 -0.000000035 -0.000000382 -0.000000002 26 6 -0.000000182 -0.000000539 -0.000000158 27 6 -0.000000074 -0.000000710 -0.000000095 28 6 0.000000181 -0.000000625 0.000000057 29 6 0.000000333 -0.000000435 0.000000178 30 6 0.000000239 -0.000000387 0.000000137 31 6 0.000000234 -0.000000681 0.000000288 32 1 0.000000046 0.000000305 0.000000047 33 1 -0.000000500 0.000000017 -0.000000347 34 1 -0.000000273 0.000000673 -0.000000164 35 1 0.000000432 0.000001109 0.000000376 36 1 0.000000246 0.000000057 0.000000198 37 1 -0.000000566 -0.000000372 -0.000000368 38 1 -0.000000390 -0.000000565 -0.000000299 39 1 -0.000000221 -0.000000745 -0.000000163 40 1 0.000000533 -0.000000457 0.000000375 41 1 0.000000359 -0.000000269 0.000000241 42 1 0.000000172 -0.000000216 0.000000121 43 1 -0.000000145 -0.000000356 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001317 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000557 RMS 0.000000069 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 26 58 Trust test= 0.00D+00 RLast= 6.07D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00308 0.00549 0.00629 0.01098 Eigenvalues --- 0.01274 0.01445 0.01563 0.01576 0.01796 Eigenvalues --- 0.01831 0.01862 0.01898 0.02020 0.02063 Eigenvalues --- 0.02082 0.02103 0.02125 0.02130 0.02166 Eigenvalues --- 0.02167 0.02183 0.02196 0.02201 0.02235 Eigenvalues --- 0.02285 0.02340 0.02433 0.02453 0.02473 Eigenvalues --- 0.02590 0.03933 0.04628 0.05415 0.05524 Eigenvalues --- 0.05689 0.06546 0.06605 0.07317 0.07412 Eigenvalues --- 0.07806 0.08446 0.09168 0.11705 0.12827 Eigenvalues --- 0.15147 0.15626 0.15850 0.15880 0.15974 Eigenvalues --- 0.16001 0.16002 0.16006 0.16025 0.16092 Eigenvalues --- 0.16150 0.16614 0.18880 0.21235 0.22011 Eigenvalues --- 0.22898 0.23046 0.23404 0.23726 0.23873 Eigenvalues --- 0.24101 0.24582 0.24749 0.24919 0.24977 Eigenvalues --- 0.25090 0.25631 0.25893 0.26085 0.26610 Eigenvalues --- 0.27056 0.29644 0.32583 0.33894 0.34375 Eigenvalues --- 0.34606 0.34908 0.35017 0.35284 0.35294 Eigenvalues --- 0.35312 0.35386 0.35411 0.35600 0.35781 Eigenvalues --- 0.35895 0.36100 0.36450 0.37395 0.40160 Eigenvalues --- 0.41013 0.41361 0.41481 0.41847 0.42356 Eigenvalues --- 0.43677 0.43785 0.44744 0.44827 0.45440 Eigenvalues --- 0.45825 0.46477 0.46608 0.47000 0.48410 Eigenvalues --- 0.48717 0.51432 0.52228 0.52458 0.53087 Eigenvalues --- 0.53650 0.54040 0.55123 0.56515 0.57503 Eigenvalues --- 0.59990 0.67572 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.43731944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.33756341D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 0.00000 0.00000 3.35888 R2 3.18198 0.00000 0.00000 0.00000 0.00000 3.18198 R3 2.55214 -0.00000 0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 0.00000 0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 0.00000 0.00000 0.00000 0.00000 2.56889 R8 2.49557 -0.00000 0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R12 2.71905 0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 0.00000 0.00000 0.00000 0.00000 2.53760 R14 2.52656 0.00000 0.00000 0.00000 0.00000 2.52656 R15 2.19763 -0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92914 -0.00000 0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R21 2.94844 0.00000 0.00000 0.00000 0.00000 2.94844 R22 2.79021 0.00000 0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 -0.00000 0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64146 -0.00000 0.00000 0.00000 0.00000 2.64146 R28 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65719 0.00000 0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R35 2.77640 0.00000 0.00000 0.00000 0.00000 2.77640 R36 2.64940 0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R40 2.64900 0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R42 2.65066 0.00000 0.00000 0.00000 0.00000 2.65066 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R45 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.90292 -0.00000 0.00000 0.00000 0.00000 1.90292 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78475 -0.00000 0.00000 0.00000 0.00000 1.78475 A5 1.91695 0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 0.00000 0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 -0.00000 0.00000 0.00000 0.00000 2.24793 A8 1.95546 0.00000 0.00000 -0.00000 -0.00000 1.95546 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A11 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A12 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A13 2.21985 0.00000 0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 0.00000 0.00000 0.00000 0.00000 1.88106 A17 1.91698 0.00000 0.00000 0.00000 0.00000 1.91698 A18 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A20 1.91761 -0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 -0.00000 0.00000 0.00000 0.00000 1.82799 A22 1.95608 0.00000 0.00000 0.00000 0.00000 1.95608 A23 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A24 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A25 1.93866 0.00000 0.00000 0.00000 0.00000 1.93866 A26 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A27 2.08503 0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12782 0.00000 0.00000 -0.00000 -0.00000 2.12782 A29 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 A30 2.07210 -0.00000 0.00000 0.00000 0.00000 2.07210 A31 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A32 2.07548 0.00000 0.00000 -0.00000 -0.00000 2.07548 A33 2.06526 0.00000 0.00000 0.00000 0.00000 2.06526 A34 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A35 2.12661 -0.00000 0.00000 -0.00000 -0.00000 2.12661 A36 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A37 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 A38 2.14283 0.00000 0.00000 0.00000 0.00000 2.14283 A39 2.07568 0.00000 0.00000 0.00000 0.00000 2.07569 A40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 A41 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A42 2.14477 -0.00000 0.00000 -0.00000 -0.00000 2.14477 A43 2.22103 0.00000 0.00000 0.00000 0.00000 2.22103 A44 2.04748 0.00000 0.00000 -0.00000 -0.00000 2.04748 A45 2.01464 -0.00000 0.00000 -0.00000 -0.00000 2.01464 A46 1.96832 -0.00000 0.00000 0.00000 0.00000 1.96832 A47 2.19500 -0.00000 0.00000 -0.00000 -0.00000 2.19500 A48 2.11840 0.00000 0.00000 -0.00000 -0.00000 2.11840 A49 1.95202 -0.00000 0.00000 -0.00000 -0.00000 1.95202 A50 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A51 2.22988 0.00000 0.00000 -0.00000 -0.00000 2.22988 A52 1.99806 0.00000 0.00000 0.00000 0.00000 1.99806 A53 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A54 2.18572 0.00000 0.00000 -0.00000 -0.00000 2.18572 A55 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A56 2.07883 -0.00000 0.00000 0.00000 0.00000 2.07883 A57 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A58 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A59 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A60 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 A61 2.08767 -0.00000 0.00000 -0.00000 -0.00000 2.08767 A62 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A63 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A64 2.10035 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-0.00000 -3.10513 D64 0.07873 -0.00000 0.00000 0.00000 0.00000 0.07873 D65 0.07982 0.00000 0.00000 0.00000 0.00000 0.07982 D66 -3.01951 0.00000 0.00000 0.00000 0.00000 -3.01950 D67 -0.03502 -0.00000 0.00000 -0.00000 -0.00000 -0.03502 D68 3.06224 -0.00000 0.00000 -0.00000 -0.00000 3.06223 D69 3.04960 -0.00000 0.00000 0.00000 0.00000 3.04960 D70 -0.04037 0.00000 0.00000 0.00000 0.00000 -0.04036 D71 0.06220 0.00000 0.00000 0.00000 0.00000 0.06221 D72 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D73 -3.07063 -0.00000 0.00000 0.00000 0.00000 -3.07063 D74 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D75 0.00556 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D76 3.13509 -0.00000 0.00000 -0.00000 -0.00000 3.13509 D77 -3.12244 0.00000 0.00000 0.00000 0.00000 -3.12243 D78 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D79 -3.01345 -0.00000 0.00000 0.00002 0.00002 -3.01342 D80 0.12551 0.00000 0.00000 0.00002 0.00002 0.12553 D81 0.14087 0.00000 0.00000 0.00002 0.00002 0.14089 D82 -3.00337 0.00000 0.00000 0.00003 0.00003 -3.00334 D83 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D84 0.01126 0.00000 0.00000 0.00000 0.00000 0.01126 D85 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D86 -3.12769 -0.00000 0.00000 0.00000 0.00000 -3.12769 D87 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D88 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D89 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D90 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D91 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D92 -3.13951 -0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.13002 0.00000 0.00000 -0.00000 -0.00000 3.13001 D94 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 0.00000 0.00000 -0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.311265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180822 5.337588 7.760670 2 9 0 -0.065349 7.398013 1.234139 3 9 0 2.941086 10.139644 4.857078 4 8 0 2.665823 5.910222 5.075261 5 1 0 1.717762 5.731089 5.009075 6 7 0 4.865922 6.190708 1.581521 7 7 0 4.824222 8.209451 2.603023 8 7 0 4.673130 7.214994 3.505705 9 7 0 1.850010 7.718107 8.777660 10 7 0 -0.031900 9.146394 15.999493 11 6 0 4.939191 7.543445 1.468835 12 6 0 4.689477 6.023398 2.879538 13 6 0 4.375566 7.505600 4.883137 14 6 0 2.865287 7.303768 5.167620 15 6 0 2.033324 8.086899 4.105119 16 6 0 1.298527 7.379784 3.150209 17 6 0 0.637445 8.089857 2.156843 18 6 0 0.641854 9.487212 2.121838 19 6 0 1.402800 10.181008 3.048622 20 6 0 2.095283 9.476727 3.997758 21 6 0 2.499619 7.834534 6.496031 22 6 0 2.164484 7.109588 7.622655 23 6 0 1.772726 5.494183 9.386779 24 6 0 1.638393 6.841802 9.765018 25 6 0 1.282459 7.313119 11.110282 26 6 0 1.203289 6.432861 12.198624 27 6 0 0.864338 6.900225 13.459522 28 6 0 0.600933 8.264507 13.644905 29 6 0 0.679934 9.154703 12.563798 30 6 0 1.019220 8.676852 11.308198 31 6 0 0.251981 8.750671 14.943445 32 1 0 5.089515 8.052583 0.526556 33 1 0 4.570684 5.088829 3.406831 34 1 0 1.273422 6.296779 3.125147 35 1 0 0.009653 9.985076 1.385620 36 1 0 2.496918 8.912401 6.617831 37 1 0 1.634137 4.615685 10.003560 38 1 0 1.414579 5.375957 12.075096 39 1 0 0.805614 6.217446 14.300481 40 1 0 0.474670 10.209449 12.714184 41 1 0 1.082922 9.354949 10.464110 42 1 0 4.665413 8.536164 5.075202 43 1 0 4.939812 6.833728 5.533984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203210 0.000000 3 F 5.662914 5.448016 0.000000 4 O 2.788289 4.942371 4.243982 0.000000 5 H 2.817897 4.495360 4.577662 0.967104 0.000000 6 N 6.791131 5.088781 5.479815 4.138276 4.676568 7 N 6.468113 5.142001 3.514628 4.007131 4.645585 8 N 5.276455 5.258012 3.657836 2.862729 3.632671 9 N 2.609708 7.789465 4.735531 4.200210 4.262389 10 N 9.342449 14.868544 11.574912 11.708517 11.641087 11 C 7.215372 5.012150 4.713053 4.565296 5.118158 12 C 5.530744 5.215867 4.889889 2.988173 3.667623 13 C 4.218694 5.748781 2.999433 2.346351 3.198230 14 C 3.325397 4.906096 2.853836 1.410775 1.953272 15 C 4.576409 3.622363 2.367116 2.465594 2.542943 16 C 5.119117 2.351980 3.637064 2.781175 2.519789 17 C 6.431164 1.350537 4.098739 4.169207 3.855658 18 C 7.168279 2.377582 3.632310 5.061029 4.858207 19 C 6.802017 3.632198 2.374563 4.893067 4.872818 20 C 5.594578 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870018 2.862620 2.397746 2.691991 22 C 1.777442 6.772627 4.175256 2.859902 2.988415 23 C 1.683834 8.571384 6.592690 4.422658 4.384454 24 C 2.564040 8.717109 6.054803 4.890529 4.884565 25 C 3.991201 9.968048 7.059946 6.348488 6.317993 26 C 4.674466 11.079751 8.405860 7.290711 7.242015 27 C 6.054081 12.270782 9.423840 8.632572 8.573522 28 C 6.759226 12.458806 9.285384 9.123883 9.068797 29 C 6.316096 11.489237 8.091751 8.399321 8.358950 30 C 5.008490 10.212658 6.888416 7.015344 6.988879 31 C 8.183021 13.779530 10.530685 10.548737 10.486091 32 H 8.256155 5.244212 5.265454 5.581640 6.070505 33 H 4.972849 5.616558 5.501776 2.662111 3.334494 34 H 4.819906 2.565333 4.533023 2.427169 2.016588 35 H 8.182566 2.592578 4.546231 6.105172 5.843241 36 H 3.766336 6.151644 2.191725 3.379517 3.649100 37 H 2.418794 9.355872 7.662148 5.198878 5.118202 38 H 4.382109 11.126780 8.781954 7.130831 7.081433 39 H 6.740510 13.148445 10.446135 9.415915 9.348732 40 H 7.154250 11.831619 8.235423 9.035356 8.998316 41 H 4.965195 9.504761 5.958802 6.588734 6.579726 42 H 4.859611 6.199134 2.364748 3.300595 4.069578 43 H 3.848193 6.622591 3.922013 2.496860 3.445714 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950667 6.871209 6.001387 0.000000 10 N 15.511372 14.280238 13.489342 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936780 15.440894 12 C 1.320596 2.207588 1.346200 6.761838 14.289077 13 C 3.587487 2.428089 1.438859 4.646602 12.070266 14 C 4.254591 3.351842 2.457262 3.772911 11.363029 15 C 4.241191 3.171817 2.843957 4.690656 12.118738 16 C 4.074432 3.663098 3.397275 5.664522 13.038215 17 C 4.670951 4.212182 4.344142 6.741197 13.899037 18 C 5.385317 4.399593 4.830036 6.992091 13.898179 19 C 5.483439 3.973881 4.438606 6.252020 13.071107 20 C 4.930777 3.316381 3.464513 5.099056 12.193263 21 C 5.696838 4.549709 3.748337 2.375159 9.921963 22 C 6.681123 5.786243 4.822208 1.342843 8.896297 23 C 8.424670 7.918564 6.779422 2.307127 7.766808 24 C 8.821026 7.957018 6.966197 1.336999 6.853444 25 C 10.241988 9.258561 8.326816 2.434595 5.384498 26 C 11.233717 10.408794 9.392464 3.711213 4.830689 27 C 12.554004 11.630062 10.662292 4.853897 3.507131 28 C 12.962100 11.822114 10.976687 5.054584 2.592737 29 C 12.120980 10.829850 10.087473 4.215177 3.508672 30 C 10.751106 9.511918 8.738821 2.830729 4.830483 31 C 14.366032 13.171345 12.358267 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335149 33 H 2.152455 3.232440 2.130927 6.569701 14.007952 34 H 3.911533 4.066830 3.542028 5.856922 13.250394 35 H 6.165951 5.273992 5.823756 7.947850 14.637978 36 H 6.195500 4.693524 4.159618 2.551410 9.719323 37 H 9.157285 8.823817 7.629810 3.342820 7.697676 38 H 11.076584 10.458228 9.350651 4.067966 5.631108 39 H 13.351358 12.527882 11.509994 5.817585 3.488095 40 H 12.624166 11.187233 10.554142 4.857424 3.489979 41 H 10.159916 8.781012 8.117167 2.472203 5.650379 42 H 4.212740 2.498726 2.051553 4.722702 11.907025 43 H 4.005109 3.239831 2.080961 4.566228 11.814957 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247297 3.194109 1.550035 0.000000 15 C 3.960985 3.579837 2.535610 1.560246 0.000000 16 C 4.013507 3.662183 3.533701 2.555477 1.397065 17 C 4.390551 4.605594 4.663431 3.827008 2.396720 18 C 4.761486 5.381019 5.048976 4.357507 2.798297 19 C 4.685993 5.302505 4.400067 3.861027 2.428793 20 C 4.268588 4.461585 3.141485 2.585196 1.395345 21 C 5.595440 4.599425 2.495757 1.476517 2.448995 22 C 6.764372 5.482021 3.542692 2.560474 3.653136 23 C 8.770394 7.150642 5.577039 4.719067 5.889484 24 C 8.956239 7.575535 5.636090 4.780664 5.808674 25 C 10.314177 9.000905 6.955696 6.149851 7.087655 26 C 11.415724 9.958240 8.045525 7.277070 8.302387 27 C 12.680487 11.284351 9.287066 8.539455 9.501558 28 C 12.945930 11.731662 9.570391 8.826930 9.648358 29 C 11.993149 10.939213 8.681577 7.931278 8.632561 30 C 10.651941 9.568381 7.342908 6.557441 7.298000 31 C 14.317558 13.140291 10.943672 10.222018 11.003776 32 H 1.081531 3.132754 4.448451 5.200711 4.706123 33 H 3.149090 1.079615 2.838720 3.303741 3.989264 34 H 4.211343 3.435766 3.764980 2.778445 2.177688 35 H 5.501712 6.310898 6.118956 5.444959 3.885099 36 H 5.860964 5.208502 2.918488 2.196932 2.685162 37 H 9.609198 7.878353 6.487355 5.668142 6.855675 38 H 11.384800 9.782762 8.063939 7.316709 8.441125 39 H 13.546065 12.064824 10.153338 9.425047 10.437794 40 H 12.389407 11.489468 9.157133 8.432595 9.002812 41 H 9.953257 9.035054 6.738609 5.952896 6.553471 42 H 3.750511 3.336992 1.087640 2.183528 2.840914 43 H 4.126637 2.786644 1.092423 2.158428 3.472717 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805004 2.398739 1.385395 0.000000 20 C 2.397985 2.727209 2.373108 1.369818 0.000000 21 C 3.583845 4.728787 5.031520 4.312027 3.016895 22 C 4.563514 5.759156 6.183080 5.561974 4.329898 23 C 6.532623 7.765202 8.366750 7.891476 6.708670 24 C 6.645346 7.774565 8.149201 7.504383 6.357111 25 C 7.960369 9.010185 9.269799 8.557431 7.478629 26 C 9.098327 10.193291 10.544472 9.889942 8.792894 27 C 10.329591 11.367377 11.631212 10.928876 9.883248 28 C 10.555000 11.489448 11.587828 10.798018 9.837176 29 C 9.599409 10.461377 10.447321 9.597625 8.688150 30 C 8.265179 9.178105 9.229750 8.404178 7.432378 31 C 11.918683 12.809467 12.848661 12.035658 11.123533 32 H 4.659164 4.741324 4.938095 4.948018 4.800298 33 H 4.002667 5.102843 6.035949 6.007836 5.072519 34 H 1.083585 2.134762 3.403581 3.887136 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976111 4.902513 4.897512 3.942805 2.710085 37 H 7.397384 8.639110 9.318687 8.910527 7.740287 38 H 9.147809 10.312174 10.796613 10.225746 9.084221 39 H 11.221522 12.288293 12.611008 11.944487 10.882659 40 H 10.007765 10.769244 10.618256 9.710063 8.896030 41 H 7.578978 8.414843 8.354970 7.468209 6.546252 42 H 4.047065 4.994050 5.080933 4.178180 2.941278 43 H 4.386287 5.611889 6.095585 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789728 2.423869 0.000000 24 C 3.523280 2.222206 1.406125 0.000000 25 C 4.800486 3.603184 2.553302 1.469206 0.000000 26 C 6.013712 4.724548 3.018584 2.505791 1.402002 27 C 7.213688 5.983581 4.403336 3.775174 2.421619 28 C 7.409204 6.328193 5.213390 4.260744 2.791761 29 C 6.470850 5.549889 4.968606 3.755173 2.422225 30 C 5.104707 4.165474 3.793284 2.476326 1.402938 31 C 8.789198 7.742402 6.617697 5.690521 4.221561 32 H 6.510741 7.733025 9.800513 9.936066 11.271901 33 H 4.622916 5.257987 6.614579 7.217879 8.666201 34 H 3.902705 4.656418 6.332575 6.672191 8.049560 35 H 6.077916 7.198078 9.343184 9.096552 10.165060 36 H 1.084731 2.090531 4.458222 3.863836 4.920846 37 H 4.838678 3.488485 1.082305 2.238865 2.936777 38 H 6.192566 4.836535 2.714645 2.745042 2.168160 39 H 8.148256 6.872831 5.059929 4.653361 3.406648 40 H 6.957447 6.195827 5.915260 4.625243 3.407895 41 H 4.479324 3.779588 4.067184 2.667055 2.150912 42 H 2.683599 3.844383 6.017556 5.833359 7.025838 43 H 2.807435 3.484406 5.164188 5.366664 6.685892 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421206 2.794386 2.409397 1.385636 0.000000 31 C 3.716352 2.449726 1.429800 2.451348 3.716063 32 H 12.408201 13.654365 13.866629 12.866789 11.541266 33 H 9.510068 10.866221 11.430749 10.747990 9.376481 34 H 9.074769 10.360059 10.723316 9.879680 8.525942 35 H 11.443953 12.491033 12.393549 11.229001 10.059236 36 H 6.242343 7.315936 7.307140 6.222110 4.923273 37 H 2.882025 4.213715 5.257453 5.297924 4.309673 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880632 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194713 9.349936 9.488604 8.505627 7.222517 43 H 7.651126 8.912243 9.309138 8.541180 7.218705 31 32 33 34 35 31 C 0.000000 32 H 15.222870 0.000000 33 H 12.851215 4.165214 0.000000 34 H 12.113509 4.939442 3.522844 0.000000 35 H 13.616061 5.502501 6.990102 4.269262 0.000000 36 H 8.624485 6.675664 5.406545 4.531806 5.891787 37 H 6.588697 10.656712 7.236297 7.090046 10.282908 38 H 4.579055 12.411216 9.229423 8.998301 11.725301 39 H 2.671543 14.540996 11.581068 11.185403 13.476729 40 H 2.673430 13.209359 11.385293 10.387330 11.340324 41 H 4.595657 10.793699 8.953739 7.952928 9.163403 42 H 10.812336 4.593898 3.830999 4.508122 6.114611 43 H 10.685897 5.155808 2.775915 4.419640 7.172613 36 37 38 39 40 36 H 0.000000 37 H 5.537989 0.000000 38 H 6.592392 2.217540 0.000000 39 H 8.315432 4.660002 2.455866 0.000000 40 H 6.552659 6.323135 4.965330 4.308358 0.000000 41 H 4.121783 4.793387 4.305537 4.963725 2.482534 42 H 2.687681 6.989098 8.339865 10.265489 8.872218 43 H 3.385755 5.985341 7.572220 9.711996 9.104299 41 42 43 41 H 0.000000 42 H 6.522651 0.000000 43 H 6.748207 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400616 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567264631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119613021 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000015 0.000009 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1768 1268. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2551 369. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 4 cycles NFock= 4 Conv=0.74D-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 -0.000000454 -0.000000060 -0.000000108 2 9 -0.000000097 0.000001131 -0.000000087 3 9 0.000000494 0.000000143 0.000000404 4 8 -0.000000364 0.000000153 -0.000000247 5 1 -0.000000327 0.000000344 -0.000000254 6 7 -0.000000257 0.000000213 -0.000000292 7 7 0.000000090 0.000000041 0.000000110 8 7 -0.000000095 -0.000000043 -0.000000137 9 7 0.000000064 -0.000000367 0.000000013 10 7 0.000000359 -0.000000804 0.000000256 11 6 -0.000000046 0.000000195 -0.000000037 12 6 -0.000000349 0.000000140 -0.000000117 13 6 -0.000000029 -0.000000170 0.000000041 14 6 -0.000000171 0.000000160 0.000000016 15 6 0.000000206 0.000000155 0.000000265 16 6 -0.000000016 0.000000694 -0.000000018 17 6 0.000000005 0.000000857 0.000000052 18 6 0.000000178 0.000000589 0.000000073 19 6 0.000000564 0.000001527 0.000000444 20 6 0.000000399 0.000000145 0.000000335 21 6 -0.000000023 -0.000000065 0.000000210 22 6 -0.000000074 0.000000009 -0.000000163 23 6 -0.000000359 -0.000000261 -0.000000505 24 6 -0.000000121 -0.000000157 -0.000000169 25 6 -0.000000022 -0.000000393 -0.000000079 26 6 -0.000000189 -0.000000531 -0.000000142 27 6 -0.000000136 -0.000000476 -0.000000036 28 6 0.000000180 -0.000000631 0.000000138 29 6 0.000000326 -0.000000556 0.000000347 30 6 0.000000232 -0.000000387 0.000000163 31 6 0.000000316 -0.000000802 -0.000000039 32 1 0.000000053 0.000000303 0.000000034 33 1 -0.000000503 0.000000020 -0.000000357 34 1 -0.000000283 0.000000693 -0.000000178 35 1 0.000000386 0.000001207 0.000000283 36 1 0.000000257 -0.000000107 0.000000165 37 1 -0.000000519 -0.000000267 -0.000000426 38 1 -0.000000405 -0.000000568 -0.000000301 39 1 -0.000000219 -0.000000741 -0.000000210 40 1 0.000000557 -0.000000486 0.000000352 41 1 0.000000371 -0.000000280 0.000000252 42 1 0.000000175 -0.000000243 0.000000097 43 1 -0.000000156 -0.000000323 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001527 RMS 0.000000373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000556 RMS 0.000000074 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 26 59 DE= 0.00D+00 DEPred=-3.31D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00315 0.00550 0.00660 0.01092 Eigenvalues --- 0.01271 0.01450 0.01562 0.01590 0.01796 Eigenvalues --- 0.01827 0.01855 0.01880 0.02017 0.02063 Eigenvalues --- 0.02079 0.02106 0.02125 0.02130 0.02166 Eigenvalues --- 0.02169 0.02182 0.02196 0.02202 0.02249 Eigenvalues --- 0.02282 0.02341 0.02430 0.02453 0.02474 Eigenvalues --- 0.02589 0.03895 0.04647 0.05417 0.05522 Eigenvalues --- 0.05688 0.06541 0.06588 0.07310 0.07413 Eigenvalues --- 0.07829 0.08446 0.09182 0.11767 0.12808 Eigenvalues --- 0.15141 0.15607 0.15860 0.15882 0.15975 Eigenvalues --- 0.16000 0.16002 0.16006 0.16026 0.16089 Eigenvalues --- 0.16142 0.16619 0.18852 0.21203 0.22009 Eigenvalues --- 0.22931 0.23069 0.23431 0.23717 0.23857 Eigenvalues --- 0.24110 0.24556 0.24743 0.24947 0.24978 Eigenvalues --- 0.25081 0.25622 0.25894 0.26084 0.26599 Eigenvalues --- 0.27072 0.29664 0.32584 0.33979 0.34362 Eigenvalues --- 0.34564 0.34912 0.35048 0.35289 0.35295 Eigenvalues --- 0.35313 0.35387 0.35417 0.35595 0.35764 Eigenvalues --- 0.35907 0.36091 0.36412 0.37483 0.40008 Eigenvalues --- 0.40942 0.41341 0.41466 0.41852 0.42357 Eigenvalues --- 0.43634 0.43745 0.44709 0.44913 0.45439 Eigenvalues --- 0.45820 0.46435 0.46611 0.47003 0.48375 Eigenvalues --- 0.48703 0.51411 0.52216 0.52480 0.53029 Eigenvalues --- 0.53657 0.54097 0.55205 0.56516 0.57329 Eigenvalues --- 0.59977 0.67415 1.26195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.65903421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12321 0.87679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 -0.00000 0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 -0.00000 0.00000 -0.00000 3.18198 R3 2.55214 0.00000 0.00000 -0.00000 0.00000 2.55214 R4 2.60019 0.00000 0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 -0.00000 0.00000 0.00000 0.00000 1.82756 R6 2.66598 0.00000 0.00000 0.00000 0.00000 2.66598 R7 2.56889 -0.00000 -0.00000 0.00000 -0.00000 2.56889 R8 2.49557 0.00000 0.00000 -0.00000 0.00000 2.49557 R9 2.55400 -0.00000 -0.00000 0.00000 -0.00000 2.55400 R10 2.49499 0.00000 0.00000 -0.00000 0.00000 2.49499 R11 2.54395 -0.00000 -0.00000 0.00000 -0.00000 2.54395 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.53760 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1.78475 0.00000 -0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 -0.00000 0.00000 -0.00000 0.00000 1.91695 A6 2.11052 0.00000 0.00000 -0.00000 0.00000 2.11052 A7 2.24793 -0.00000 -0.00000 0.00000 -0.00000 2.24793 A8 1.95546 -0.00000 0.00000 0.00000 0.00000 1.95546 A9 2.01093 -0.00000 -0.00000 0.00000 0.00000 2.01093 A10 2.15096 -0.00000 -0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A12 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A13 2.21985 -0.00000 -0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 -0.00000 -0.00000 0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 -0.00000 0.00000 -0.00000 1.91698 A18 1.92903 -0.00000 -0.00000 0.00000 0.00000 1.92903 A19 1.89002 -0.00000 0.00000 -0.00000 0.00000 1.89002 A20 1.91761 0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 0.00000 -0.00000 -0.00000 -0.00000 1.82799 A22 1.95608 -0.00000 -0.00000 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0.00000 0.00000 -0.00806 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D97 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D98 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D99 0.00118 -0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D101 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D102 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.534402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180826 5.337588 7.760670 2 9 0 -0.065346 7.398003 1.234136 3 9 0 2.941076 10.139645 4.857078 4 8 0 2.665827 5.910223 5.075261 5 1 0 1.717766 5.731086 5.009075 6 7 0 4.865929 6.190712 1.581523 7 7 0 4.824220 8.209456 2.603023 8 7 0 4.673131 7.215000 3.505706 9 7 0 1.850007 7.718106 8.777660 10 7 0 -0.031894 9.146395 15.999494 11 6 0 4.939193 7.543450 1.468836 12 6 0 4.689482 6.023403 2.879540 13 6 0 4.375565 7.505606 4.883138 14 6 0 2.865286 7.303769 5.167620 15 6 0 2.033321 8.086897 4.105118 16 6 0 1.298528 7.379779 3.150207 17 6 0 0.637444 8.089850 2.156840 18 6 0 0.641847 9.487204 2.121836 19 6 0 1.402790 10.181003 3.048620 20 6 0 2.095275 9.476725 3.997756 21 6 0 2.499615 7.834534 6.496030 22 6 0 2.164483 7.109589 7.622655 23 6 0 1.772730 5.494183 9.386779 24 6 0 1.638392 6.841802 9.765017 25 6 0 1.282458 7.313119 11.110282 26 6 0 1.203267 6.432857 12.198620 27 6 0 0.864317 6.900221 13.459518 28 6 0 0.600935 8.264507 13.644906 29 6 0 0.679958 9.154706 12.563802 30 6 0 1.019242 8.676856 11.308203 31 6 0 0.251986 8.750671 14.943446 32 1 0 5.089516 8.052587 0.526556 33 1 0 4.570692 5.088834 3.406835 34 1 0 1.273427 6.296774 3.125145 35 1 0 0.009645 9.985066 1.385617 36 1 0 2.496911 8.912402 6.617830 37 1 0 1.634145 4.615685 10.003560 38 1 0 1.414538 5.375950 12.075089 39 1 0 0.805577 6.217440 14.300473 40 1 0 0.474711 10.209455 12.714192 41 1 0 1.082961 9.354955 10.464118 42 1 0 4.665408 8.536171 5.075202 43 1 0 4.939812 6.833736 5.533985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203211 0.000000 3 F 5.662913 5.448016 0.000000 4 O 2.788289 4.942371 4.243982 0.000000 5 H 2.817897 4.495360 4.577661 0.967104 0.000000 6 N 6.791130 5.088781 5.479817 4.138276 4.676569 7 N 6.468112 5.141999 3.514630 4.007131 4.645585 8 N 5.276455 5.258011 3.657837 2.862729 3.632671 9 N 2.609708 7.789467 4.735530 4.200210 4.262390 10 N 9.342449 14.868550 11.574910 11.708517 11.641089 11 C 7.215372 5.012150 4.713055 4.565296 5.118158 12 C 5.530743 5.215867 4.889891 2.988173 3.667624 13 C 4.218693 5.748781 2.999434 2.346351 3.198230 14 C 3.325397 4.906096 2.853835 1.410775 1.953272 15 C 4.576409 3.622363 2.367116 2.465594 2.542943 16 C 5.119118 2.351980 3.637064 2.781175 2.519789 17 C 6.431165 1.350537 4.098739 4.169207 3.855658 18 C 7.168279 2.377582 3.632310 5.061029 4.858207 19 C 6.802016 3.632199 2.374563 4.893067 4.872818 20 C 5.594577 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870018 2.862619 2.397746 2.691991 22 C 1.777442 6.772628 4.175255 2.859902 2.988415 23 C 1.683833 8.571385 6.592689 4.422657 4.384454 24 C 2.564040 8.717111 6.054802 4.890529 4.884565 25 C 3.991201 9.968051 7.059945 6.348488 6.317994 26 C 4.674467 11.079747 8.405861 7.290711 7.242013 27 C 6.054081 12.270780 9.423841 8.632572 8.573520 28 C 6.759227 12.458811 9.285383 9.123883 9.068799 29 C 6.316097 11.489248 8.091747 8.399321 8.358955 30 C 5.008490 10.212669 6.888412 7.015345 6.988884 31 C 8.183021 13.779535 10.530683 10.548737 10.486093 32 H 8.256155 5.244211 5.265456 5.581640 6.070505 33 H 4.972848 5.616559 5.501777 2.662112 3.334494 34 H 4.819907 2.565333 4.533023 2.427170 2.016589 35 H 8.182565 2.592578 4.546231 6.105171 5.843241 36 H 3.766336 6.151644 2.191725 3.379517 3.649100 37 H 2.418793 9.355873 7.662147 5.198877 5.118202 38 H 4.382109 11.126770 8.781958 7.130831 7.081428 39 H 6.740510 13.148437 10.446137 9.415915 9.348728 40 H 7.154251 11.831636 8.235416 9.035356 8.998322 41 H 4.965196 9.504779 5.958795 6.588734 6.579733 42 H 4.859611 6.199133 2.364748 3.300595 4.069578 43 H 3.848192 6.622590 3.922013 2.496861 3.445714 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950666 6.871208 6.001386 0.000000 10 N 15.511370 14.280235 13.489339 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936780 15.440892 12 C 1.320596 2.207588 1.346200 6.761838 14.289075 13 C 3.587487 2.428089 1.438859 4.646601 12.070263 14 C 4.254592 3.351842 2.457262 3.772911 11.363029 15 C 4.241192 3.171817 2.843957 4.690657 12.118739 16 C 4.074432 3.663097 3.397275 5.664523 13.038218 17 C 4.670952 4.212181 4.344142 6.741198 13.899041 18 C 5.385319 4.399593 4.830037 6.992092 13.898182 19 C 5.483441 3.973882 4.438607 6.252020 13.071107 20 C 4.930779 3.316382 3.464514 5.099056 12.193263 21 C 5.696838 4.549709 3.748337 2.375159 9.921963 22 C 6.681123 5.786243 4.822208 1.342842 8.896296 23 C 8.424669 7.918563 6.779421 2.307127 7.766809 24 C 8.821025 7.957018 6.966196 1.336999 6.853445 25 C 10.241987 9.258561 8.326815 2.434595 5.384498 26 C 11.233720 10.408798 9.392468 3.711214 4.830689 27 C 12.554006 11.630065 10.662294 4.853898 3.507131 28 C 12.962099 11.822112 10.976685 5.054584 2.592737 29 C 12.120976 10.829844 10.087467 4.215176 3.508672 30 C 10.751102 9.511912 8.738814 2.830727 4.830483 31 C 14.366031 13.171343 12.358265 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335148 33 H 2.152455 3.232440 2.130927 6.569700 14.007950 34 H 3.911533 4.066829 3.542027 5.856923 13.250398 35 H 6.165954 5.273992 5.823756 7.947851 14.637981 36 H 6.195500 4.693524 4.159618 2.551410 9.719322 37 H 9.157284 8.823815 7.629808 3.342820 7.697678 38 H 11.076590 10.458237 9.350660 4.067968 5.631108 39 H 13.351362 12.527888 11.510000 5.817586 3.488095 40 H 12.624160 11.187223 10.554132 4.857422 3.489979 41 H 10.159910 8.781002 8.117156 2.472200 5.650379 42 H 4.212740 2.498726 2.051553 4.722701 11.907022 43 H 4.005109 3.239831 2.080961 4.566227 11.814953 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247297 3.194109 1.550035 0.000000 15 C 3.960985 3.579838 2.535610 1.560245 0.000000 16 C 4.013507 3.662184 3.533700 2.555477 1.397065 17 C 4.390551 4.605595 4.663430 3.827008 2.396720 18 C 4.761488 5.381021 5.048977 4.357507 2.798297 19 C 4.685996 5.302507 4.400068 3.861027 2.428794 20 C 4.268590 4.461586 3.141486 2.585196 1.395345 21 C 5.595440 4.599425 2.495757 1.476517 2.448995 22 C 6.764372 5.482021 3.542692 2.560474 3.653136 23 C 8.770393 7.150641 5.577038 4.719066 5.889484 24 C 8.956239 7.575534 5.636089 4.780664 5.808674 25 C 10.314177 9.000905 6.955694 6.149851 7.087655 26 C 11.415727 9.958242 8.045530 7.277071 8.302386 27 C 12.680490 11.284353 9.287070 8.539456 9.501557 28 C 12.945929 11.731661 9.570389 8.826930 9.648359 29 C 11.993144 10.939208 8.681570 7.931277 8.632564 30 C 10.651937 9.568376 7.342901 6.557439 7.298003 31 C 14.317556 13.140289 10.943670 10.222018 11.003777 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989265 34 H 4.211342 3.435766 3.764980 2.778445 2.177688 35 H 5.501713 6.310899 6.118956 5.444959 3.885099 36 H 5.860965 5.208502 2.918488 2.196932 2.685163 37 H 9.609197 7.878351 6.487353 5.668141 6.855675 38 H 11.384807 9.782769 8.063949 7.316713 8.441123 39 H 13.546070 12.064828 10.153344 9.425048 10.437792 40 H 12.389400 11.489461 9.157122 8.432593 9.002815 41 H 9.953249 9.035046 6.738596 5.952894 6.553475 42 H 3.750511 3.336992 1.087640 2.183528 2.840914 43 H 4.126637 2.786644 1.092423 2.158428 3.472717 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805004 2.398739 1.385395 0.000000 20 C 2.397985 2.727209 2.373108 1.369819 0.000000 21 C 3.583845 4.728788 5.031520 4.312027 3.016895 22 C 4.563515 5.759157 6.183080 5.561974 4.329898 23 C 6.532623 7.765202 8.366750 7.891476 6.708669 24 C 6.645348 7.774566 8.149201 7.504383 6.357111 25 C 7.960370 9.010187 9.269800 8.557431 7.478629 26 C 9.098325 10.193288 10.544468 9.889939 8.792893 27 C 10.329589 11.367375 11.631209 10.928874 9.883247 28 C 10.555003 11.489451 11.587830 10.798018 9.837176 29 C 9.599415 10.461385 10.447328 9.597628 8.688151 30 C 8.265186 9.178114 9.229758 8.404182 7.432379 31 C 11.918686 12.809471 12.848664 12.035659 11.123533 32 H 4.659163 4.741324 4.938096 4.948021 4.800299 33 H 4.002667 5.102844 6.035951 6.007838 5.072521 34 H 1.083585 2.134762 3.403581 3.887136 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976112 4.902513 4.897512 3.942805 2.710084 37 H 7.397385 8.639111 9.318687 8.910527 7.740287 38 H 9.147803 10.312166 10.796606 10.225742 9.084220 39 H 11.221518 12.288288 12.611002 11.944484 10.882658 40 H 10.007775 10.769257 10.618267 9.710068 8.896032 41 H 7.578989 8.414858 8.354983 7.468216 6.546254 42 H 4.047065 4.994050 5.080933 4.178180 2.941278 43 H 4.386287 5.611889 6.095585 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789728 2.423869 0.000000 24 C 3.523280 2.222206 1.406125 0.000000 25 C 4.800486 3.603184 2.553303 1.469206 0.000000 26 C 6.013713 4.724549 3.018584 2.505791 1.402002 27 C 7.213689 5.983581 4.403336 3.775175 2.421619 28 C 7.409203 6.328193 5.213391 4.260744 2.791762 29 C 6.470848 5.549889 4.968607 3.755173 2.422225 30 C 5.104705 4.165473 3.793286 2.476326 1.402938 31 C 8.789197 7.742402 6.617698 5.690521 4.221561 32 H 6.510741 7.733025 9.800512 9.936066 11.271901 33 H 4.622916 5.257987 6.614577 7.217878 8.666200 34 H 3.902705 4.656419 6.332575 6.672193 8.049562 35 H 6.077916 7.198079 9.343184 9.096553 10.165061 36 H 1.084731 2.090530 4.458221 3.863836 4.920846 37 H 4.838677 3.488485 1.082305 2.238865 2.936778 38 H 6.192570 4.836537 2.714643 2.745043 2.168160 39 H 8.148257 6.872832 5.059929 4.653361 3.406648 40 H 6.957444 6.195826 5.915262 4.625243 3.407895 41 H 4.479320 3.779586 4.067186 2.667055 2.150912 42 H 2.683599 3.844382 6.017555 5.833359 7.025837 43 H 2.807434 3.484406 5.164187 5.366663 6.685890 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716352 2.449726 1.429800 2.451348 3.716063 32 H 12.408204 13.654368 13.866628 12.866785 11.541262 33 H 9.510070 10.866223 11.430747 10.747985 9.376477 34 H 9.074766 10.360057 10.723320 9.879688 8.525950 35 H 11.443948 12.491030 12.393551 11.229009 10.059245 36 H 6.242345 7.315937 7.307140 6.222107 4.923270 37 H 2.882024 4.213715 5.257454 5.297927 4.309676 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194719 9.349940 9.488602 8.505618 7.222507 43 H 7.651132 8.912247 9.309135 8.541170 7.218694 31 32 33 34 35 31 C 0.000000 32 H 15.222869 0.000000 33 H 12.851213 4.165214 0.000000 34 H 12.113513 4.939441 3.522844 0.000000 35 H 13.616064 5.502503 6.990104 4.269262 0.000000 36 H 8.624485 6.675664 5.406545 4.531807 5.891787 37 H 6.588699 10.656711 7.236295 7.090047 10.282908 38 H 4.579055 12.411222 9.229430 8.998295 11.725292 39 H 2.671543 14.541000 11.581071 11.185398 13.476722 40 H 2.673430 13.209352 11.385286 10.387340 11.340338 41 H 4.595657 10.793691 8.953731 7.952941 9.163418 42 H 10.812333 4.593898 3.830999 4.508122 6.114611 43 H 10.685893 5.155808 2.775914 4.419640 7.172613 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592397 2.217535 0.000000 39 H 8.315434 4.660001 2.455866 0.000000 40 H 6.552654 6.323139 4.965330 4.308358 0.000000 41 H 4.121776 4.793391 4.305537 4.963725 2.482534 42 H 2.687681 6.989097 8.339878 10.265498 8.872203 43 H 3.385755 5.985339 7.572234 9.712005 9.104284 41 42 43 41 H 0.000000 42 H 6.522634 0.000000 43 H 6.748189 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400616 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567069122 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119417611 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.000017 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3032 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 20. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2551 369. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 3 cycles NFock= 3 Conv=0.81D-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 -0.000000461 -0.000000071 -0.000000176 2 9 -0.000000101 0.000001149 -0.000000065 3 9 0.000000508 0.000000168 0.000000404 4 8 -0.000000358 0.000000181 -0.000000243 5 1 -0.000000338 0.000000340 -0.000000257 6 7 -0.000000305 0.000000210 -0.000000235 7 7 0.000000099 0.000000057 0.000000096 8 7 -0.000000098 -0.000000019 -0.000000092 9 7 0.000000042 -0.000000313 0.000000073 10 7 0.000000352 -0.000000812 0.000000234 11 6 -0.000000035 0.000000195 -0.000000039 12 6 -0.000000327 0.000000097 -0.000000186 13 6 -0.000000009 -0.000000133 -0.000000002 14 6 -0.000000138 0.000000071 -0.000000003 15 6 0.000000170 0.000000287 0.000000196 16 6 -0.000000052 0.000000656 -0.000000029 17 6 0.000000034 0.000000866 0.000000080 18 6 0.000000203 0.000000725 0.000000123 19 6 0.000000540 0.000001278 0.000000404 20 6 0.000000381 0.000000181 0.000000292 21 6 0.000000002 -0.000000024 0.000000185 22 6 -0.000000061 -0.000000067 -0.000000150 23 6 -0.000000366 -0.000000253 -0.000000397 24 6 -0.000000112 -0.000000186 -0.000000215 25 6 -0.000000022 -0.000000413 -0.000000048 26 6 -0.000000179 -0.000000528 -0.000000173 27 6 -0.000000093 -0.000000608 -0.000000067 28 6 0.000000173 -0.000000631 0.000000097 29 6 0.000000324 -0.000000494 0.000000240 30 6 0.000000233 -0.000000398 0.000000151 31 6 0.000000286 -0.000000738 0.000000132 32 1 0.000000050 0.000000308 0.000000042 33 1 -0.000000501 0.000000018 -0.000000358 34 1 -0.000000274 0.000000692 -0.000000171 35 1 0.000000410 0.000001187 0.000000303 36 1 0.000000258 -0.000000082 0.000000168 37 1 -0.000000533 -0.000000273 -0.000000427 38 1 -0.000000374 -0.000000543 -0.000000289 39 1 -0.000000198 -0.000000737 -0.000000179 40 1 0.000000523 -0.000000473 0.000000362 41 1 0.000000343 -0.000000284 0.000000252 42 1 0.000000166 -0.000000248 0.000000101 43 1 -0.000000161 -0.000000337 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000052 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 26 60 DE= 1.77D-11 DEPred=-5.53D-12 R=-3.20D+00 Trust test=-3.20D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00303 0.00551 0.00670 0.01095 Eigenvalues --- 0.01276 0.01441 0.01560 0.01568 0.01795 Eigenvalues --- 0.01828 0.01844 0.01891 0.02017 0.02063 Eigenvalues --- 0.02077 0.02104 0.02125 0.02130 0.02166 Eigenvalues --- 0.02167 0.02182 0.02196 0.02202 0.02223 Eigenvalues --- 0.02284 0.02341 0.02431 0.02453 0.02475 Eigenvalues --- 0.02590 0.03907 0.04631 0.05417 0.05509 Eigenvalues --- 0.05693 0.06527 0.06585 0.07311 0.07384 Eigenvalues --- 0.07808 0.08446 0.09163 0.11765 0.12790 Eigenvalues --- 0.15119 0.15591 0.15850 0.15872 0.15974 Eigenvalues --- 0.16000 0.16002 0.16006 0.16025 0.16091 Eigenvalues --- 0.16144 0.16588 0.18806 0.21208 0.22010 Eigenvalues --- 0.22909 0.23045 0.23404 0.23725 0.23889 Eigenvalues --- 0.24107 0.24552 0.24744 0.24940 0.24979 Eigenvalues --- 0.25083 0.25638 0.25894 0.26091 0.26594 Eigenvalues --- 0.27052 0.29656 0.32572 0.33951 0.34356 Eigenvalues --- 0.34533 0.34912 0.35024 0.35285 0.35295 Eigenvalues --- 0.35312 0.35387 0.35420 0.35595 0.35764 Eigenvalues --- 0.35900 0.36080 0.36421 0.37342 0.40127 Eigenvalues --- 0.40963 0.41421 0.41469 0.41830 0.42357 Eigenvalues --- 0.43647 0.43715 0.44722 0.44856 0.45442 Eigenvalues --- 0.45883 0.46421 0.46609 0.47000 0.48380 Eigenvalues --- 0.48694 0.51432 0.52216 0.52501 0.53077 Eigenvalues --- 0.53648 0.54045 0.55206 0.56488 0.57412 Eigenvalues --- 0.59966 0.67286 1.26225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.82736580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42384 0.57616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 0.00000 -0.00000 0.00000 0.00000 2.55214 R4 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R5 1.82756 -0.00000 -0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 -0.00000 -0.00000 0.00000 -0.00000 2.66598 R7 2.56889 -0.00000 0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 0.00000 -0.00000 0.00000 0.00000 2.49557 R9 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 0.00000 -0.00000 0.00000 0.00000 2.49499 R11 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 0.00000 -0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 -0.00000 0.00000 0.00000 0.00000 2.53760 R14 2.52656 -0.00000 -0.00000 -0.00000 -0.00000 2.52656 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 0.00000 0.00000 0.00000 0.00000 2.92914 R19 2.05534 -0.00000 -0.00000 0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R21 2.94844 -0.00000 0.00000 -0.00000 -0.00000 2.94843 R22 2.79021 -0.00000 -0.00000 0.00000 0.00000 2.79021 R23 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 0.00000 -0.00000 0.00000 0.00000 2.63682 R25 2.62394 0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R27 2.64146 0.00000 0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R29 2.06107 0.00000 -0.00000 0.00000 0.00000 2.06107 R30 2.58858 0.00000 -0.00000 0.00000 0.00000 2.58858 R31 2.60970 -0.00000 0.00000 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D58 0.07158 -0.00000 -0.00000 0.00000 -0.00000 0.07157 D59 3.13625 -0.00000 0.00000 -0.00000 -0.00000 3.13624 D60 -0.04811 0.00000 0.00000 0.00000 0.00000 -0.04810 D61 0.05479 -0.00000 0.00000 -0.00000 -0.00000 0.05479 D62 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D63 -3.10513 0.00000 -0.00000 0.00000 -0.00000 -3.10513 D64 0.07873 -0.00000 -0.00000 -0.00000 -0.00000 0.07872 D65 0.07982 -0.00000 -0.00000 -0.00000 -0.00000 0.07982 D66 -3.01950 -0.00000 -0.00000 -0.00000 -0.00000 -3.01951 D67 -0.03502 0.00000 -0.00000 0.00000 0.00000 -0.03502 D68 3.06223 0.00000 0.00000 0.00000 0.00000 3.06224 D69 3.04960 0.00000 0.00000 0.00000 0.00000 3.04960 D70 -0.04037 -0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.06220 0.00000 0.00000 -0.00000 -0.00000 0.06220 D72 3.14131 -0.00000 0.00000 -0.00001 -0.00001 3.14131 D73 -3.07063 0.00000 0.00000 -0.00000 -0.00000 -3.07063 D74 0.00848 0.00000 0.00000 -0.00000 -0.00000 0.00848 D75 0.00556 -0.00000 0.00000 0.00000 0.00000 0.00557 D76 3.13509 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.099533D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180814 5.337590 7.760668 2 9 0 -0.065323 7.398007 1.234108 3 9 0 2.941062 10.139648 4.857082 4 8 0 2.665810 5.910225 5.075260 5 1 0 1.717749 5.731091 5.009070 6 7 0 4.865934 6.190706 1.581535 7 7 0 4.824223 8.209452 2.603033 8 7 0 4.673126 7.214997 3.505716 9 7 0 1.849995 7.718108 8.777659 10 7 0 -0.031870 9.146389 15.999504 11 6 0 4.939202 7.543444 1.468847 12 6 0 4.689479 6.023399 2.879552 13 6 0 4.375553 7.505605 4.883145 14 6 0 2.865272 7.303771 5.167619 15 6 0 2.033316 8.086900 4.105111 16 6 0 1.298532 7.379782 3.150193 17 6 0 0.637458 8.089854 2.156820 18 6 0 0.641862 9.487208 2.121816 19 6 0 1.402795 10.181009 3.048609 20 6 0 2.095270 9.476728 3.997751 21 6 0 2.499597 7.834537 6.496028 22 6 0 2.164468 7.109591 7.622653 23 6 0 1.772723 5.494185 9.386778 24 6 0 1.638386 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110284 26 6 0 1.203288 6.432859 12.198624 27 6 0 0.864344 6.900221 13.459525 28 6 0 0.600947 8.264504 13.644912 29 6 0 0.679948 9.154702 12.563806 30 6 0 1.019226 8.676853 11.308204 31 6 0 0.252004 8.750667 14.943454 32 1 0 5.089532 8.052579 0.526568 33 1 0 4.570684 5.088832 3.406846 34 1 0 1.273431 6.296778 3.125130 35 1 0 0.009668 9.985069 1.385589 36 1 0 2.496891 8.912405 6.617828 37 1 0 1.634142 4.615686 10.003560 38 1 0 1.414571 5.375954 12.075093 39 1 0 0.805620 6.217441 14.300482 40 1 0 0.474690 10.209449 12.714195 41 1 0 1.082929 9.354951 10.464117 42 1 0 4.665396 8.536170 5.075210 43 1 0 4.939795 6.833735 5.533997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203224 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817900 4.495364 4.577660 0.967104 0.000000 6 N 6.791123 5.088770 5.479824 4.138276 4.676570 7 N 6.468107 5.141990 3.514639 4.007131 4.645586 8 N 5.276447 5.258003 3.657843 2.862728 3.632672 9 N 2.609708 7.789484 4.735526 4.200209 4.262392 10 N 9.342448 14.868587 11.574906 11.708516 11.641094 11 C 7.215366 5.012138 4.713064 4.565296 5.118160 12 C 5.530735 5.215858 4.889896 2.988173 3.667625 13 C 4.218685 5.748776 2.999437 2.346351 3.198231 14 C 3.325396 4.906095 2.853835 1.410775 1.953271 15 C 4.576413 3.622363 2.367116 2.465593 2.542943 16 C 5.119126 2.351980 3.637064 2.781174 2.519792 17 C 6.431175 1.350537 4.098739 4.169206 3.855661 18 C 7.168288 2.377582 3.632310 5.061028 4.858208 19 C 6.802023 3.632200 2.374564 4.893068 4.872820 20 C 5.594580 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870023 2.862616 2.397746 2.691991 22 C 1.777442 6.772640 4.175252 2.859901 2.988417 23 C 1.683833 8.571405 6.592684 4.422656 4.384458 24 C 2.564040 8.717132 6.054797 4.890528 4.884569 25 C 3.991201 9.968077 7.059941 6.348487 6.317998 26 C 4.674466 11.079779 8.405854 7.290709 7.242019 27 C 6.054080 12.270814 9.423835 8.632571 8.573526 28 C 6.759226 12.458843 9.285379 9.123882 9.068803 29 C 6.316096 11.489275 8.091746 8.399321 8.358958 30 C 5.008490 10.212693 6.888410 7.015345 6.988886 31 C 8.183020 13.779570 10.530679 10.548736 10.486097 32 H 8.256150 5.244198 5.265466 5.581640 6.070507 33 H 4.972838 5.616551 5.501781 2.662111 3.334495 34 H 4.819916 2.565333 4.533023 2.427169 2.016594 35 H 8.182577 2.592578 4.546232 6.105171 5.843243 36 H 3.766336 6.151648 2.191721 3.379516 3.649099 37 H 2.418793 9.355895 7.662142 5.198876 5.118207 38 H 4.382107 11.126803 8.781950 7.130828 7.081435 39 H 6.740509 13.148475 10.446130 9.415913 9.348735 40 H 7.154251 11.831661 8.235417 9.035357 8.998324 41 H 4.965196 9.504797 5.958796 6.588735 6.579734 42 H 4.859604 6.199128 2.364752 3.300596 4.069578 43 H 3.848180 6.622587 3.922015 2.496862 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950663 6.871205 6.001381 0.000000 10 N 15.511362 14.280229 13.489329 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440887 12 C 1.320596 2.207588 1.346200 6.761832 14.289064 13 C 3.587487 2.428089 1.438859 4.646594 12.070252 14 C 4.254592 3.351843 2.457263 3.772911 11.363028 15 C 4.241192 3.171817 2.843956 4.690663 12.118750 16 C 4.074426 3.663091 3.397269 5.664535 13.038239 17 C 4.670945 4.212175 4.344136 6.741213 13.899070 18 C 5.385315 4.399588 4.830033 6.992106 13.898212 19 C 5.483443 3.973883 4.438608 6.252030 13.071128 20 C 4.930782 3.316385 3.464515 5.099061 12.193274 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681120 5.786240 4.822203 1.342843 8.896296 23 C 8.424661 7.918556 6.779411 2.307126 7.766808 24 C 8.821019 7.957012 6.966188 1.336998 6.853444 25 C 10.241980 9.258555 8.326807 2.434595 5.384498 26 C 11.233708 10.408786 9.392453 3.711213 4.830688 27 C 12.553994 11.630054 10.662280 4.853897 3.507130 28 C 12.962091 11.822106 10.976675 5.054584 2.592737 29 C 12.120974 10.829844 10.087463 4.215177 3.508672 30 C 10.751101 9.511912 8.738811 2.830729 4.830483 31 C 14.366023 13.171337 12.358255 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335144 33 H 2.152455 3.232440 2.130927 6.569693 14.007937 34 H 3.911523 4.066821 3.542019 5.856935 13.250419 35 H 6.165947 5.273986 5.823751 7.947868 14.638019 36 H 6.195502 4.693527 4.159619 2.551409 9.719322 37 H 9.157274 8.823807 7.629798 3.342820 7.697676 38 H 11.076574 10.458220 9.350641 4.067966 5.631108 39 H 13.351347 12.527873 11.509982 5.817585 3.488095 40 H 12.624161 11.187227 10.554132 4.857423 3.489979 41 H 10.159913 8.781008 8.117159 2.472202 5.650379 42 H 4.212740 2.498726 2.051553 4.722694 11.907009 43 H 4.005109 3.239831 2.080960 4.566215 11.814933 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960986 3.579837 2.535609 1.560245 0.000000 16 C 4.013501 3.662178 3.533697 2.555476 1.397065 17 C 4.390544 4.605589 4.663427 3.827008 2.396720 18 C 4.761483 5.381017 5.048974 4.357506 2.798297 19 C 4.685998 5.302508 4.400068 3.861028 2.428795 20 C 4.268594 4.461588 3.141486 2.585195 1.395345 21 C 5.595441 4.599424 2.495756 1.476517 2.448998 22 C 6.764370 5.482016 3.542686 2.560473 3.653140 23 C 8.770386 7.150631 5.577028 4.719065 5.889489 24 C 8.956234 7.575526 5.636079 4.780663 5.808681 25 C 10.314171 9.000895 6.955684 6.149850 7.087663 26 C 11.415716 9.958228 8.045513 7.277068 8.302395 27 C 12.680480 11.284339 9.287054 8.539454 9.501566 28 C 12.945924 11.731651 9.570378 8.826929 9.648369 29 C 11.993144 10.939203 8.681564 7.931278 8.632573 30 C 10.651937 9.568372 7.342896 6.557440 7.298011 31 C 14.317551 13.140278 10.943658 10.222017 11.003788 32 H 1.081531 3.132754 4.448451 5.200712 4.706124 33 H 3.149090 1.079615 2.838720 3.303741 3.989263 34 H 4.211333 3.435757 3.764975 2.778444 2.177688 35 H 5.501706 6.310894 6.118953 5.444959 3.885099 36 H 5.860967 5.208503 2.918489 2.196932 2.685164 37 H 9.609189 7.878339 6.487342 5.668140 6.855681 38 H 11.384792 9.782749 8.063928 7.316708 8.441131 39 H 13.546056 12.064811 10.153325 9.425045 10.437802 40 H 12.389403 11.489459 9.157120 8.432595 9.002825 41 H 9.953255 9.035047 6.738598 5.952897 6.553484 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398740 1.385396 0.000000 20 C 2.397984 2.727208 2.373107 1.369819 0.000000 21 C 3.583849 4.728792 5.031524 4.312030 3.016896 22 C 4.563524 5.759167 6.183090 5.561981 4.329901 23 C 6.532636 7.765218 8.366765 7.891486 6.708674 24 C 6.645361 7.774583 8.149218 7.504395 6.357117 25 C 7.960387 9.010208 9.269821 8.557446 7.478636 26 C 9.098343 10.193313 10.544492 9.889955 8.792901 27 C 10.329610 11.367402 11.631236 10.928891 9.883255 28 C 10.555022 11.489477 11.587857 10.798037 9.837185 29 C 9.599432 10.461408 10.447352 9.597645 8.688161 30 C 8.265201 9.178134 9.229778 8.404197 7.432388 31 C 11.918707 12.809499 12.848692 12.035678 11.123544 32 H 4.659157 4.741316 4.938092 4.948023 4.800304 33 H 4.002662 5.102839 6.035948 6.007839 5.072522 34 H 1.083585 2.134762 3.403582 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976115 4.902517 4.897515 3.942807 2.710086 37 H 7.397398 8.639128 9.318703 8.910537 7.740291 38 H 9.147822 10.312192 10.796630 10.225757 9.084226 39 H 11.221540 12.288317 12.611031 11.944503 10.882666 40 H 10.007791 10.769278 10.618290 9.710085 8.896042 41 H 7.579002 8.414873 8.354999 7.468229 6.546263 42 H 4.047061 4.994045 5.080929 4.178179 2.941278 43 H 4.386284 5.611886 6.095583 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469205 0.000000 26 C 6.013711 4.724548 3.018584 2.505791 1.402002 27 C 7.213687 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213390 4.260744 2.791761 29 C 6.470849 5.549889 4.968607 3.755172 2.422225 30 C 5.104707 4.165474 3.793285 2.476326 1.402937 31 C 8.789197 7.742402 6.617697 5.690521 4.221561 32 H 6.510742 7.733023 9.800506 9.936063 11.271897 33 H 4.622915 5.257981 6.614565 7.217868 8.666189 34 H 3.902709 4.656428 6.332589 6.672207 8.049578 35 H 6.077921 7.198090 9.343202 9.096574 10.165087 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936777 38 H 6.192566 4.836535 2.714644 2.745042 2.168160 39 H 8.148255 6.872831 5.059929 4.653361 3.406648 40 H 6.957446 6.195827 5.915261 4.625243 3.407895 41 H 4.479323 3.779588 4.067185 2.667055 2.150912 42 H 2.683598 3.844377 6.017545 5.833349 7.025827 43 H 2.807431 3.484396 5.164170 5.366647 6.685873 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408195 13.654359 13.866624 12.866787 11.541264 33 H 9.510054 10.866206 11.430735 10.747978 9.376470 34 H 9.074786 10.360078 10.723339 9.879704 8.525965 35 H 11.443979 12.491064 12.393585 11.229039 10.059270 36 H 6.242343 7.315935 7.307140 6.222109 4.923272 37 H 2.882024 4.213714 5.257453 5.297925 4.309674 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194702 9.349923 9.488590 8.505612 7.222504 43 H 7.651107 8.912223 9.309116 8.541159 7.218684 31 32 33 34 35 31 C 0.000000 32 H 15.222865 0.000000 33 H 12.851200 4.165214 0.000000 34 H 12.113533 4.939433 3.522836 0.000000 35 H 13.616100 5.502495 6.990099 4.269262 0.000000 36 H 8.624485 6.675667 5.406545 4.531810 5.891792 37 H 6.588697 10.656704 7.236282 7.090062 10.282928 38 H 4.579055 12.411209 9.229409 8.998315 11.725323 39 H 2.671542 14.540989 11.581052 11.185421 13.476759 40 H 2.673430 13.209357 11.385281 10.387356 11.340366 41 H 4.595656 10.793699 8.953730 7.952952 9.163438 42 H 10.812321 4.593898 3.830999 4.508117 6.114607 43 H 10.685873 5.155808 2.775915 4.419637 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592393 2.217537 0.000000 39 H 8.315432 4.660001 2.455866 0.000000 40 H 6.552658 6.323136 4.965330 4.308358 0.000000 41 H 4.121781 4.793389 4.305537 4.963725 2.482534 42 H 2.687682 6.989086 8.339856 10.265477 8.872203 43 H 3.385754 5.985321 7.572203 9.711976 9.104277 41 42 43 41 H 0.000000 42 H 6.522637 0.000000 43 H 6.748187 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400624 0.0577813 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566709903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119058227 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000018 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2490. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2062 1773. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2490. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2975 2943. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 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 -0.000000426 -0.000000123 -0.000000310 2 9 -0.000000052 0.000001223 0.000000026 3 9 0.000000440 0.000000098 0.000000267 4 8 -0.000000330 0.000000127 -0.000000210 5 1 -0.000000386 0.000000345 -0.000000250 6 7 -0.000000300 0.000000203 -0.000000193 7 7 0.000000089 0.000000081 0.000000075 8 7 -0.000000094 -0.000000028 -0.000000061 9 7 0.000000024 -0.000000190 -0.000000024 10 7 0.000000346 -0.000000805 0.000000244 11 6 -0.000000052 0.000000218 -0.000000032 12 6 -0.000000324 0.000000058 -0.000000231 13 6 -0.000000022 -0.000000137 -0.000000054 14 6 -0.000000021 0.000000109 0.000000005 15 6 0.000000069 0.000000427 0.000000041 16 6 -0.000000091 0.000000676 -0.000000049 17 6 0.000000046 0.000000881 0.000000048 18 6 0.000000323 0.000000941 0.000000249 19 6 0.000000462 0.000000704 0.000000343 20 6 0.000000413 0.000000453 0.000000336 21 6 0.000000054 -0.000000024 -0.000000008 22 6 -0.000000075 -0.000000094 -0.000000028 23 6 -0.000000382 -0.000000248 -0.000000265 24 6 -0.000000101 -0.000000339 -0.000000075 25 6 -0.000000021 -0.000000402 -0.000000044 26 6 -0.000000194 -0.000000548 -0.000000115 27 6 -0.000000096 -0.000000605 -0.000000087 28 6 0.000000150 -0.000000588 0.000000153 29 6 0.000000339 -0.000000514 0.000000253 30 6 0.000000229 -0.000000341 0.000000176 31 6 0.000000300 -0.000000766 0.000000065 32 1 0.000000046 0.000000308 0.000000046 33 1 -0.000000499 0.000000010 -0.000000355 34 1 -0.000000272 0.000000674 -0.000000169 35 1 0.000000427 0.000001166 0.000000360 36 1 0.000000248 -0.000000015 0.000000166 37 1 -0.000000566 -0.000000317 -0.000000407 38 1 -0.000000404 -0.000000562 -0.000000300 39 1 -0.000000224 -0.000000750 -0.000000192 40 1 0.000000542 -0.000000467 0.000000355 41 1 0.000000365 -0.000000273 0.000000243 42 1 0.000000172 -0.000000223 0.000000121 43 1 -0.000000149 -0.000000342 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001223 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000021 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 26 61 DE= 6.82D-12 DEPred=-6.10D-12 R=-1.12D+00 Trust test=-1.12D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00033 0.00333 0.00550 0.00649 0.01091 Eigenvalues --- 0.01274 0.01453 0.01571 0.01594 0.01796 Eigenvalues --- 0.01832 0.01862 0.01896 0.02021 0.02063 Eigenvalues --- 0.02077 0.02104 0.02125 0.02131 0.02166 Eigenvalues --- 0.02169 0.02185 0.02196 0.02202 0.02242 Eigenvalues --- 0.02290 0.02337 0.02430 0.02453 0.02475 Eigenvalues --- 0.02591 0.03906 0.04639 0.05417 0.05534 Eigenvalues --- 0.05689 0.06505 0.06596 0.07304 0.07427 Eigenvalues --- 0.07840 0.08446 0.09185 0.11729 0.12807 Eigenvalues --- 0.15152 0.15611 0.15849 0.15888 0.15977 Eigenvalues --- 0.16001 0.16002 0.16007 0.16026 0.16094 Eigenvalues --- 0.16146 0.16692 0.18970 0.21143 0.22009 Eigenvalues --- 0.22930 0.23076 0.23422 0.23725 0.23859 Eigenvalues --- 0.24109 0.24581 0.24745 0.24933 0.24973 Eigenvalues --- 0.25086 0.25640 0.25896 0.26079 0.26603 Eigenvalues --- 0.27065 0.29664 0.32579 0.33955 0.34369 Eigenvalues --- 0.34558 0.34910 0.35042 0.35288 0.35295 Eigenvalues --- 0.35312 0.35387 0.35417 0.35598 0.35771 Eigenvalues --- 0.35909 0.36101 0.36408 0.37565 0.40065 Eigenvalues --- 0.40939 0.41301 0.41454 0.41886 0.42356 Eigenvalues --- 0.43595 0.43753 0.44712 0.44896 0.45437 Eigenvalues --- 0.45825 0.46412 0.46612 0.46997 0.48373 Eigenvalues --- 0.48703 0.51426 0.52223 0.52448 0.53033 Eigenvalues --- 0.53674 0.54107 0.55166 0.56498 0.57319 Eigenvalues --- 0.59975 0.67421 1.26188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-9.21809817D-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: 0.70455 0.29545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 0.00000 0.00000 -0.00000 0.00000 3.18198 R3 2.55214 -0.00000 -0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 -0.00000 -0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 0.00000 0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 0.00000 0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 -0.00000 -0.00000 0.00000 0.00000 2.49557 R9 2.55400 0.00000 0.00000 -0.00000 0.00000 2.55400 R10 2.49499 -0.00000 -0.00000 0.00000 0.00000 2.49499 R11 2.54395 0.00000 0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 -0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.53760 -0.00000 -0.00000 -0.00000 -0.00000 2.53760 R14 2.52656 0.00000 0.00000 -0.00000 0.00000 2.52656 R15 2.19763 0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04380 -0.00000 -0.00000 0.00000 -0.00000 2.04380 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92914 0.00000 -0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 0.00000 0.00000 -0.00000 0.00000 2.06438 R21 2.94843 0.00000 0.00000 0.00000 0.00000 2.94844 R22 2.79021 -0.00000 -0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R24 2.63682 0.00000 -0.00000 0.00000 0.00000 2.63682 R25 2.62394 -0.00000 -0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64146 0.00000 0.00000 0.00000 0.00000 2.64146 R28 2.61802 0.00000 -0.00000 0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 -0.00000 0.00000 -0.00000 2.06107 R30 2.58858 0.00000 -0.00000 0.00000 0.00000 2.58858 R31 2.60970 0.00000 0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R33 2.65719 -0.00000 -0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 0.00000 0.00000 0.00000 0.00000 2.77640 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R38 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R39 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R40 2.64900 -0.00000 0.00000 -0.00000 0.00000 2.64900 R41 2.05002 -0.00000 0.00000 -0.00000 0.00000 2.05002 R42 2.65066 -0.00000 0.00000 -0.00000 -0.00000 2.65066 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 -0.00000 0.00000 -0.00000 0.00000 2.05036 R46 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.90292 -0.00000 0.00000 0.00000 0.00000 1.90292 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78475 -0.00000 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0.00000 -3.12244 D78 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D79 -3.01343 -0.00000 -0.00000 -0.00000 -0.00000 -3.01344 D80 0.12552 -0.00000 -0.00000 0.00000 -0.00000 0.12552 D81 0.14088 -0.00000 -0.00000 0.00000 -0.00000 0.14088 D82 -3.00335 -0.00000 -0.00000 0.00000 -0.00000 -3.00335 D83 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D84 0.01126 0.00000 -0.00000 0.00000 0.00000 0.01126 D85 0.00354 0.00000 -0.00000 0.00000 0.00000 0.00354 D86 -3.12769 -0.00000 -0.00000 -0.00000 -0.00000 -3.12769 D87 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D88 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D89 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D90 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D91 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D92 -3.13951 -0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D93 3.13002 0.00000 0.00000 0.00000 0.00000 3.13002 D94 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D98 -0.00278 0.00000 0.00000 -0.00000 -0.00000 -0.00278 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 -0.00000 0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 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 0.000013 0.000004 NO Predicted change in Energy=-2.600279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180824 5.337588 7.760670 2 9 0 -0.065345 7.398007 1.234135 3 9 0 2.941078 10.139645 4.857079 4 8 0 2.665823 5.910223 5.075261 5 1 0 1.717762 5.731088 5.009074 6 7 0 4.865927 6.190710 1.581524 7 7 0 4.824221 8.209454 2.603024 8 7 0 4.673130 7.214997 3.505707 9 7 0 1.850007 7.718107 8.777660 10 7 0 -0.031894 9.146393 15.999494 11 6 0 4.939194 7.543447 1.468837 12 6 0 4.689480 6.023401 2.879541 13 6 0 4.375564 7.505604 4.883138 14 6 0 2.865285 7.303769 5.167620 15 6 0 2.033322 8.086898 4.105118 16 6 0 1.298528 7.379781 3.150206 17 6 0 0.637446 8.089853 2.156840 18 6 0 0.641851 9.487208 2.121835 19 6 0 1.402794 10.181007 3.048620 20 6 0 2.095277 9.476726 3.997756 21 6 0 2.499615 7.834534 6.496030 22 6 0 2.164483 7.109589 7.622654 23 6 0 1.772728 5.494184 9.386778 24 6 0 1.638392 6.841803 9.765017 25 6 0 1.282459 7.313119 11.110282 26 6 0 1.203278 6.432859 12.198622 27 6 0 0.864328 6.900223 13.459520 28 6 0 0.600935 8.264506 13.644906 29 6 0 0.679948 9.154704 12.563801 30 6 0 1.019232 8.676854 11.308201 31 6 0 0.251986 8.750670 14.943446 32 1 0 5.089518 8.052584 0.526557 33 1 0 4.570688 5.088832 3.406835 34 1 0 1.273425 6.296776 3.125144 35 1 0 0.009651 9.985070 1.385615 36 1 0 2.496912 8.912402 6.617830 37 1 0 1.634142 4.615686 10.003560 38 1 0 1.414557 5.375954 12.075091 39 1 0 0.805596 6.217442 14.300477 40 1 0 0.474693 10.209452 12.714190 41 1 0 1.082942 9.354953 10.464115 42 1 0 4.665409 8.536168 5.075203 43 1 0 4.939810 6.833733 5.533986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203212 0.000000 3 F 5.662912 5.448016 0.000000 4 O 2.788289 4.942371 4.243981 0.000000 5 H 2.817898 4.495360 4.577661 0.967104 0.000000 6 N 6.791129 5.088781 5.479817 4.138276 4.676568 7 N 6.468112 5.142000 3.514631 4.007131 4.645585 8 N 5.276453 5.258011 3.657837 2.862729 3.632671 9 N 2.609708 7.789467 4.735529 4.200209 4.262391 10 N 9.342448 14.868551 11.574909 11.708516 11.641089 11 C 7.215371 5.012150 4.713056 4.565296 5.118158 12 C 5.530742 5.215866 4.889891 2.988173 3.667623 13 C 4.218692 5.748780 2.999434 2.346351 3.198230 14 C 3.325396 4.906096 2.853835 1.410775 1.953272 15 C 4.576409 3.622363 2.367116 2.465594 2.542942 16 C 5.119118 2.351980 3.637064 2.781175 2.519789 17 C 6.431165 1.350537 4.098739 4.169207 3.855658 18 C 7.168279 2.377582 3.632310 5.061028 4.858206 19 C 6.802018 3.632200 2.374563 4.893068 4.872819 20 C 5.594577 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870018 2.862618 2.397746 2.691992 22 C 1.777442 6.772629 4.175254 2.859901 2.988416 23 C 1.683833 8.571386 6.592687 4.422656 4.384455 24 C 2.564040 8.717112 6.054800 4.890529 4.884566 25 C 3.991201 9.968052 7.059944 6.348487 6.317994 26 C 4.674466 11.079751 8.405858 7.290710 7.242015 27 C 6.054080 12.270784 9.423839 8.632571 8.573522 28 C 6.759226 12.458812 9.285382 9.123883 9.068799 29 C 6.316096 11.489246 8.091748 8.399321 8.358954 30 C 5.008490 10.212667 6.888412 7.015344 6.988883 31 C 8.183020 13.779536 10.530683 10.548736 10.486093 32 H 8.256154 5.244211 5.265457 5.581641 6.070505 33 H 4.972847 5.616557 5.501777 2.662111 3.334493 34 H 4.819908 2.565333 4.533023 2.427170 2.016589 35 H 8.182566 2.592578 4.546231 6.105171 5.843240 36 H 3.766336 6.151644 2.191724 3.379516 3.649100 37 H 2.418793 9.355874 7.662145 5.198877 5.118203 38 H 4.382108 11.126776 8.781954 7.130830 7.081430 39 H 6.740509 13.148443 10.446134 9.415914 9.348730 40 H 7.154250 11.831632 8.235419 9.035356 8.998321 41 H 4.965196 9.504774 5.958797 6.588734 6.579732 42 H 4.859610 6.199133 2.364748 3.300595 4.069578 43 H 3.848191 6.622590 3.922013 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950666 6.871208 6.001385 0.000000 10 N 15.511370 14.280235 13.489339 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936780 15.440892 12 C 1.320596 2.207588 1.346200 6.761837 14.289074 13 C 3.587487 2.428089 1.438859 4.646600 12.070263 14 C 4.254592 3.351842 2.457262 3.772911 11.363029 15 C 4.241192 3.171817 2.843957 4.690657 12.118739 16 C 4.074432 3.663097 3.397274 5.664523 13.038219 17 C 4.670952 4.212182 4.344141 6.741198 13.899042 18 C 5.385318 4.399593 4.830036 6.992092 13.898184 19 C 5.483442 3.973883 4.438608 6.252021 13.071109 20 C 4.930779 3.316382 3.464514 5.099056 12.193264 21 C 5.696838 4.549709 3.748336 2.375159 9.921962 22 C 6.681123 5.786242 4.822207 1.342843 8.896296 23 C 8.424668 7.918562 6.779420 2.307126 7.766808 24 C 8.821024 7.957017 6.966195 1.336998 6.853444 25 C 10.241986 9.258560 8.326814 2.434595 5.384498 26 C 11.233717 10.408795 9.392464 3.711213 4.830688 27 C 12.554003 11.630062 10.662291 4.853897 3.507130 28 C 12.962098 11.822112 10.976684 5.054584 2.592736 29 C 12.120978 10.829847 10.087469 4.215177 3.508671 30 C 10.751104 9.511914 8.738816 2.830728 4.830483 31 C 14.366030 13.171343 12.358264 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335148 33 H 2.152455 3.232440 2.130927 6.569699 14.007949 34 H 3.911532 4.066829 3.542026 5.856924 13.250399 35 H 6.165952 5.273992 5.823756 7.947852 14.637984 36 H 6.195500 4.693524 4.159617 2.551410 9.719323 37 H 9.157282 8.823814 7.629807 3.342820 7.697676 38 H 11.076585 10.458230 9.350654 4.067967 5.631108 39 H 13.351358 12.527883 11.509995 5.817585 3.488095 40 H 12.624163 11.187228 10.554136 4.857423 3.489978 41 H 10.159913 8.781007 8.117160 2.472202 5.650379 42 H 4.212740 2.498726 2.051553 4.722700 11.907021 43 H 4.005109 3.239831 2.080960 4.566226 11.814952 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579837 2.535610 1.560245 0.000000 16 C 4.013507 3.662183 3.533700 2.555477 1.397066 17 C 4.390551 4.605595 4.663430 3.827008 2.396720 18 C 4.761488 5.381020 5.048976 4.357507 2.798297 19 C 4.685997 5.302507 4.400068 3.861028 2.428795 20 C 4.268590 4.461586 3.141486 2.585196 1.395345 21 C 5.595440 4.599425 2.495757 1.476517 2.448996 22 C 6.764372 5.482020 3.542691 2.560474 3.653136 23 C 8.770392 7.150640 5.577037 4.719065 5.889483 24 C 8.956238 7.575533 5.636088 4.780663 5.808674 25 C 10.314176 9.000903 6.955693 6.149850 7.087655 26 C 11.415724 9.958239 8.045525 7.277069 8.302387 27 C 12.680487 11.284350 9.287066 8.539455 9.501557 28 C 12.945929 11.731660 9.570388 8.826930 9.648360 29 C 11.993146 10.939209 8.681572 7.931277 8.632564 30 C 10.651939 9.568377 7.342903 6.557440 7.298002 31 C 14.317556 13.140288 10.943669 10.222018 11.003778 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303741 3.989264 34 H 4.211342 3.435765 3.764980 2.778445 2.177688 35 H 5.501713 6.310898 6.118956 5.444959 3.885099 36 H 5.860965 5.208501 2.918488 2.196932 2.685162 37 H 9.609196 7.878349 6.487352 5.668140 6.855675 38 H 11.384802 9.782763 8.063942 7.316710 8.441124 39 H 13.546066 12.064824 10.153339 9.425046 10.437793 40 H 12.389403 11.489463 9.157126 8.432594 9.002815 41 H 9.953253 9.035049 6.738601 5.952895 6.553475 42 H 3.750511 3.336991 1.087640 2.183528 2.840914 43 H 4.126637 2.786644 1.092422 2.158428 3.472717 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583845 4.728788 5.031520 4.312028 3.016895 22 C 4.563516 5.759157 6.183081 5.561975 4.329898 23 C 6.532624 7.765203 8.366751 7.891477 6.708669 24 C 6.645348 7.774567 8.149202 7.504384 6.357111 25 C 7.960371 9.010188 9.269801 8.557432 7.478629 26 C 9.098327 10.193291 10.544471 9.889941 8.792894 27 C 10.329592 11.367378 11.631212 10.928876 9.883248 28 C 10.555004 11.489452 11.587832 10.798020 9.837176 29 C 9.599415 10.461384 10.447328 9.597628 8.688152 30 C 8.265185 9.178112 9.229757 8.404182 7.432380 31 C 11.918687 12.809472 12.848665 12.035660 11.123534 32 H 4.659163 4.741324 4.938096 4.948022 4.800300 33 H 4.002666 5.102843 6.035950 6.007838 5.072520 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976112 4.902513 4.897512 3.942805 2.710085 37 H 7.397385 8.639112 9.318688 8.910528 7.740286 38 H 9.147806 10.312171 10.796610 10.225745 9.084220 39 H 11.221521 12.288292 12.611007 11.944487 10.882659 40 H 10.007773 10.769254 10.618265 9.710068 8.896032 41 H 7.578987 8.414854 8.354979 7.468215 6.546254 42 H 4.047065 4.994049 5.080932 4.178180 2.941278 43 H 4.386287 5.611889 6.095585 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800486 3.603184 2.553303 1.469206 0.000000 26 C 6.013712 4.724548 3.018584 2.505791 1.402002 27 C 7.213688 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213390 4.260744 2.791761 29 C 6.470849 5.549889 4.968607 3.755172 2.422225 30 C 5.104706 4.165474 3.793285 2.476326 1.402938 31 C 8.789197 7.742402 6.617697 5.690521 4.221561 32 H 6.510741 7.733024 9.800511 9.936066 11.271900 33 H 4.622916 5.257986 6.614576 7.217877 8.666199 34 H 3.902706 4.656420 6.332576 6.672194 8.049563 35 H 6.077916 7.198079 9.343185 9.096554 10.165063 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838677 3.488484 1.082305 2.238865 2.936778 38 H 6.192567 4.836535 2.714644 2.745042 2.168160 39 H 8.148256 6.872831 5.059929 4.653361 3.406648 40 H 6.957446 6.195827 5.915261 4.625243 3.407895 41 H 4.479322 3.779588 4.067185 2.667055 2.150912 42 H 2.683599 3.844381 6.017553 5.833357 7.025836 43 H 2.807434 3.484405 5.164185 5.366661 6.685888 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408201 13.654365 13.866628 12.866787 11.541264 33 H 9.510067 10.866219 11.430746 10.747986 9.376477 34 H 9.074769 10.360060 10.723320 9.879687 8.525949 35 H 11.443953 12.491034 12.393554 11.229009 10.059244 36 H 6.242344 7.315936 7.307140 6.222109 4.923271 37 H 2.882024 4.213714 5.257453 5.297925 4.309674 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194715 9.349936 9.488601 8.505621 7.222511 43 H 7.651127 8.912243 9.309134 8.541173 7.218697 31 32 33 34 35 31 C 0.000000 32 H 15.222869 0.000000 33 H 12.851212 4.165214 0.000000 34 H 12.113513 4.939441 3.522843 0.000000 35 H 13.616066 5.502502 6.990102 4.269261 0.000000 36 H 8.624485 6.675664 5.406545 4.531807 5.891787 37 H 6.588697 10.656710 7.236293 7.090048 10.282909 38 H 4.579055 12.411218 9.229424 8.998299 11.725298 39 H 2.671543 14.540997 11.581067 11.185402 13.476728 40 H 2.673430 13.209356 11.385288 10.387338 11.340336 41 H 4.595656 10.793695 8.953734 7.952938 9.163414 42 H 10.812333 4.593898 3.830999 4.508121 6.114610 43 H 10.685892 5.155808 2.775915 4.419640 7.172613 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592394 2.217536 0.000000 39 H 8.315433 4.660001 2.455866 0.000000 40 H 6.552657 6.323137 4.965330 4.308358 0.000000 41 H 4.121780 4.793389 4.305537 4.963725 2.482534 42 H 2.687681 6.989095 8.339869 10.265491 8.872209 43 H 3.385755 5.985337 7.572225 9.711998 9.104289 41 42 43 41 H 0.000000 42 H 6.522641 0.000000 43 H 6.748196 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400616 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567793441 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1120141884 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1932 1803. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1932 1803. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 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 -0.000000421 -0.000000144 -0.000000292 2 9 -0.000000064 0.000001195 -0.000000019 3 9 0.000000456 0.000000129 0.000000353 4 8 -0.000000356 0.000000108 -0.000000232 5 1 -0.000000331 0.000000350 -0.000000251 6 7 -0.000000296 0.000000191 -0.000000194 7 7 0.000000099 0.000000092 0.000000039 8 7 -0.000000084 -0.000000024 -0.000000061 9 7 0.000000059 -0.000000230 0.000000014 10 7 0.000000363 -0.000000813 0.000000232 11 6 -0.000000044 0.000000225 -0.000000005 12 6 -0.000000332 0.000000043 -0.000000252 13 6 -0.000000045 -0.000000153 -0.000000007 14 6 -0.000000089 0.000000179 -0.000000031 15 6 0.000000060 0.000000359 0.000000056 16 6 -0.000000034 0.000000741 0.000000007 17 6 0.000000059 0.000000921 0.000000078 18 6 0.000000305 0.000000863 0.000000248 19 6 0.000000485 0.000000798 0.000000370 20 6 0.000000367 0.000000324 0.000000269 21 6 0.000000034 -0.000000026 0.000000024 22 6 -0.000000107 -0.000000031 -0.000000088 23 6 -0.000000388 -0.000000253 -0.000000302 24 6 -0.000000148 -0.000000254 -0.000000079 25 6 -0.000000028 -0.000000412 -0.000000030 26 6 -0.000000180 -0.000000533 -0.000000184 27 6 -0.000000084 -0.000000676 -0.000000085 28 6 0.000000179 -0.000000610 0.000000095 29 6 0.000000333 -0.000000458 0.000000192 30 6 0.000000238 -0.000000402 0.000000144 31 6 0.000000250 -0.000000711 0.000000212 32 1 0.000000053 0.000000306 0.000000046 33 1 -0.000000497 0.000000025 -0.000000352 34 1 -0.000000271 0.000000688 -0.000000169 35 1 0.000000428 0.000001169 0.000000331 36 1 0.000000256 -0.000000036 0.000000179 37 1 -0.000000539 -0.000000324 -0.000000397 38 1 -0.000000387 -0.000000550 -0.000000288 39 1 -0.000000211 -0.000000745 -0.000000170 40 1 0.000000537 -0.000000464 0.000000368 41 1 0.000000358 -0.000000276 0.000000248 42 1 0.000000175 -0.000000238 0.000000105 43 1 -0.000000153 -0.000000342 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001195 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000017 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 26 62 DE= 3.18D-12 DEPred=-2.60D-12 R=-1.22D+00 Trust test=-1.22D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00036 0.00317 0.00551 0.00675 0.01095 Eigenvalues --- 0.01273 0.01446 0.01560 0.01580 0.01796 Eigenvalues --- 0.01825 0.01846 0.01894 0.02017 0.02063 Eigenvalues --- 0.02081 0.02108 0.02126 0.02130 0.02167 Eigenvalues --- 0.02168 0.02182 0.02196 0.02202 0.02235 Eigenvalues --- 0.02282 0.02341 0.02430 0.02453 0.02475 Eigenvalues --- 0.02592 0.03911 0.04645 0.05420 0.05514 Eigenvalues --- 0.05694 0.06530 0.06601 0.07314 0.07393 Eigenvalues --- 0.07823 0.08446 0.09176 0.11773 0.12802 Eigenvalues --- 0.15139 0.15591 0.15852 0.15883 0.15975 Eigenvalues --- 0.16001 0.16003 0.16006 0.16026 0.16089 Eigenvalues --- 0.16148 0.16624 0.18824 0.21219 0.22010 Eigenvalues --- 0.22927 0.23057 0.23420 0.23727 0.23888 Eigenvalues --- 0.24108 0.24556 0.24747 0.24944 0.24981 Eigenvalues --- 0.25084 0.25647 0.25896 0.26090 0.26595 Eigenvalues --- 0.27052 0.29674 0.32592 0.33960 0.34370 Eigenvalues --- 0.34564 0.34913 0.35036 0.35288 0.35296 Eigenvalues --- 0.35312 0.35387 0.35421 0.35595 0.35767 Eigenvalues --- 0.35909 0.36095 0.36418 0.37417 0.40059 Eigenvalues --- 0.40955 0.41383 0.41465 0.41843 0.42357 Eigenvalues --- 0.43673 0.43746 0.44709 0.44879 0.45443 Eigenvalues --- 0.45861 0.46395 0.46609 0.47004 0.48345 Eigenvalues --- 0.48702 0.51426 0.52216 0.52497 0.53072 Eigenvalues --- 0.53678 0.54087 0.55207 0.56497 0.57404 Eigenvalues --- 0.59968 0.67334 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.97144350D-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= 3.63557850D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 0.00000 0.00000 3.35888 R2 3.18198 -0.00000 0.00000 0.00000 0.00000 3.18198 R3 2.55214 0.00000 0.00000 0.00000 0.00000 2.55214 R4 2.60019 -0.00000 0.00000 0.00000 0.00000 2.60019 R5 1.82756 -0.00000 0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 0.00000 0.00000 0.00000 0.00000 2.66598 R7 2.56889 0.00000 0.00000 0.00000 0.00000 2.56889 R8 2.49557 -0.00000 0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R12 2.71905 0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 -0.00000 0.00000 0.00000 0.00000 2.53761 R14 2.52656 -0.00000 0.00000 -0.00000 -0.00000 2.52656 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 0.00000 0.00000 0.00000 0.00000 2.92914 R19 2.05534 -0.00000 0.00000 0.00000 0.00000 2.05534 R20 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R21 2.94844 -0.00000 0.00000 -0.00000 -0.00000 2.94844 R22 2.79021 -0.00000 0.00000 0.00000 0.00000 2.79021 R23 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 -0.00000 0.00000 0.00000 0.00000 2.62394 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64146 -0.00000 0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R29 2.06107 0.00000 0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 0.00000 0.00000 0.00000 0.00000 2.58858 R31 2.60970 -0.00000 0.00000 -0.00000 -0.00000 2.60970 R32 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65719 0.00000 0.00000 0.00000 0.00000 2.65719 R34 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R35 2.77640 -0.00000 0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R40 2.64900 0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R42 2.65066 0.00000 0.00000 0.00000 0.00000 2.65066 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R45 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R46 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90292 -0.00000 0.00000 -0.00000 -0.00000 1.90292 A3 1.78723 -0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78475 -0.00000 0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 -0.00000 0.00000 0.00000 0.00000 1.91695 A6 2.11052 0.00000 0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 -0.00000 0.00000 0.00000 0.00000 2.24793 A8 1.95546 0.00000 0.00000 -0.00000 -0.00000 1.95546 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A11 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A12 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 0.00000 0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A16 1.88106 -0.00000 0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 0.00000 0.00000 0.00000 1.91698 A18 1.92903 0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A20 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A21 1.82799 -0.00000 0.00000 -0.00000 -0.00000 1.82799 A22 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A23 1.95948 0.00000 0.00000 -0.00000 -0.00000 1.95947 A24 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A25 1.93866 -0.00000 0.00000 -0.00000 -0.00000 1.93866 A26 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A27 2.08503 0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12782 -0.00000 0.00000 0.00000 0.00000 2.12782 A29 2.06565 0.00000 0.00000 -0.00000 -0.00000 2.06565 A30 2.07210 0.00000 0.00000 -0.00000 -0.00000 2.07210 A31 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A32 2.07548 -0.00000 0.00000 0.00000 0.00000 2.07549 A33 2.06526 0.00000 0.00000 -0.00000 -0.00000 2.06526 A34 2.09052 0.00000 0.00000 -0.00000 -0.00000 2.09052 A35 2.12661 -0.00000 0.00000 0.00000 0.00000 2.12661 A36 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A37 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 A38 2.14283 -0.00000 0.00000 -0.00000 -0.00000 2.14283 A39 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 A41 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A42 2.14477 0.00000 0.00000 0.00000 0.00000 2.14477 A43 2.22103 0.00000 0.00000 -0.00000 -0.00000 2.22103 A44 2.04748 -0.00000 0.00000 0.00000 0.00000 2.04748 A45 2.01464 -0.00000 0.00000 0.00000 0.00000 2.01464 A46 1.96832 -0.00000 0.00000 0.00000 0.00000 1.96832 A47 2.19500 0.00000 0.00000 -0.00000 -0.00000 2.19500 A48 2.11840 0.00000 0.00000 -0.00000 -0.00000 2.11840 A49 1.95202 0.00000 0.00000 -0.00000 -0.00000 1.95202 A50 2.10121 -0.00000 0.00000 0.00000 0.00000 2.10121 A51 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 A52 1.99806 -0.00000 0.00000 0.00000 0.00000 1.99806 A53 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A54 2.18572 0.00000 0.00000 -0.00000 -0.00000 2.18572 A55 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A56 2.07883 -0.00000 0.00000 0.00000 0.00000 2.07883 A57 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A58 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A59 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A60 2.07083 -0.00000 0.00000 0.00000 0.00000 2.07083 A61 2.08767 -0.00000 0.00000 -0.00000 -0.00000 2.08767 A62 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A63 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A64 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A65 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A66 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A67 2.08673 -0.00000 0.00000 -0.00000 -0.00000 2.08673 A68 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A69 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A70 2.10482 0.00000 0.00000 -0.00000 -0.00000 2.10482 A71 2.07936 -0.00000 0.00000 0.00000 0.00000 2.07936 A72 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 D1 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D2 3.07558 -0.00000 0.00000 -0.00000 -0.00000 3.07558 D3 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D4 3.13060 0.00000 0.00000 -0.00000 -0.00000 3.13060 D5 -2.88269 -0.00000 0.00000 -0.00000 -0.00000 -2.88270 D6 -0.81807 -0.00000 0.00000 -0.00001 -0.00001 -0.81807 D7 1.29506 0.00000 0.00000 -0.00000 -0.00000 1.29505 D8 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D9 3.13563 -0.00000 0.00000 -0.00000 -0.00000 3.13563 D10 -0.01073 -0.00000 0.00000 0.00000 0.00000 -0.01073 D11 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D12 -0.01168 -0.00000 0.00000 0.00000 0.00000 -0.01168 D13 -3.03076 -0.00000 0.00000 -0.00000 -0.00000 -3.03076 D14 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12731 0.00000 0.00000 0.00000 0.00000 -3.12731 D16 0.01486 0.00000 0.00000 -0.00000 -0.00000 0.01486 D17 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D18 3.02153 0.00000 0.00000 0.00000 0.00000 3.02153 D19 -0.11977 0.00000 0.00000 0.00000 0.00000 -0.11977 D20 1.75482 0.00000 0.00000 0.00000 0.00000 1.75482 D21 -0.35507 -0.00000 0.00000 0.00000 0.00000 -0.35506 D22 -2.44382 0.00000 0.00000 0.00000 0.00000 -2.44382 D23 -1.23872 0.00000 0.00000 0.00000 0.00000 -1.23872 D24 2.93458 -0.00000 0.00000 0.00000 0.00000 2.93458 D25 0.84582 0.00000 0.00000 0.00000 0.00000 0.84582 D26 0.01281 0.00000 0.00000 0.00000 0.00000 0.01281 D27 -3.07380 0.00000 0.00000 0.00000 0.00000 -3.07380 D28 -0.01189 -0.00000 0.00000 -0.00000 -0.00000 -0.01189 D29 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D30 1.20705 -0.00000 0.00000 -0.00000 -0.00000 1.20705 D31 -0.89110 -0.00000 0.00000 0.00000 0.00000 -0.89110 D32 -2.95694 -0.00000 0.00000 -0.00000 -0.00000 -2.95694 D33 -2.99504 0.00000 0.00000 -0.00000 -0.00000 -2.99504 D34 1.19000 -0.00000 0.00000 -0.00000 -0.00000 1.19000 D35 -0.87584 -0.00000 0.00000 -0.00000 -0.00000 -0.87585 D36 -0.89370 0.00000 0.00000 -0.00000 -0.00000 -0.89370 D37 -2.99185 -0.00000 0.00000 -0.00000 -0.00000 -2.99185 D38 1.22549 -0.00000 0.00000 -0.00000 -0.00000 1.22549 D39 -0.08501 -0.00000 0.00000 -0.00000 -0.00000 -0.08501 D40 -3.12102 0.00000 0.00000 -0.00000 -0.00000 -3.12102 D41 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 D42 -1.10341 -0.00000 0.00000 -0.00000 -0.00000 -1.10342 D43 -2.24579 -0.00000 0.00000 -0.00000 -0.00000 -2.24580 D44 1.00139 -0.00000 0.00000 -0.00000 -0.00000 1.00138 D45 0.14491 0.00000 0.00000 0.00001 0.00001 0.14492 D46 -3.00558 -0.00000 0.00000 0.00000 0.00000 -3.00558 D47 -1.89534 0.00000 0.00000 0.00001 0.00001 -1.89533 D48 1.23735 0.00000 0.00000 0.00001 0.00001 1.23735 D49 2.30363 0.00000 0.00000 0.00001 0.00001 2.30364 D50 -0.84687 0.00000 0.00000 0.00001 0.00001 -0.84686 D51 -3.06592 0.00000 0.00000 0.00000 0.00000 -3.06592 D52 0.01342 0.00000 0.00000 0.00000 0.00000 0.01342 D53 -0.02616 0.00000 0.00000 -0.00000 -0.00000 -0.02616 D54 3.05318 -0.00000 0.00000 0.00000 0.00000 3.05318 D55 0.01758 -0.00000 0.00000 -0.00000 -0.00000 0.01758 D56 3.10871 -0.00000 0.00000 -0.00000 -0.00000 3.10871 D57 -3.01955 -0.00000 0.00000 -0.00000 -0.00000 -3.01955 D58 0.07157 -0.00000 0.00000 -0.00000 -0.00000 0.07157 D59 3.13625 -0.00000 0.00000 -0.00000 -0.00000 3.13624 D60 -0.04811 -0.00000 0.00000 0.00000 0.00000 -0.04810 D61 0.05479 -0.00000 0.00000 -0.00000 -0.00000 0.05479 D62 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D63 -3.10513 0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.07873 0.00000 0.00000 -0.00000 -0.00000 0.07872 D65 0.07982 -0.00000 0.00000 -0.00000 -0.00000 0.07982 D66 -3.01950 -0.00000 0.00000 -0.00000 -0.00000 -3.01951 D67 -0.03502 0.00000 0.00000 0.00000 0.00000 -0.03502 D68 3.06224 0.00000 0.00000 0.00000 0.00000 3.06224 D69 3.04960 0.00000 0.00000 0.00000 0.00000 3.04961 D70 -0.04037 -0.00000 0.00000 0.00000 0.00000 -0.04037 D71 0.06220 -0.00000 0.00000 -0.00000 -0.00000 0.06220 D72 3.14131 -0.00000 0.00000 -0.00001 -0.00001 3.14131 D73 -3.07063 0.00000 0.00000 0.00000 0.00000 -3.07063 D74 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D75 0.00556 0.00000 0.00000 0.00000 0.00000 0.00557 D76 3.13509 0.00000 0.00000 -0.00000 -0.00000 3.13509 D77 -3.12244 -0.00000 0.00000 0.00000 0.00000 -3.12243 D78 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D79 -3.01344 0.00000 0.00000 0.00004 0.00004 -3.01339 D80 0.12552 0.00000 0.00000 0.00004 0.00004 0.12556 D81 0.14088 0.00000 0.00000 0.00004 0.00004 0.14092 D82 -3.00335 -0.00000 0.00000 0.00004 0.00004 -3.00331 D83 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D84 0.01126 -0.00000 0.00000 0.00000 0.00000 0.01126 D85 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D86 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12768 D87 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D88 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D89 -0.00331 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D90 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D91 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.13002 -0.00000 0.00000 -0.00000 -0.00000 3.13001 D94 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D95 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D98 -0.00278 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D101 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D102 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 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=-2.671950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180804 5.337590 7.760667 2 9 0 -0.065323 7.398028 1.234107 3 9 0 2.941078 10.139646 4.857084 4 8 0 2.665800 5.910225 5.075258 5 1 0 1.717737 5.731096 5.009069 6 7 0 4.865926 6.190697 1.581535 7 7 0 4.824229 8.209441 2.603035 8 7 0 4.673125 7.214986 3.505717 9 7 0 1.849995 7.718109 8.777659 10 7 0 -0.031873 9.146386 15.999504 11 6 0 4.939204 7.543434 1.468848 12 6 0 4.689469 6.023389 2.879551 13 6 0 4.375552 7.505595 4.883146 14 6 0 2.865270 7.303769 5.167618 15 6 0 2.033319 8.086904 4.105111 16 6 0 1.298531 7.379792 3.150192 17 6 0 0.637462 8.089869 2.156820 18 6 0 0.641876 9.487223 2.121816 19 6 0 1.402813 10.181018 3.048610 20 6 0 2.095283 9.476732 3.997752 21 6 0 2.499598 7.834536 6.496028 22 6 0 2.164466 7.109591 7.622652 23 6 0 1.772716 5.494185 9.386777 24 6 0 1.638385 6.841804 9.765017 25 6 0 1.282458 7.313120 11.110284 26 6 0 1.203331 6.432866 12.198633 27 6 0 0.864387 6.900228 13.459534 28 6 0 0.600946 8.264503 13.644912 29 6 0 0.679904 9.154695 12.563798 30 6 0 1.019183 8.676846 11.308196 31 6 0 0.252002 8.750665 14.943455 32 1 0 5.089539 8.052570 0.526570 33 1 0 4.570667 5.088822 3.406844 34 1 0 1.273423 6.296788 3.125129 35 1 0 0.009686 9.985089 1.385589 36 1 0 2.496897 8.912404 6.617829 37 1 0 1.634129 4.615688 10.003559 38 1 0 1.414653 5.375968 12.075108 39 1 0 0.805699 6.217452 14.300497 40 1 0 0.474611 10.209436 12.714181 41 1 0 1.082852 9.354939 10.464102 42 1 0 4.665402 8.536157 5.075212 43 1 0 4.939790 6.833720 5.533997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203226 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243982 0.000000 5 H 2.817901 4.495364 4.577660 0.967104 0.000000 6 N 6.791123 5.088769 5.479823 4.138276 4.676571 7 N 6.468106 5.141992 3.514639 4.007132 4.645588 8 N 5.276446 5.258004 3.657843 2.862729 3.632673 9 N 2.609709 7.789485 4.735527 4.200209 4.262392 10 N 9.342447 14.868585 11.574910 11.708515 11.641092 11 C 7.215365 5.012139 4.713063 4.565297 5.118162 12 C 5.530734 5.215857 4.889896 2.988173 3.667625 13 C 4.218683 5.748776 2.999437 2.346352 3.198231 14 C 3.325395 4.906095 2.853835 1.410775 1.953271 15 C 4.576414 3.622363 2.367116 2.465593 2.542944 16 C 5.119128 2.351980 3.637064 2.781175 2.519793 17 C 6.431177 1.350537 4.098739 4.169207 3.855662 18 C 7.168291 2.377582 3.632310 5.061028 4.858209 19 C 6.802025 3.632200 2.374564 4.893068 4.872821 20 C 5.594582 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870023 2.862617 2.397746 2.691990 22 C 1.777442 6.772641 4.175252 2.859901 2.988416 23 C 1.683833 8.571408 6.592685 4.422656 4.384459 24 C 2.564040 8.717134 6.054798 4.890528 4.884569 25 C 3.991200 9.968078 7.059942 6.348487 6.317997 26 C 4.674465 11.079794 8.405850 7.290709 7.242025 27 C 6.054079 12.270828 9.423832 8.632570 8.573531 28 C 6.759225 12.458843 9.285381 9.123882 9.068802 29 C 6.316095 11.489261 8.091753 8.399321 8.358950 30 C 5.008489 10.212678 6.888418 7.015344 6.988878 31 C 8.183019 13.779569 10.530682 10.548735 10.486095 32 H 8.256150 5.244200 5.265465 5.581641 6.070509 33 H 4.972837 5.616549 5.501780 2.662110 3.334494 34 H 4.819918 2.565333 4.533023 2.427169 2.016594 35 H 8.182580 2.592578 4.546232 6.105171 5.843244 36 H 3.766336 6.151647 2.191721 3.379516 3.649098 37 H 2.418794 9.355898 7.662143 5.198877 5.118208 38 H 4.382107 11.126830 8.781940 7.130827 7.081446 39 H 6.740509 13.148498 10.446124 9.415912 9.348743 40 H 7.154249 11.831637 8.235430 9.035356 8.998313 41 H 4.965195 9.504768 5.958810 6.588734 6.579719 42 H 4.859601 6.199128 2.364751 3.300596 4.069578 43 H 3.848177 6.622587 3.922015 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950663 6.871205 6.001381 0.000000 10 N 15.511363 14.280231 13.489331 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440888 12 C 1.320596 2.207588 1.346200 6.761832 14.289065 13 C 3.587487 2.428089 1.438859 4.646594 12.070254 14 C 4.254592 3.351843 2.457263 3.772911 11.363029 15 C 4.241191 3.171817 2.843956 4.690664 12.118751 16 C 4.074425 3.663093 3.397270 5.664535 13.038239 17 C 4.670944 4.212176 4.344136 6.741213 13.899070 18 C 5.385313 4.399589 4.830032 6.992107 13.898213 19 C 5.483441 3.973883 4.438607 6.252032 13.071131 20 C 4.930780 3.316385 3.464515 5.099063 12.193276 21 C 5.696838 4.549710 3.748336 2.375159 9.921963 22 C 6.681120 5.786240 4.822203 1.342843 8.896296 23 C 8.424660 7.918555 6.779410 2.307127 7.766806 24 C 8.821018 7.957011 6.966186 1.336998 6.853444 25 C 10.241979 9.258554 8.326806 2.434595 5.384497 26 C 11.233700 10.408776 9.392442 3.711210 4.830688 27 C 12.553988 11.630045 10.662271 4.853895 3.507130 28 C 12.962091 11.822107 10.976676 5.054584 2.592737 29 C 12.120980 10.829854 10.087473 4.215179 3.508672 30 C 10.751107 9.511922 8.738821 2.830731 4.830483 31 C 14.366024 13.171338 12.358256 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335146 33 H 2.152455 3.232440 2.130927 6.569693 14.007938 34 H 3.911524 4.066823 3.542020 5.856935 13.250417 35 H 6.165945 5.273986 5.823750 7.947870 14.638021 36 H 6.195502 4.693527 4.159619 2.551409 9.719324 37 H 9.157274 8.823807 7.629797 3.342820 7.697672 38 H 11.076559 10.458200 9.350620 4.067962 5.631108 39 H 13.351336 12.527859 11.509967 5.817583 3.488095 40 H 12.624172 11.187244 10.554149 4.857427 3.489979 41 H 10.159925 8.781028 8.117178 2.472208 5.650379 42 H 4.212740 2.498726 2.051553 4.722693 11.907012 43 H 4.005109 3.239831 2.080960 4.566214 11.814935 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579836 2.535609 1.560245 0.000000 16 C 4.013502 3.662177 3.533697 2.555476 1.397065 17 C 4.390544 4.605588 4.663427 3.827008 2.396720 18 C 4.761483 5.381015 5.048974 4.357506 2.798297 19 C 4.685996 5.302506 4.400067 3.861028 2.428795 20 C 4.268592 4.461587 3.141486 2.585195 1.395345 21 C 5.595441 4.599424 2.495756 1.476517 2.448998 22 C 6.764370 5.482015 3.542685 2.560473 3.653141 23 C 8.770386 7.150630 5.577026 4.719065 5.889491 24 C 8.956233 7.575525 5.636078 4.780663 5.808682 25 C 10.314171 9.000895 6.955683 6.149850 7.087664 26 C 11.415708 9.958219 8.045500 7.277065 8.302398 27 C 12.680472 11.284332 9.287043 8.539452 9.501570 28 C 12.945924 11.731651 9.570378 8.826929 9.648370 29 C 11.993152 10.939211 8.681576 7.931281 8.632572 30 C 10.651945 9.568380 7.342909 6.557443 7.298009 31 C 14.317552 13.140279 10.943659 10.222018 11.003789 32 H 1.081531 3.132754 4.448451 5.200712 4.706125 33 H 3.149090 1.079615 2.838720 3.303741 3.989262 34 H 4.211335 3.435757 3.764976 2.778444 2.177688 35 H 5.501705 6.310892 6.118953 5.444959 3.885099 36 H 5.860967 5.208503 2.918489 2.196932 2.685164 37 H 9.609189 7.878339 6.487341 5.668140 6.855683 38 H 11.384775 9.782732 8.063904 7.316701 8.441136 39 H 13.546044 12.064799 10.153309 9.425041 10.437807 40 H 12.389417 11.489472 9.157140 8.432600 9.002822 41 H 9.953271 9.035062 6.738622 5.952903 6.553478 42 H 3.750510 3.336992 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397984 2.727208 2.373107 1.369819 0.000000 21 C 3.583849 4.728792 5.031524 4.312031 3.016897 22 C 4.563524 5.759168 6.183091 5.561982 4.329902 23 C 6.532638 7.765221 8.366768 7.891489 6.708676 24 C 6.645363 7.774585 8.149220 7.504397 6.357118 25 C 7.960387 9.010210 9.269823 8.557448 7.478637 26 C 9.098352 10.193325 10.544504 9.889962 8.792903 27 C 10.329617 11.367413 11.631246 10.928899 9.883258 28 C 10.555022 11.489478 11.587858 10.798039 9.837187 29 C 9.599425 10.461398 10.447344 9.597642 8.688161 30 C 8.265193 9.178123 9.229769 8.404193 7.432388 31 C 11.918706 12.809499 12.848694 12.035681 11.123546 32 H 4.659159 4.741318 4.938091 4.948022 4.800303 33 H 4.002660 5.102837 6.035945 6.007836 5.072520 34 H 1.083585 2.134762 3.403582 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897515 3.942807 2.710086 37 H 7.397401 8.639131 9.318707 8.910540 7.740293 38 H 9.147837 10.312212 10.796648 10.225767 9.084228 39 H 11.221552 12.288334 12.611047 11.944512 10.882670 40 H 10.007778 10.769260 10.618275 9.710079 8.896042 41 H 7.578985 8.414851 8.354980 7.468220 6.546261 42 H 4.047061 4.994045 5.080929 4.178179 2.941278 43 H 4.386284 5.611886 6.095582 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423869 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013708 4.724546 3.018584 2.505791 1.402002 27 C 7.213685 5.983579 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213388 4.260744 2.791761 29 C 6.470852 5.549891 4.968604 3.755172 2.422225 30 C 5.104710 4.165476 3.793283 2.476326 1.402937 31 C 8.789197 7.742402 6.617696 5.690520 4.221561 32 H 6.510742 7.733023 9.800506 9.936062 11.271897 33 H 4.622914 5.257980 6.614564 7.217867 8.666188 34 H 3.902709 4.656428 6.332591 6.672208 8.049578 35 H 6.077921 7.198092 9.343206 9.096577 10.165090 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838677 3.488485 1.082305 2.238865 2.936776 38 H 6.192559 4.836530 2.714646 2.745041 2.168160 39 H 8.148251 6.872829 5.059929 4.653360 3.406648 40 H 6.957452 6.195830 5.915258 4.625243 3.407895 41 H 4.479331 3.779592 4.067181 2.667055 2.150912 42 H 2.683598 3.844376 6.017542 5.833347 7.025825 43 H 2.807432 3.484395 5.164167 5.366644 6.685871 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421206 2.794386 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408187 13.654353 13.866625 12.866795 11.541272 33 H 9.510045 10.866199 11.430734 10.747984 9.376477 34 H 9.074795 10.360086 10.723338 9.879695 8.525954 35 H 11.443993 12.491077 12.393587 11.229029 10.059259 36 H 6.242339 7.315932 7.307141 6.222115 4.923278 37 H 2.882026 4.213714 5.257449 5.297920 4.309669 38 H 1.084873 2.131383 3.386744 3.880393 3.411795 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880632 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194686 9.349910 9.488591 8.505627 7.222519 43 H 7.651089 8.912208 9.309116 8.541173 7.218700 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851201 4.165214 0.000000 34 H 12.113531 4.939435 3.522834 0.000000 35 H 13.616102 5.502494 6.990097 4.269262 0.000000 36 H 8.624486 6.675667 5.406545 4.531808 5.891791 37 H 6.588693 10.656704 7.236281 7.090064 10.282932 38 H 4.579055 12.411193 9.229392 8.998332 11.725346 39 H 2.671542 14.540977 11.581040 11.185434 13.476779 40 H 2.673430 13.209371 11.385293 10.387340 11.340347 41 H 4.595657 10.793713 8.953743 7.952933 9.163415 42 H 10.812323 4.593898 3.830999 4.508117 6.114607 43 H 10.685875 5.155807 2.775915 4.419637 7.172610 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592384 2.217546 0.000000 39 H 8.315426 4.660003 2.455867 0.000000 40 H 6.552667 6.323130 4.965330 4.308358 0.000000 41 H 4.121793 4.793382 4.305536 4.963725 2.482534 42 H 2.687683 6.989084 8.339826 10.265456 8.872228 43 H 3.385755 5.985319 7.572170 9.711952 9.104302 41 42 43 41 H 0.000000 42 H 6.522668 0.000000 43 H 6.748218 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400625 0.0577814 0.0549541 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566471569 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1118819752 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000045 0.000025 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2605 2478. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2551 369. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 5 cycles NFock= 5 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 -0.000000426 -0.000000112 -0.000000298 2 9 -0.000000070 0.000001199 -0.000000006 3 9 0.000000443 0.000000074 0.000000268 4 8 -0.000000328 0.000000143 -0.000000218 5 1 -0.000000388 0.000000341 -0.000000245 6 7 -0.000000264 0.000000220 -0.000000239 7 7 0.000000081 0.000000065 0.000000070 8 7 -0.000000082 -0.000000035 -0.000000075 9 7 0.000000037 -0.000000190 -0.000000058 10 7 0.000000360 -0.000000817 0.000000209 11 6 -0.000000058 0.000000196 -0.000000020 12 6 -0.000000349 0.000000097 -0.000000205 13 6 -0.000000051 -0.000000157 -0.000000009 14 6 -0.000000066 0.000000168 -0.000000021 15 6 0.000000084 0.000000359 0.000000061 16 6 -0.000000034 0.000000683 -0.000000007 17 6 0.000000046 0.000000918 0.000000042 18 6 0.000000351 0.000000915 0.000000249 19 6 0.000000465 0.000000718 0.000000353 20 6 0.000000387 0.000000459 0.000000368 21 6 0.000000062 -0.000000041 -0.000000016 22 6 -0.000000072 -0.000000080 -0.000000020 23 6 -0.000000378 -0.000000268 -0.000000325 24 6 -0.000000107 -0.000000319 -0.000000002 25 6 -0.000000031 -0.000000370 -0.000000052 26 6 -0.000000183 -0.000000521 -0.000000139 27 6 -0.000000101 -0.000000621 -0.000000089 28 6 0.000000183 -0.000000630 0.000000084 29 6 0.000000347 -0.000000492 0.000000234 30 6 0.000000233 -0.000000386 0.000000153 31 6 0.000000263 -0.000000718 0.000000192 32 1 0.000000047 0.000000302 0.000000041 33 1 -0.000000504 0.000000010 -0.000000351 34 1 -0.000000282 0.000000682 -0.000000179 35 1 0.000000406 0.000001172 0.000000342 36 1 0.000000241 -0.000000028 0.000000176 37 1 -0.000000558 -0.000000316 -0.000000408 38 1 -0.000000411 -0.000000580 -0.000000298 39 1 -0.000000225 -0.000000747 -0.000000181 40 1 0.000000532 -0.000000460 0.000000366 41 1 0.000000360 -0.000000273 0.000000249 42 1 0.000000178 -0.000000222 0.000000120 43 1 -0.000000139 -0.000000339 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000015 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 26 63 DE= -5.55D-11 DEPred=-2.67D-12 R= 2.08D+01 Trust test= 2.08D+01 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00034 0.00324 0.00551 0.00664 0.01096 Eigenvalues --- 0.01273 0.01450 0.01568 0.01586 0.01796 Eigenvalues --- 0.01831 0.01861 0.01886 0.02020 0.02063 Eigenvalues --- 0.02079 0.02107 0.02125 0.02131 0.02167 Eigenvalues --- 0.02168 0.02184 0.02196 0.02202 0.02241 Eigenvalues --- 0.02286 0.02339 0.02431 0.02454 0.02475 Eigenvalues --- 0.02593 0.03913 0.04643 0.05422 0.05524 Eigenvalues --- 0.05693 0.06531 0.06611 0.07318 0.07417 Eigenvalues --- 0.07833 0.08446 0.09181 0.11756 0.12804 Eigenvalues --- 0.15157 0.15601 0.15855 0.15889 0.15975 Eigenvalues --- 0.16002 0.16002 0.16006 0.16029 0.16092 Eigenvalues --- 0.16148 0.16661 0.18894 0.21211 0.22010 Eigenvalues --- 0.22940 0.23075 0.23417 0.23732 0.23879 Eigenvalues --- 0.24107 0.24573 0.24750 0.24947 0.24981 Eigenvalues --- 0.25089 0.25654 0.25897 0.26087 0.26607 Eigenvalues --- 0.27066 0.29674 0.32587 0.33973 0.34371 Eigenvalues --- 0.34574 0.34914 0.35041 0.35288 0.35296 Eigenvalues --- 0.35313 0.35387 0.35425 0.35598 0.35766 Eigenvalues --- 0.35912 0.36103 0.36428 0.37461 0.40138 Eigenvalues --- 0.40973 0.41362 0.41470 0.41859 0.42357 Eigenvalues --- 0.43625 0.43762 0.44715 0.44888 0.45441 Eigenvalues --- 0.45857 0.46391 0.46610 0.47010 0.48340 Eigenvalues --- 0.48707 0.51436 0.52221 0.52484 0.53073 Eigenvalues --- 0.53699 0.54128 0.55217 0.56494 0.57411 Eigenvalues --- 0.59972 0.67406 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=-4.00312854D-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= 3.38396733D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 -0.00000 0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 0.00000 0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 0.00000 0.00000 0.00000 0.00000 2.66598 R7 2.56889 -0.00000 0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 0.00000 0.00000 0.00000 0.00000 2.49557 R9 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R11 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53760 R14 2.52656 0.00000 0.00000 0.00000 0.00000 2.52656 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92914 -0.00000 0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R21 2.94844 -0.00000 0.00000 0.00000 0.00000 2.94844 R22 2.79021 -0.00000 0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R24 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62394 0.00000 0.00000 0.00000 0.00000 2.62394 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64146 0.00000 0.00000 0.00000 0.00000 2.64146 R28 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R29 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R30 2.58858 0.00000 0.00000 0.00000 0.00000 2.58858 R31 2.60970 -0.00000 0.00000 0.00000 0.00000 2.60970 R32 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65719 0.00000 0.00000 0.00000 0.00000 2.65719 R34 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 -0.00000 0.00000 0.00000 0.00000 2.77640 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65117 -0.00000 0.00000 0.00000 0.00000 2.65117 R38 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R39 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R42 2.65066 -0.00000 0.00000 -0.00000 -0.00000 2.65066 R43 2.70193 0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 0.00000 0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.90292 -0.00000 0.00000 0.00000 0.00000 1.90292 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 0.00000 0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 -0.00000 0.00000 0.00000 0.00000 1.91695 A6 2.11052 -0.00000 0.00000 0.00000 0.00000 2.11052 A7 2.24793 0.00000 0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 0.00000 0.00000 0.00000 0.00000 1.95546 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A12 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A13 2.21985 -0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 -0.00000 0.00000 0.00000 0.00000 2.13853 A15 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 0.00000 0.00000 0.00000 0.00000 1.88106 A17 1.91698 0.00000 0.00000 -0.00000 -0.00000 1.91698 A18 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A20 1.91761 -0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 0.00000 0.00000 -0.00000 -0.00000 1.82799 A22 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A23 1.95947 -0.00000 0.00000 0.00000 0.00000 1.95948 A24 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A25 1.93866 0.00000 0.00000 0.00000 0.00000 1.93866 A26 1.87569 0.00000 0.00000 -0.00000 -0.00000 1.87569 A27 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A28 2.12782 -0.00000 0.00000 -0.00000 -0.00000 2.12782 A29 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 A30 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 A31 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A32 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07548 A33 2.06526 0.00000 0.00000 0.00000 0.00000 2.06526 A34 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A35 2.12661 -0.00000 0.00000 -0.00000 -0.00000 2.12661 A36 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A37 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 A38 2.14283 -0.00000 0.00000 -0.00000 -0.00000 2.14283 A39 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 A41 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A42 2.14477 -0.00000 0.00000 -0.00000 -0.00000 2.14477 A43 2.22103 -0.00000 0.00000 0.00000 0.00000 2.22103 A44 2.04748 0.00000 0.00000 -0.00000 -0.00000 2.04748 A45 2.01464 0.00000 0.00000 -0.00000 -0.00000 2.01464 A46 1.96832 0.00000 0.00000 -0.00000 -0.00000 1.96832 A47 2.19500 -0.00000 0.00000 -0.00000 -0.00000 2.19500 A48 2.11840 0.00000 0.00000 0.00000 0.00000 2.11840 A49 1.95202 0.00000 0.00000 0.00000 0.00000 1.95202 A50 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A51 2.22988 -0.00000 0.00000 0.00000 0.00000 2.22988 A52 1.99806 -0.00000 0.00000 -0.00000 -0.00000 1.99806 A53 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A54 2.18572 0.00000 0.00000 0.00000 0.00000 2.18572 A55 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A56 2.07883 0.00000 0.00000 -0.00000 -0.00000 2.07883 A57 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A58 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A59 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A60 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 A61 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 A62 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A63 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A64 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A65 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A66 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A67 2.08673 0.00000 0.00000 0.00000 0.00000 2.08673 A68 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A69 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A70 2.10482 -0.00000 0.00000 0.00000 0.00000 2.10482 A71 2.07936 0.00000 0.00000 -0.00000 -0.00000 2.07936 A72 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D2 3.07558 0.00000 0.00000 0.00000 0.00000 3.07558 D3 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D4 3.13060 -0.00000 0.00000 0.00001 0.00001 3.13061 D5 -2.88270 -0.00000 0.00000 0.00000 0.00000 -2.88269 D6 -0.81807 -0.00000 0.00000 0.00001 0.00001 -0.81806 D7 1.29505 -0.00000 0.00000 0.00000 0.00000 1.29506 D8 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D9 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D10 -0.01073 -0.00000 0.00000 -0.00000 -0.00000 -0.01073 D11 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D12 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01169 D13 -3.03076 -0.00000 0.00000 -0.00000 -0.00000 -3.03076 D14 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12731 0.00000 0.00000 0.00000 0.00000 -3.12731 D16 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D17 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D18 3.02153 0.00000 0.00000 0.00000 0.00000 3.02153 D19 -0.11977 -0.00000 0.00000 -0.00000 -0.00000 -0.11977 D20 1.75482 -0.00000 0.00000 -0.00000 -0.00000 1.75482 D21 -0.35506 -0.00000 0.00000 -0.00000 -0.00000 -0.35507 D22 -2.44382 -0.00000 0.00000 -0.00000 -0.00000 -2.44382 D23 -1.23872 -0.00000 0.00000 -0.00000 -0.00000 -1.23873 D24 2.93458 -0.00000 0.00000 -0.00000 -0.00000 2.93458 D25 0.84582 0.00000 0.00000 -0.00000 -0.00000 0.84582 D26 0.01281 -0.00000 0.00000 -0.00000 -0.00000 0.01281 D27 -3.07380 -0.00000 0.00000 -0.00001 -0.00001 -3.07380 D28 -0.01189 0.00000 0.00000 0.00000 0.00000 -0.01189 D29 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D30 1.20705 0.00000 0.00000 -0.00000 -0.00000 1.20705 D31 -0.89110 0.00000 0.00000 -0.00000 -0.00000 -0.89110 D32 -2.95694 0.00000 0.00000 0.00000 0.00000 -2.95694 D33 -2.99504 0.00000 0.00000 -0.00000 -0.00000 -2.99504 D34 1.19000 0.00000 0.00000 -0.00000 -0.00000 1.19000 D35 -0.87585 -0.00000 0.00000 0.00000 0.00000 -0.87585 D36 -0.89370 0.00000 0.00000 -0.00000 -0.00000 -0.89370 D37 -2.99185 0.00000 0.00000 -0.00000 -0.00000 -2.99185 D38 1.22549 -0.00000 0.00000 0.00000 0.00000 1.22549 D39 -0.08501 -0.00000 0.00000 0.00000 0.00000 -0.08501 D40 -3.12102 -0.00000 0.00000 0.00000 0.00000 -3.12102 D41 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 D42 -1.10342 0.00000 0.00000 0.00000 0.00000 -1.10342 D43 -2.24580 0.00000 0.00000 0.00000 0.00000 -2.24580 D44 1.00138 0.00000 0.00000 0.00000 0.00000 1.00138 D45 0.14492 -0.00000 0.00000 -0.00001 -0.00001 0.14491 D46 -3.00558 0.00000 0.00000 -0.00001 -0.00001 -3.00558 D47 -1.89533 -0.00000 0.00000 -0.00001 -0.00001 -1.89534 D48 1.23735 -0.00000 0.00000 -0.00001 -0.00001 1.23735 D49 2.30364 -0.00000 0.00000 -0.00001 -0.00001 2.30363 D50 -0.84686 -0.00000 0.00000 -0.00001 -0.00001 -0.84687 D51 -3.06592 -0.00000 0.00000 -0.00000 -0.00000 -3.06592 D52 0.01342 -0.00000 0.00000 -0.00000 -0.00000 0.01342 D53 -0.02616 -0.00000 0.00000 -0.00000 -0.00000 -0.02616 D54 3.05318 0.00000 0.00000 -0.00000 -0.00000 3.05318 D55 0.01758 0.00000 0.00000 0.00000 0.00000 0.01758 D56 3.10871 0.00000 0.00000 0.00000 0.00000 3.10871 D57 -3.01955 0.00000 0.00000 0.00000 0.00000 -3.01955 D58 0.07157 0.00000 0.00000 0.00000 0.00000 0.07158 D59 3.13624 0.00000 0.00000 0.00000 0.00000 3.13624 D60 -0.04810 0.00000 0.00000 -0.00000 -0.00000 -0.04810 D61 0.05479 0.00000 0.00000 0.00000 0.00000 0.05479 D62 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D63 -3.10513 -0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07872 0.00000 0.00000 0.00000 0.00000 0.07873 D65 0.07982 0.00000 0.00000 0.00000 0.00000 0.07982 D66 -3.01951 0.00000 0.00000 0.00000 0.00000 -3.01950 D67 -0.03502 -0.00000 0.00000 -0.00000 -0.00000 -0.03502 D68 3.06224 -0.00000 0.00000 -0.00000 -0.00000 3.06224 D69 3.04961 -0.00000 0.00000 -0.00000 -0.00000 3.04960 D70 -0.04037 0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.06220 -0.00000 0.00000 0.00000 0.00000 0.06220 D72 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D73 -3.07063 -0.00000 0.00000 -0.00000 -0.00000 -3.07063 D74 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D75 0.00557 0.00000 0.00000 -0.00000 -0.00000 0.00556 D76 3.13509 -0.00000 0.00000 0.00000 0.00000 3.13509 D77 -3.12243 0.00000 0.00000 -0.00001 -0.00001 -3.12244 D78 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D79 -3.01339 -0.00000 0.00000 -0.00010 -0.00010 -3.01349 D80 0.12556 -0.00000 0.00000 -0.00009 -0.00009 0.12546 D81 0.14092 -0.00000 0.00000 -0.00010 -0.00010 0.14082 D82 -3.00331 -0.00000 0.00000 -0.00010 -0.00010 -3.00341 D83 -3.14070 0.00000 0.00000 -0.00000 -0.00000 -3.14070 D84 0.01126 -0.00000 0.00000 -0.00001 -0.00001 0.01125 D85 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D86 -3.12768 -0.00000 0.00000 -0.00001 -0.00001 -3.12769 D87 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D88 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D89 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D90 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D91 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D92 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D93 3.13001 0.00000 0.00000 0.00001 0.00001 3.13002 D94 -0.00807 0.00000 0.00000 0.00001 0.00001 -0.00806 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13714 0.00000 0.00000 0.00000 0.00000 3.13715 D98 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D101 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D102 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 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=-7.245166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180833 5.337590 7.760670 2 9 0 -0.065336 7.397979 1.234126 3 9 0 2.941049 10.139649 4.857076 4 8 0 2.665832 5.910225 5.075263 5 1 0 1.717773 5.731082 5.009074 6 7 0 4.865941 6.190720 1.581531 7 7 0 4.824214 8.209467 2.603025 8 7 0 4.673131 7.215012 3.505710 9 7 0 1.850000 7.718106 8.777659 10 7 0 -0.031878 9.146395 15.999498 11 6 0 4.939195 7.543458 1.468840 12 6 0 4.689493 6.023413 2.879548 13 6 0 4.375560 7.505620 4.883140 14 6 0 2.865282 7.303773 5.167620 15 6 0 2.033314 8.086893 4.105115 16 6 0 1.298530 7.379768 3.150202 17 6 0 0.637445 8.089833 2.156832 18 6 0 0.641837 9.487187 2.121826 19 6 0 1.402770 10.180995 3.048613 20 6 0 2.095257 9.476722 3.997752 21 6 0 2.499606 7.834537 6.496029 22 6 0 2.164480 7.109590 7.622654 23 6 0 1.772737 5.494183 9.386779 24 6 0 1.638391 6.841802 9.765017 25 6 0 1.282458 7.313118 11.110282 26 6 0 1.203222 6.432849 12.198611 27 6 0 0.864275 6.900213 13.459510 28 6 0 0.600942 8.264506 13.644909 29 6 0 0.680008 9.154713 12.563815 30 6 0 1.019289 8.676862 11.308214 31 6 0 0.251997 8.750671 14.943450 32 1 0 5.089516 8.052593 0.526559 33 1 0 4.570710 5.088845 3.406845 34 1 0 1.273438 6.296763 3.125141 35 1 0 0.009635 9.985042 1.385603 36 1 0 2.496895 8.912405 6.617828 37 1 0 1.634161 4.615684 10.003561 38 1 0 1.414451 5.375934 12.075072 39 1 0 0.805499 6.217425 14.300458 40 1 0 0.474799 10.209468 12.714212 41 1 0 1.083041 9.354967 10.464136 42 1 0 4.665396 8.536187 5.075203 43 1 0 4.939811 6.833756 5.533991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203212 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817897 4.495360 4.577660 0.967104 0.000000 6 N 6.791127 5.088778 5.479822 4.138275 4.676567 7 N 6.468110 5.141993 3.514635 4.007129 4.645583 8 N 5.276452 5.258007 3.657841 2.862728 3.632670 9 N 2.609708 7.789473 4.735528 4.200209 4.262392 10 N 9.342450 14.868568 11.574905 11.708517 11.641095 11 C 7.215369 5.012144 4.713061 4.565295 5.118156 12 C 5.530740 5.215865 4.889895 2.988173 3.667623 13 C 4.218692 5.748778 2.999435 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576409 3.622363 2.367116 2.465593 2.542942 16 C 5.119118 2.351980 3.637064 2.781175 2.519789 17 C 6.431165 1.350537 4.098739 4.169207 3.855658 18 C 7.168280 2.377582 3.632310 5.061028 4.858206 19 C 6.802018 3.632200 2.374563 4.893068 4.872819 20 C 5.594577 4.077618 1.375963 3.769149 3.898087 21 C 2.817034 5.870021 2.862617 2.397746 2.691992 22 C 1.777442 6.772632 4.175253 2.859901 2.988417 23 C 1.683833 8.571389 6.592686 4.422655 4.384455 24 C 2.564040 8.717117 6.054800 4.890528 4.884568 25 C 3.991201 9.968060 7.059943 6.348487 6.317997 26 C 4.674466 11.079741 8.405864 7.290710 7.242009 27 C 6.054081 12.270777 9.423842 8.632571 8.573518 28 C 6.759228 12.458825 9.285379 9.123883 9.068804 29 C 6.316098 11.489278 8.091738 8.399322 8.358966 30 C 5.008492 10.212698 6.888402 7.015345 6.988896 31 C 8.183022 13.779552 10.530678 10.548737 10.486098 32 H 8.256152 5.244203 5.265462 5.581639 6.070503 33 H 4.972844 5.616558 5.501780 2.662112 3.334494 34 H 4.819908 2.565333 4.533023 2.427169 2.016589 35 H 8.182567 2.592578 4.546231 6.105171 5.843240 36 H 3.766336 6.151647 2.191722 3.379516 3.649101 37 H 2.418792 9.355878 7.662143 5.198875 5.118203 38 H 4.382108 11.126750 8.781967 7.130831 7.081417 39 H 6.740510 13.148426 10.446141 9.415914 9.348721 40 H 7.154253 11.831678 8.235402 9.035357 8.998338 41 H 4.965199 9.504824 5.958778 6.588735 6.579752 42 H 4.859610 6.199130 2.364749 3.300596 4.069578 43 H 3.848190 6.622589 3.922014 2.496862 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950665 6.871207 6.001384 0.000000 10 N 15.511365 14.280230 13.489333 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440888 12 C 1.320596 2.207588 1.346200 6.761835 14.289068 13 C 3.587487 2.428089 1.438859 4.646599 12.070256 14 C 4.254592 3.351842 2.457262 3.772911 11.363028 15 C 4.241194 3.171816 2.843957 4.690659 12.118743 16 C 4.074431 3.663092 3.397272 5.664527 13.038228 17 C 4.670951 4.212177 4.344139 6.741203 13.899055 18 C 5.385320 4.399590 4.830036 6.992097 13.898195 19 C 5.483446 3.973883 4.438609 6.252024 13.071115 20 C 4.930783 3.316384 3.464515 5.099058 12.193266 21 C 5.696839 4.549709 3.748336 2.375159 9.921961 22 C 6.681122 5.786242 4.822206 1.342842 8.896296 23 C 8.424665 7.918560 6.779417 2.307126 7.766811 24 C 8.821023 7.957017 6.966194 1.336999 6.853445 25 C 10.241984 9.258559 8.326812 2.434595 5.384498 26 C 11.233723 10.408806 9.392474 3.711216 4.830688 27 C 12.554008 11.630071 10.662299 4.853899 3.507131 28 C 12.962095 11.822109 10.976680 5.054584 2.592736 29 C 12.120967 10.829832 10.087453 4.215174 3.508672 30 C 10.751093 9.511900 8.738800 2.830725 4.830483 31 C 14.366026 13.171339 12.358258 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335144 33 H 2.152455 3.232440 2.130927 6.569697 14.007942 34 H 3.911529 4.066823 3.542023 5.856928 13.250409 35 H 6.165954 5.273988 5.823755 7.947857 14.637998 36 H 6.195501 4.693525 4.159618 2.551410 9.719320 37 H 9.157277 8.823811 7.629803 3.342820 7.697681 38 H 11.076600 10.458254 9.350677 4.067973 5.631107 39 H 13.351367 12.527898 11.510010 5.817588 3.488095 40 H 12.624146 11.187204 10.554111 4.857418 3.489979 41 H 10.159896 8.780981 8.117133 2.472195 5.650379 42 H 4.212740 2.498727 2.051553 4.722699 11.907014 43 H 4.005108 3.239831 2.080960 4.566222 11.814941 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247297 3.194110 1.550036 0.000000 15 C 3.960986 3.579839 2.535610 1.560245 0.000000 16 C 4.013503 3.662182 3.533699 2.555477 1.397065 17 C 4.390548 4.605595 4.663428 3.827008 2.396720 18 C 4.761487 5.381021 5.048975 4.357507 2.798297 19 C 4.685999 5.302511 4.400068 3.861028 2.428795 20 C 4.268593 4.461589 3.141486 2.585195 1.395345 21 C 5.595440 4.599425 2.495756 1.476517 2.448996 22 C 6.764371 5.482018 3.542690 2.560474 3.653137 23 C 8.770390 7.150636 5.577036 4.719065 5.889484 24 C 8.956237 7.575531 5.636087 4.780664 5.808676 25 C 10.314175 9.000901 6.955691 6.149850 7.087657 26 C 11.415732 9.958246 8.045538 7.277073 8.302385 27 C 12.680494 11.284355 9.287075 8.539458 9.501557 28 C 12.945926 11.731655 9.570383 8.826929 9.648363 29 C 11.993135 10.939196 8.681553 7.931274 8.632571 30 C 10.651927 9.568364 7.342883 6.557436 7.298010 31 C 14.317552 13.140283 10.943663 10.222017 11.003781 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989266 34 H 4.211336 3.435763 3.764978 2.778445 2.177688 35 H 5.501711 6.310899 6.118955 5.444959 3.885099 36 H 5.860966 5.208502 2.918487 2.196932 2.685164 37 H 9.609192 7.878344 6.487349 5.668139 6.855675 38 H 11.384821 9.782780 8.063970 7.316719 8.441120 39 H 13.546078 12.064834 10.153356 9.425051 10.437790 40 H 12.389384 11.489444 9.157097 8.432588 9.002825 41 H 9.953233 9.035028 6.738567 5.952888 6.553487 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786643 1.092422 2.158428 3.472717 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583847 4.728790 5.031522 4.312029 3.016895 22 C 4.563518 5.759160 6.183083 5.561977 4.329898 23 C 6.532625 7.765205 8.366753 7.891478 6.708669 24 C 6.645352 7.774571 8.149206 7.504387 6.357112 25 C 7.960376 9.010194 9.269807 8.557436 7.478630 26 C 9.098321 10.193283 10.544465 9.889939 8.792894 27 C 10.329588 11.367373 11.631208 10.928874 9.883248 28 C 10.555011 11.489462 11.587841 10.798025 9.837178 29 C 9.599432 10.461408 10.447350 9.597640 8.688155 30 C 8.265203 9.178137 9.229779 8.404194 7.432384 31 C 11.918696 12.809484 12.848676 12.035666 11.123536 32 H 4.659159 4.741320 4.938095 4.948024 4.800303 33 H 4.002668 5.102845 6.035953 6.007842 5.072523 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942807 2.710086 37 H 7.397387 8.639114 9.318690 8.910529 7.740286 38 H 9.147792 10.312151 10.796594 10.225738 9.084220 39 H 11.221512 12.288279 12.610995 11.944481 10.882658 40 H 10.007799 10.769289 10.618297 9.710085 8.896037 41 H 7.579016 8.414893 8.355016 7.468235 6.546261 42 H 4.047063 4.994047 5.080931 4.178179 2.941278 43 H 4.386286 5.611888 6.095584 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523280 2.222206 1.406125 0.000000 25 C 4.800486 3.603184 2.553304 1.469206 0.000000 26 C 6.013716 4.724551 3.018583 2.505792 1.402003 27 C 7.213691 5.983583 4.403336 3.775175 2.421619 28 C 7.409202 6.328194 5.213393 4.260745 2.791762 29 C 6.470844 5.549887 4.968610 3.755173 2.422225 30 C 5.104701 4.165472 3.793289 2.476326 1.402938 31 C 8.789196 7.742402 6.617700 5.690521 4.221562 32 H 6.510741 7.733024 9.800509 9.936065 11.271899 33 H 4.622916 5.257984 6.614572 7.217874 8.666195 34 H 3.902707 4.656422 6.332578 6.672197 8.049568 35 H 6.077918 7.198082 9.343188 9.096559 10.165070 36 H 1.084731 2.090530 4.458221 3.863836 4.920846 37 H 4.838676 3.488484 1.082305 2.238866 2.936780 38 H 6.192577 4.836541 2.714640 2.745045 2.168161 39 H 8.148261 6.872834 5.059928 4.653362 3.406648 40 H 6.957438 6.195824 5.915265 4.625243 3.407895 41 H 4.479313 3.779583 4.067190 2.667055 2.150912 42 H 2.683599 3.844381 6.017554 5.833357 7.025835 43 H 2.807433 3.484402 5.164183 5.366658 6.685884 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385635 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408209 13.654372 13.866626 12.866777 11.541254 33 H 9.510072 10.866222 11.430740 10.747973 9.376464 34 H 9.074763 10.360056 10.723329 9.879706 8.525969 35 H 11.443945 12.491030 12.393565 11.229036 10.059271 36 H 6.242350 7.315940 7.307139 6.222101 4.923263 37 H 2.882020 4.213714 5.257457 5.297932 4.309681 38 H 1.084872 2.131382 3.386744 3.880392 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396886 2.147367 1.084600 42 H 8.194732 9.349949 9.488596 8.505598 7.222487 43 H 7.651143 8.912254 9.309125 8.541146 7.218669 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851206 4.165214 0.000000 34 H 12.113523 4.939435 3.522843 0.000000 35 H 13.616080 5.502500 6.990105 4.269261 0.000000 36 H 8.624483 6.675666 5.406545 4.531809 5.891790 37 H 6.588702 10.656706 7.236287 7.090050 10.282912 38 H 4.579054 12.411235 9.229439 8.998282 11.725278 39 H 2.671543 14.541009 11.581075 11.185391 13.476714 40 H 2.673430 13.209338 11.385269 10.387366 11.340376 41 H 4.595656 10.793677 8.953714 7.952969 9.163458 42 H 10.812326 4.593898 3.830998 4.508119 6.114608 43 H 10.685882 5.155808 2.775914 4.419639 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592407 2.217524 0.000000 39 H 8.315440 4.659998 2.455864 0.000000 40 H 6.552644 6.323146 4.965330 4.308358 0.000000 41 H 4.121763 4.793398 4.305537 4.963725 2.482533 42 H 2.687681 6.989094 8.339905 10.265515 8.872172 43 H 3.385753 5.985333 7.572262 9.712020 9.104249 41 42 43 41 H 0.000000 42 H 6.522597 0.000000 43 H 6.748149 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400618 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567498034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119846633 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.000089 -0.000050 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3371 2685. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1719 197. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 5 cycles NFock= 5 Conv=0.74D-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 -0.000000405 -0.000000110 -0.000000349 2 9 -0.000000068 0.000001202 -0.000000014 3 9 0.000000467 0.000000140 0.000000361 4 8 -0.000000340 0.000000146 -0.000000221 5 1 -0.000000357 0.000000346 -0.000000260 6 7 -0.000000327 0.000000197 -0.000000215 7 7 0.000000127 0.000000047 0.000000080 8 7 -0.000000117 -0.000000015 -0.000000067 9 7 0.000000066 -0.000000164 -0.000000029 10 7 0.000000360 -0.000000816 0.000000226 11 6 -0.000000047 0.000000240 -0.000000046 12 6 -0.000000287 0.000000066 -0.000000198 13 6 -0.000000023 -0.000000157 -0.000000038 14 6 -0.000000089 0.000000120 0.000000026 15 6 0.000000053 0.000000456 0.000000029 16 6 -0.000000072 0.000000688 -0.000000020 17 6 0.000000075 0.000000958 0.000000097 18 6 0.000000340 0.000000962 0.000000300 19 6 0.000000463 0.000000582 0.000000354 20 6 0.000000353 0.000000395 0.000000204 21 6 0.000000037 -0.000000036 0.000000033 22 6 -0.000000098 -0.000000067 -0.000000091 23 6 -0.000000393 -0.000000295 -0.000000255 24 6 -0.000000156 -0.000000251 -0.000000132 25 6 -0.000000023 -0.000000391 0.000000003 26 6 -0.000000201 -0.000000583 -0.000000127 27 6 -0.000000077 -0.000000593 -0.000000052 28 6 0.000000170 -0.000000616 0.000000099 29 6 0.000000306 -0.000000504 0.000000250 30 6 0.000000233 -0.000000354 0.000000151 31 6 0.000000259 -0.000000740 0.000000127 32 1 0.000000051 0.000000309 0.000000039 33 1 -0.000000500 0.000000016 -0.000000355 34 1 -0.000000270 0.000000686 -0.000000166 35 1 0.000000434 0.000001156 0.000000335 36 1 0.000000260 -0.000000037 0.000000178 37 1 -0.000000560 -0.000000377 -0.000000347 38 1 -0.000000350 -0.000000541 -0.000000308 39 1 -0.000000198 -0.000000736 -0.000000182 40 1 0.000000541 -0.000000477 0.000000361 41 1 0.000000352 -0.000000278 0.000000235 42 1 0.000000170 -0.000000235 0.000000110 43 1 -0.000000159 -0.000000339 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001202 RMS 0.000000356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000024 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 26 64 DE= 6.32D-11 DEPred=-7.25D-12 R=-8.72D+00 Trust test=-8.72D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00040 0.00320 0.00551 0.00670 0.01088 Eigenvalues --- 0.01272 0.01446 0.01556 0.01574 0.01795 Eigenvalues --- 0.01827 0.01843 0.01895 0.02018 0.02063 Eigenvalues --- 0.02081 0.02107 0.02125 0.02131 0.02166 Eigenvalues --- 0.02167 0.02182 0.02196 0.02202 0.02228 Eigenvalues --- 0.02284 0.02341 0.02431 0.02454 0.02476 Eigenvalues --- 0.02594 0.03911 0.04638 0.05420 0.05514 Eigenvalues --- 0.05694 0.06535 0.06593 0.07308 0.07406 Eigenvalues --- 0.07799 0.08446 0.09168 0.11765 0.12798 Eigenvalues --- 0.15130 0.15585 0.15848 0.15880 0.15976 Eigenvalues --- 0.16001 0.16002 0.16006 0.16025 0.16090 Eigenvalues --- 0.16150 0.16648 0.18822 0.21149 0.22010 Eigenvalues --- 0.22911 0.23053 0.23414 0.23733 0.23883 Eigenvalues --- 0.24109 0.24536 0.24751 0.24936 0.24984 Eigenvalues --- 0.25084 0.25653 0.25898 0.26089 0.26605 Eigenvalues --- 0.27017 0.29673 0.32580 0.33913 0.34369 Eigenvalues --- 0.34572 0.34914 0.35040 0.35290 0.35296 Eigenvalues --- 0.35313 0.35387 0.35426 0.35597 0.35776 Eigenvalues --- 0.35887 0.36079 0.36415 0.37296 0.40070 Eigenvalues --- 0.40938 0.41373 0.41465 0.41851 0.42356 Eigenvalues --- 0.43625 0.43739 0.44717 0.44861 0.45442 Eigenvalues --- 0.45856 0.46378 0.46609 0.47016 0.48329 Eigenvalues --- 0.48685 0.51433 0.52219 0.52503 0.53054 Eigenvalues --- 0.53687 0.54097 0.55208 0.56491 0.57438 Eigenvalues --- 0.59964 0.67343 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.39955782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28224 0.71776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 -0.00000 0.00000 3.35888 R2 3.18198 0.00000 0.00000 0.00000 0.00000 3.18198 R3 2.55214 -0.00000 0.00000 -0.00000 0.00000 2.55214 R4 2.60019 0.00000 0.00000 -0.00000 0.00000 2.60019 R5 1.82756 -0.00000 0.00000 0.00000 0.00000 1.82756 R6 2.66598 0.00000 -0.00000 0.00000 0.00000 2.66598 R7 2.56889 0.00000 0.00000 -0.00000 0.00000 2.56889 R8 2.49557 0.00000 -0.00000 0.00000 0.00000 2.49557 R9 2.55400 -0.00000 0.00000 -0.00000 0.00000 2.55400 R10 2.49499 0.00000 -0.00000 0.00000 -0.00000 2.49499 R11 2.54395 -0.00000 0.00000 -0.00000 0.00000 2.54395 R12 2.71905 0.00000 -0.00000 0.00000 -0.00000 2.71905 R13 2.53760 -0.00000 0.00000 -0.00000 0.00000 2.53760 R14 2.52656 0.00000 -0.00000 0.00000 -0.00000 2.52656 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92914 0.00000 0.00000 -0.00000 0.00000 2.92914 R19 2.05534 -0.00000 -0.00000 0.00000 0.00000 2.05534 R20 2.06438 -0.00000 -0.00000 0.00000 -0.00000 2.06438 R21 2.94844 0.00000 -0.00000 0.00000 -0.00000 2.94844 R22 2.79021 -0.00000 0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 -0.00000 -0.00000 0.00000 -0.00000 2.63682 R25 2.62394 -0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 -0.00000 -0.00000 0.00000 -0.00000 2.04768 R27 2.64146 -0.00000 -0.00000 0.00000 -0.00000 2.64146 R28 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 -0.00000 0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 -0.00000 0.00000 -0.00000 2.58858 R31 2.60970 -0.00000 -0.00000 0.00000 -0.00000 2.60970 R32 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R33 2.65719 0.00000 -0.00000 0.00000 -0.00000 2.65719 R34 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R35 2.77640 0.00000 -0.00000 0.00000 -0.00000 2.77640 R36 2.64940 0.00000 -0.00000 0.00000 -0.00000 2.64940 R37 2.65117 0.00000 -0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 0.00000 0.00000 -0.00000 0.00000 2.62065 R39 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R40 2.64900 -0.00000 0.00000 -0.00000 0.00000 2.64900 R41 2.05002 -0.00000 0.00000 -0.00000 0.00000 2.05002 R42 2.65066 -0.00000 0.00000 -0.00000 0.00000 2.65066 R43 2.70193 -0.00000 0.00000 -0.00000 0.00000 2.70193 R44 2.61847 -0.00000 0.00000 0.00000 0.00000 2.61847 R45 2.05036 -0.00000 0.00000 -0.00000 0.00000 2.05036 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55084 0.00000 -0.00000 0.00000 0.00000 1.55084 A2 1.90292 -0.00000 -0.00000 0.00000 -0.00000 1.90292 A3 1.78723 0.00000 0.00000 -0.00000 0.00000 1.78723 A4 1.78475 0.00000 0.00000 0.00000 0.00000 1.78475 A5 1.91695 -0.00000 -0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 0.00000 -0.00000 0.00000 0.00000 2.11052 A7 2.24793 -0.00000 0.00000 -0.00000 0.00000 2.24793 A8 1.95546 0.00000 -0.00000 0.00000 -0.00000 1.95546 A9 2.01093 -0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 0.00000 0.00000 -0.00000 0.00000 2.15096 A11 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 -0.00000 -0.00000 0.00000 -0.00000 1.92481 A13 2.21985 -0.00000 0.00000 -0.00000 0.00000 2.21985 A14 2.13853 0.00000 -0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A16 1.88106 -0.00000 -0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 0.00000 -0.00000 0.00000 1.91698 A18 1.92903 0.00000 -0.00000 0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A20 1.91761 0.00000 0.00000 -0.00000 0.00000 1.91761 A21 1.82799 -0.00000 0.00000 0.00000 0.00000 1.82799 A22 1.95608 0.00000 0.00000 -0.00000 0.00000 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3.13624 -0.00000 -0.00000 -0.00000 -0.00000 3.13624 D60 -0.04810 -0.00000 0.00000 -0.00000 0.00000 -0.04810 D61 0.05479 -0.00000 -0.00000 -0.00000 -0.00000 0.05479 D62 -3.12956 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D63 -3.10513 0.00000 -0.00000 0.00000 -0.00000 -3.10513 D64 0.07873 -0.00000 -0.00000 0.00000 -0.00000 0.07873 D65 0.07982 -0.00000 -0.00000 0.00000 -0.00000 0.07982 D66 -3.01950 -0.00000 -0.00000 0.00000 -0.00000 -3.01951 D67 -0.03502 0.00000 0.00000 -0.00000 0.00000 -0.03502 D68 3.06224 0.00000 0.00000 -0.00000 0.00000 3.06224 D69 3.04960 0.00000 0.00000 -0.00000 0.00000 3.04960 D70 -0.04037 -0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.06220 0.00000 -0.00000 0.00000 -0.00000 0.06220 D72 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D73 -3.07063 0.00000 0.00000 -0.00000 0.00000 -3.07063 D74 0.00848 0.00000 -0.00000 0.00000 -0.00000 0.00848 D75 0.00556 -0.00000 0.00000 0.00000 0.00000 0.00557 D76 3.13509 -0.00000 -0.00000 -0.00000 -0.00000 3.13509 D77 -3.12244 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-0.00000 -0.00000 -0.00095 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 -0.00000 -0.00000 0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D101 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 -0.00000 0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.109493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180815 5.337589 7.760668 2 9 0 -0.065331 7.398015 1.234117 3 9 0 2.941073 10.139646 4.857082 4 8 0 2.665811 5.910224 5.075260 5 1 0 1.717750 5.731092 5.009071 6 7 0 4.865928 6.190704 1.581531 7 7 0 4.824224 8.209449 2.603030 8 7 0 4.673127 7.214993 3.505713 9 7 0 1.850000 7.718108 8.777659 10 7 0 -0.031880 9.146390 15.999500 11 6 0 4.939199 7.543441 1.468844 12 6 0 4.689476 6.023396 2.879547 13 6 0 4.375557 7.505601 4.883143 14 6 0 2.865276 7.303770 5.167619 15 6 0 2.033319 8.086901 4.105113 16 6 0 1.298530 7.379785 3.150197 17 6 0 0.637455 8.089859 2.156827 18 6 0 0.641863 9.487213 2.121823 19 6 0 1.402800 10.181012 3.048614 20 6 0 2.095277 9.476729 3.997753 21 6 0 2.499604 7.834536 6.496029 22 6 0 2.164473 7.109590 7.622653 23 6 0 1.772723 5.494185 9.386778 24 6 0 1.638388 6.841804 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203299 6.432861 12.198626 27 6 0 0.864353 6.900224 13.459526 28 6 0 0.600942 8.264504 13.644910 29 6 0 0.679932 9.154700 12.563801 30 6 0 1.019214 8.676851 11.308200 31 6 0 0.251996 8.750667 14.943452 32 1 0 5.089529 8.052578 0.526565 33 1 0 4.570679 5.088828 3.406841 34 1 0 1.273426 6.296781 3.125135 35 1 0 0.009668 9.985077 1.385599 36 1 0 2.496901 8.912403 6.617829 37 1 0 1.634138 4.615687 10.003559 38 1 0 1.414594 5.375959 12.075098 39 1 0 0.805638 6.217445 14.300485 40 1 0 0.474663 10.209445 12.714188 41 1 0 1.082907 9.354947 10.464111 42 1 0 4.665403 8.536165 5.075208 43 1 0 4.939799 6.833729 5.533993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203221 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817900 4.495362 4.577660 0.967104 0.000000 6 N 6.791125 5.088773 5.479821 4.138276 4.676570 7 N 6.468108 5.141993 3.514636 4.007131 4.645586 8 N 5.276448 5.258006 3.657841 2.862729 3.632672 9 N 2.609708 7.789479 4.735527 4.200209 4.262391 10 N 9.342448 14.868573 11.574909 11.708516 11.641091 11 C 7.215367 5.012142 4.713061 4.565296 5.118160 12 C 5.530737 5.215860 4.889894 2.988173 3.667624 13 C 4.218687 5.748777 2.999436 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576412 3.622363 2.367116 2.465593 2.542943 16 C 5.119124 2.351980 3.637064 2.781175 2.519791 17 C 6.431172 1.350537 4.098739 4.169207 3.855660 18 C 7.168286 2.377582 3.632310 5.061028 4.858208 19 C 6.802022 3.632200 2.374563 4.893068 4.872820 20 C 5.594580 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870022 2.862617 2.397746 2.691991 22 C 1.777442 6.772637 4.175252 2.859901 2.988416 23 C 1.683833 8.571399 6.592685 4.422656 4.384457 24 C 2.564040 8.717126 6.054799 4.890528 4.884568 25 C 3.991201 9.968069 7.059942 6.348487 6.317996 26 C 4.674466 11.079774 8.405854 7.290709 7.242019 27 C 6.054080 12.270808 9.423836 8.632570 8.573526 28 C 6.759226 12.458832 9.285381 9.123882 9.068801 29 C 6.316096 11.489260 8.091749 8.399321 8.358954 30 C 5.008490 10.212678 6.888414 7.015344 6.988882 31 C 8.183020 13.779558 10.530682 10.548736 10.486095 32 H 8.256151 5.244202 5.265462 5.581641 6.070507 33 H 4.972841 5.616552 5.501779 2.662111 3.334494 34 H 4.819914 2.565333 4.533023 2.427169 2.016592 35 H 8.182574 2.592578 4.546231 6.105171 5.843242 36 H 3.766336 6.151647 2.191722 3.379516 3.649099 37 H 2.418793 9.355889 7.662143 5.198876 5.118206 38 H 4.382108 11.126803 8.781948 7.130828 7.081437 39 H 6.740509 13.148472 10.446129 9.415913 9.348736 40 H 7.154250 11.831642 8.235422 9.035356 8.998319 41 H 4.965196 9.504779 5.958801 6.588734 6.579728 42 H 4.859605 6.199130 2.364750 3.300596 4.069578 43 H 3.848183 6.622588 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001382 0.000000 10 N 15.511365 14.280232 13.489333 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440889 12 C 1.320596 2.207588 1.346200 6.761834 14.289068 13 C 3.587487 2.428089 1.438859 4.646596 12.070257 14 C 4.254592 3.351843 2.457262 3.772910 11.363029 15 C 4.241191 3.171817 2.843956 4.690661 12.118746 16 C 4.074427 3.663093 3.397271 5.664531 13.038231 17 C 4.670947 4.212177 4.344137 6.741208 13.899060 18 C 5.385315 4.399590 4.830034 6.992102 13.898202 19 C 5.483442 3.973883 4.438608 6.252028 13.071122 20 C 4.930781 3.316384 3.464515 5.099060 12.193271 21 C 5.696838 4.549710 3.748336 2.375159 9.921963 22 C 6.681121 5.786241 4.822204 1.342843 8.896296 23 C 8.424663 7.918557 6.779414 2.307126 7.766807 24 C 8.821020 7.957014 6.966190 1.336998 6.853444 25 C 10.241982 9.258556 8.326809 2.434595 5.384497 26 C 11.233709 10.408786 9.392453 3.711212 4.830688 27 C 12.553995 11.630054 10.662281 4.853897 3.507130 28 C 12.962094 11.822109 10.976679 5.054584 2.592737 29 C 12.120978 10.829848 10.087469 4.215178 3.508672 30 C 10.751104 9.511916 8.738817 2.830730 4.830483 31 C 14.366026 13.171340 12.358259 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335146 33 H 2.152455 3.232440 2.130927 6.569695 14.007942 34 H 3.911526 4.066824 3.542022 5.856931 13.250411 35 H 6.165948 5.273988 5.823752 7.947863 14.638007 36 H 6.195501 4.693526 4.159619 2.551409 9.719323 37 H 9.157277 8.823809 7.629801 3.342820 7.697675 38 H 11.076573 10.458217 9.350638 4.067965 5.631108 39 H 13.351347 12.527872 11.509982 5.817584 3.488095 40 H 12.624165 11.187233 10.554139 4.857424 3.489979 41 H 10.159917 8.781014 8.117166 2.472204 5.650379 42 H 4.212740 2.498726 2.051553 4.722696 11.907015 43 H 4.005109 3.239831 2.080960 4.566219 11.814941 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579837 2.535609 1.560245 0.000000 16 C 4.013502 3.662179 3.533698 2.555477 1.397065 17 C 4.390546 4.605590 4.663428 3.827008 2.396720 18 C 4.761484 5.381017 5.048975 4.357507 2.798297 19 C 4.685997 5.302507 4.400068 3.861028 2.428795 20 C 4.268592 4.461587 3.141486 2.585195 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448997 22 C 6.764370 5.482017 3.542687 2.560473 3.653139 23 C 8.770388 7.150633 5.577030 4.719065 5.889488 24 C 8.956235 7.575528 5.636082 4.780663 5.808679 25 C 10.314173 9.000898 6.955687 6.149850 7.087661 26 C 11.415716 9.958229 8.045513 7.277067 8.302393 27 C 12.680480 11.284341 9.287055 8.539454 9.501564 28 C 12.945926 11.731654 9.570382 8.826929 9.648366 29 C 11.993148 10.939208 8.681571 7.931279 8.632569 30 C 10.651941 9.568377 7.342903 6.557441 7.298007 31 C 14.317553 13.140282 10.943663 10.222018 11.003784 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303741 3.989263 34 H 4.211336 3.435760 3.764977 2.778444 2.177688 35 H 5.501708 6.310895 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918489 2.196932 2.685163 37 H 9.609191 7.878342 6.487345 5.668140 6.855679 38 H 11.384790 9.782748 8.063925 7.316706 8.441130 39 H 13.546056 12.064811 10.153325 9.425044 10.437800 40 H 12.389408 11.489465 9.157129 8.432597 9.002820 41 H 9.953260 9.035053 6.738607 5.952898 6.553478 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397984 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728791 5.031523 4.312030 3.016896 22 C 4.563521 5.759164 6.183087 5.561979 4.329900 23 C 6.532633 7.765214 8.366761 7.891484 6.708673 24 C 6.645357 7.774578 8.149213 7.504392 6.357115 25 C 7.960381 9.010201 9.269814 8.557441 7.478634 26 C 9.098341 10.193309 10.544488 9.889953 8.792899 27 C 10.329606 11.367397 11.631231 10.928888 9.883254 28 C 10.555016 11.489468 11.587848 10.798031 9.837182 29 C 9.599423 10.461396 10.447340 9.597638 8.688157 30 C 8.265193 9.178122 9.229767 8.404190 7.432385 31 C 11.918700 12.809489 12.848683 12.035672 11.123541 32 H 4.659159 4.741319 4.938093 4.948023 4.800302 33 H 4.002663 5.102840 6.035948 6.007838 5.072521 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902515 4.897514 3.942806 2.710085 37 H 7.397395 8.639124 9.318699 8.910535 7.740290 38 H 9.147822 10.312191 10.796629 10.225756 9.084225 39 H 11.221538 12.288314 12.611028 11.944500 10.882665 40 H 10.007780 10.769263 10.618275 9.710076 8.896039 41 H 7.578990 8.414859 8.354985 7.468220 6.546259 42 H 4.047062 4.994047 5.080930 4.178179 2.941278 43 H 4.386285 5.611887 6.095583 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423869 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013710 4.724547 3.018584 2.505791 1.402002 27 C 7.213687 5.983580 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213390 4.260744 2.791761 29 C 6.470850 5.549890 4.968606 3.755172 2.422225 30 C 5.104708 4.165475 3.793284 2.476326 1.402937 31 C 8.789197 7.742402 6.617697 5.690521 4.221561 32 H 6.510742 7.733023 9.800508 9.936063 11.271898 33 H 4.622915 5.257982 6.614568 7.217871 8.666192 34 H 3.902708 4.656426 6.332585 6.672203 8.049573 35 H 6.077919 7.198087 9.343197 9.096568 10.165079 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838677 3.488484 1.082305 2.238865 2.936777 38 H 6.192564 4.836533 2.714645 2.745042 2.168160 39 H 8.148254 6.872830 5.059929 4.653361 3.406648 40 H 6.957448 6.195828 5.915260 4.625243 3.407895 41 H 4.479326 3.779589 4.067184 2.667055 2.150912 42 H 2.683598 3.844378 6.017547 5.833351 7.025830 43 H 2.807432 3.484398 5.164174 5.366651 6.685878 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421206 2.794386 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408194 13.654359 13.866626 12.866790 11.541267 33 H 9.510055 10.866208 11.430738 10.747983 9.376475 34 H 9.074783 10.360074 10.723332 9.879695 8.525956 35 H 11.443974 12.491058 12.393574 11.229024 10.059257 36 H 6.242342 7.315935 7.307140 6.222111 4.923274 37 H 2.882024 4.213714 5.257452 5.297923 4.309672 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194701 9.349924 9.488595 8.505621 7.222512 43 H 7.651108 8.912225 9.309123 8.541169 7.218695 31 32 33 34 35 31 C 0.000000 32 H 15.222867 0.000000 33 H 12.851205 4.165214 0.000000 34 H 12.113525 4.939436 3.522838 0.000000 35 H 13.616088 5.502497 6.990100 4.269262 0.000000 36 H 8.624485 6.675666 5.406545 4.531808 5.891790 37 H 6.588696 10.656706 7.236285 7.090058 10.282922 38 H 4.579055 12.411206 9.229408 8.998315 11.725322 39 H 2.671543 14.540988 11.581053 11.185418 13.476754 40 H 2.673430 13.209362 11.385288 10.387344 11.340348 41 H 4.595656 10.793703 8.953736 7.952940 9.163421 42 H 10.812326 4.593898 3.830999 4.508119 6.114608 43 H 10.685881 5.155808 2.775915 4.419638 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592390 2.217540 0.000000 39 H 8.315430 4.660002 2.455866 0.000000 40 H 6.552661 6.323134 4.965330 4.308358 0.000000 41 H 4.121785 4.793387 4.305537 4.963725 2.482534 42 H 2.687682 6.989089 8.339851 10.265475 8.872214 43 H 3.385755 5.985326 7.572200 9.711976 9.104290 41 42 43 41 H 0.000000 42 H 6.522650 0.000000 43 H 6.748201 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400622 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567240076 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119588383 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000062 0.000035 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1788. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2423 1965. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1788. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3194 1059. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 5 cycles NFock= 5 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 -0.000000426 -0.000000124 -0.000000288 2 9 -0.000000069 0.000001198 -0.000000008 3 9 0.000000494 0.000000150 0.000000369 4 8 -0.000000321 0.000000151 -0.000000232 5 1 -0.000000373 0.000000341 -0.000000249 6 7 -0.000000301 0.000000194 -0.000000205 7 7 0.000000085 0.000000067 0.000000079 8 7 -0.000000091 -0.000000010 -0.000000080 9 7 0.000000048 -0.000000198 0.000000016 10 7 0.000000356 -0.000000813 0.000000224 11 6 -0.000000039 0.000000217 -0.000000018 12 6 -0.000000321 0.000000069 -0.000000222 13 6 -0.000000030 -0.000000145 -0.000000043 14 6 -0.000000051 0.000000122 -0.000000058 15 6 0.000000081 0.000000370 0.000000084 16 6 -0.000000063 0.000000669 -0.000000021 17 6 0.000000066 0.000000965 0.000000070 18 6 0.000000331 0.000000935 0.000000279 19 6 0.000000441 0.000000684 0.000000317 20 6 0.000000337 0.000000388 0.000000242 21 6 0.000000037 -0.000000013 0.000000024 22 6 -0.000000110 -0.000000094 -0.000000033 23 6 -0.000000384 -0.000000265 -0.000000285 24 6 -0.000000133 -0.000000294 -0.000000122 25 6 -0.000000028 -0.000000408 -0.000000031 26 6 -0.000000195 -0.000000545 -0.000000152 27 6 -0.000000103 -0.000000640 -0.000000087 28 6 0.000000166 -0.000000609 0.000000114 29 6 0.000000341 -0.000000482 0.000000232 30 6 0.000000245 -0.000000369 0.000000149 31 6 0.000000274 -0.000000728 0.000000162 32 1 0.000000050 0.000000307 0.000000043 33 1 -0.000000499 0.000000014 -0.000000356 34 1 -0.000000269 0.000000686 -0.000000170 35 1 0.000000435 0.000001154 0.000000347 36 1 0.000000252 -0.000000016 0.000000180 37 1 -0.000000543 -0.000000306 -0.000000406 38 1 -0.000000396 -0.000000554 -0.000000297 39 1 -0.000000222 -0.000000745 -0.000000179 40 1 0.000000544 -0.000000463 0.000000366 41 1 0.000000368 -0.000000276 0.000000246 42 1 0.000000168 -0.000000235 0.000000114 43 1 -0.000000152 -0.000000348 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001198 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000011 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 26 65 DE= -1.41D-11 DEPred=-2.11D-11 R= 6.68D-01 Trust test= 6.68D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00338 0.00551 0.00658 0.01092 Eigenvalues --- 0.01270 0.01453 0.01568 0.01595 0.01796 Eigenvalues --- 0.01831 0.01864 0.01887 0.02020 0.02063 Eigenvalues --- 0.02076 0.02108 0.02126 0.02131 0.02167 Eigenvalues --- 0.02170 0.02184 0.02196 0.02202 0.02248 Eigenvalues --- 0.02287 0.02338 0.02430 0.02454 0.02476 Eigenvalues --- 0.02595 0.03903 0.04642 0.05423 0.05532 Eigenvalues --- 0.05690 0.06521 0.06611 0.07309 0.07435 Eigenvalues --- 0.07841 0.08446 0.09184 0.11750 0.12799 Eigenvalues --- 0.15153 0.15606 0.15854 0.15889 0.15977 Eigenvalues --- 0.16002 0.16003 0.16007 0.16027 0.16093 Eigenvalues --- 0.16149 0.16706 0.18961 0.21172 0.22009 Eigenvalues --- 0.22933 0.23072 0.23428 0.23726 0.23866 Eigenvalues --- 0.24109 0.24569 0.24753 0.24949 0.24987 Eigenvalues --- 0.25090 0.25657 0.25899 0.26081 0.26609 Eigenvalues --- 0.27059 0.29686 0.32560 0.33975 0.34372 Eigenvalues --- 0.34576 0.34913 0.35045 0.35287 0.35297 Eigenvalues --- 0.35311 0.35387 0.35425 0.35597 0.35767 Eigenvalues --- 0.35913 0.36098 0.36416 0.37568 0.40037 Eigenvalues --- 0.40959 0.41351 0.41474 0.41862 0.42356 Eigenvalues --- 0.43548 0.43764 0.44709 0.44861 0.45439 Eigenvalues --- 0.45842 0.46389 0.46610 0.47006 0.48335 Eigenvalues --- 0.48700 0.51427 0.52220 0.52470 0.53040 Eigenvalues --- 0.53707 0.54159 0.55138 0.56485 0.57366 Eigenvalues --- 0.59972 0.67447 1.26189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.33060170D-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: 0.65879 0.34121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 -0.00000 0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 -0.00000 0.00000 -0.00000 3.18198 R3 2.55214 -0.00000 -0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 0.00000 -0.00000 0.00000 0.00000 2.60019 R5 1.82756 0.00000 -0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 0.00000 -0.00000 0.00000 0.00000 2.66598 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49557 -0.00000 -0.00000 0.00000 -0.00000 2.49557 R9 2.55400 -0.00000 -0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 -0.00000 -0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 -0.00000 -0.00000 -0.00000 -0.00000 2.53760 R14 2.52656 -0.00000 0.00000 0.00000 0.00000 2.52656 R15 2.19763 -0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 0.00000 -0.00000 0.00000 -0.00000 2.92914 R19 2.05534 -0.00000 -0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R21 2.94844 -0.00000 0.00000 0.00000 0.00000 2.94844 R22 2.79021 0.00000 0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 0.00000 0.00000 -0.00000 0.00000 2.63682 R25 2.62394 0.00000 -0.00000 0.00000 -0.00000 2.62394 R26 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R27 2.64146 -0.00000 0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 0.00000 0.00000 0.00000 0.00000 2.58858 R31 2.60970 0.00000 0.00000 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1.78475 -0.00000 -0.00000 0.00000 -0.00000 1.78475 A5 1.91695 0.00000 0.00000 0.00000 0.00000 1.91695 A6 2.11052 -0.00000 -0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 0.00000 -0.00000 0.00000 0.00000 2.24793 A8 1.95546 -0.00000 0.00000 -0.00000 0.00000 1.95546 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 0.00000 -0.00000 0.00000 -0.00000 2.15096 A11 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A13 2.21985 -0.00000 -0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 0.00000 0.00000 0.00000 0.00000 2.13853 A15 1.92933 0.00000 -0.00000 0.00000 0.00000 1.92933 A16 1.88106 -0.00000 0.00000 -0.00000 0.00000 1.88106 A17 1.91698 -0.00000 -0.00000 -0.00000 -0.00000 1.91698 A18 1.92903 -0.00000 0.00000 -0.00000 0.00000 1.92903 A19 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A20 1.91761 0.00000 -0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 0.00000 -0.00000 -0.00000 -0.00000 1.82799 A22 1.95608 -0.00000 -0.00000 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0.07157 0.00000 0.00000 0.00000 0.00000 0.07158 D59 3.13624 0.00000 0.00000 -0.00000 -0.00000 3.13624 D60 -0.04810 -0.00000 -0.00000 -0.00000 -0.00000 -0.04810 D61 0.05479 -0.00000 0.00000 -0.00000 0.00000 0.05479 D62 -3.12956 -0.00000 0.00000 -0.00000 0.00000 -3.12956 D63 -3.10513 0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07873 -0.00000 0.00000 -0.00000 -0.00000 0.07873 D65 0.07982 0.00000 0.00000 0.00000 0.00000 0.07982 D66 -3.01951 0.00000 0.00000 -0.00000 0.00000 -3.01951 D67 -0.03502 -0.00000 -0.00000 0.00000 -0.00000 -0.03502 D68 3.06224 0.00000 -0.00000 0.00000 0.00000 3.06224 D69 3.04960 0.00000 -0.00000 0.00000 0.00000 3.04960 D70 -0.04037 -0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.06220 -0.00000 0.00000 -0.00000 -0.00000 0.06220 D72 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D73 -3.07063 -0.00000 -0.00000 0.00000 -0.00000 -3.07063 D74 0.00848 -0.00000 0.00000 -0.00000 0.00000 0.00848 D75 0.00557 0.00000 -0.00000 -0.00000 -0.00000 0.00556 D76 3.13509 0.00000 0.00000 0.00000 0.00000 3.13509 D77 -3.12243 -0.00000 -0.00000 -0.00000 -0.00000 -3.12244 D78 0.00709 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D79 -3.01342 -0.00000 -0.00002 0.00000 -0.00002 -3.01344 D80 0.12553 -0.00000 -0.00002 0.00000 -0.00002 0.12551 D81 0.14089 -0.00000 -0.00002 -0.00000 -0.00002 0.14087 D82 -3.00334 -0.00000 -0.00002 -0.00000 -0.00002 -3.00336 D83 -3.14070 0.00000 -0.00000 0.00000 -0.00000 -3.14070 D84 0.01126 -0.00000 -0.00000 0.00000 -0.00000 0.01126 D85 0.00354 0.00000 -0.00000 0.00000 -0.00000 0.00354 D86 -3.12769 -0.00000 -0.00000 0.00000 -0.00000 -3.12769 D87 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D88 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D89 -0.00331 0.00000 0.00000 -0.00000 0.00000 -0.00331 D90 3.14001 -0.00000 0.00000 -0.00000 0.00000 3.14001 D91 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00143 D92 -3.13951 -0.00000 -0.00000 0.00000 -0.00000 -3.13951 D93 3.13001 -0.00000 0.00000 -0.00000 0.00000 3.13002 D94 -0.00806 0.00000 0.00000 -0.00000 0.00000 -0.00806 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D97 3.13715 0.00000 0.00000 -0.00000 0.00000 3.13715 D98 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D101 3.14111 0.00000 -0.00000 0.00000 -0.00000 3.14111 D102 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 -0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.107847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180820 5.337589 7.760669 2 9 0 -0.065332 7.398002 1.234119 3 9 0 2.941064 10.139647 4.857080 4 8 0 2.665818 5.910224 5.075261 5 1 0 1.717757 5.731088 5.009071 6 7 0 4.865934 6.190710 1.581532 7 7 0 4.824221 8.209455 2.603029 8 7 0 4.673128 7.215000 3.505713 9 7 0 1.849999 7.718107 8.777659 10 7 0 -0.031878 9.146392 15.999500 11 6 0 4.939199 7.543447 1.468843 12 6 0 4.689482 6.023402 2.879548 13 6 0 4.375557 7.505607 4.883142 14 6 0 2.865277 7.303771 5.167619 15 6 0 2.033317 8.086898 4.105113 16 6 0 1.298530 7.379779 3.150198 17 6 0 0.637452 8.089850 2.156828 18 6 0 0.641854 9.487204 2.121823 19 6 0 1.402790 10.181006 3.048613 20 6 0 2.095270 9.476726 3.997752 21 6 0 2.499604 7.834536 6.496029 22 6 0 2.164474 7.109590 7.622653 23 6 0 1.772727 5.494184 9.386778 24 6 0 1.638388 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203273 6.432857 12.198621 27 6 0 0.864327 6.900220 13.459521 28 6 0 0.600943 8.264505 13.644910 29 6 0 0.679959 9.154705 12.563806 30 6 0 1.019239 8.676855 11.308205 31 6 0 0.251998 8.750669 14.943451 32 1 0 5.089526 8.052583 0.526563 33 1 0 4.570690 5.088834 3.406843 34 1 0 1.273430 6.296775 3.125136 35 1 0 0.009657 9.985065 1.385599 36 1 0 2.496898 8.912404 6.617828 37 1 0 1.634145 4.615686 10.003560 38 1 0 1.414546 5.375950 12.075089 39 1 0 0.805592 6.217438 14.300476 40 1 0 0.474710 10.209453 12.714197 41 1 0 1.082952 9.354954 10.464120 42 1 0 4.665400 8.536172 5.075207 43 1 0 4.939802 6.833738 5.533993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203218 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817899 4.495362 4.577660 0.967104 0.000000 6 N 6.791126 5.088775 5.479822 4.138276 4.676569 7 N 6.468109 5.141993 3.514636 4.007131 4.645585 8 N 5.276450 5.258006 3.657841 2.862729 3.632671 9 N 2.609708 7.789477 4.735527 4.200209 4.262392 10 N 9.342449 14.868573 11.574907 11.708516 11.641093 11 C 7.215368 5.012143 4.713061 4.565296 5.118159 12 C 5.530738 5.215862 4.889895 2.988173 3.667624 13 C 4.218688 5.748778 2.999436 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576411 3.622363 2.367116 2.465593 2.542943 16 C 5.119123 2.351980 3.637064 2.781175 2.519790 17 C 6.431171 1.350537 4.098739 4.169207 3.855659 18 C 7.168284 2.377582 3.632310 5.061028 4.858207 19 C 6.802021 3.632200 2.374563 4.893068 4.872820 20 C 5.594579 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870021 2.862617 2.397746 2.691992 22 C 1.777442 6.772635 4.175253 2.859901 2.988417 23 C 1.683833 8.571397 6.592686 4.422656 4.384457 24 C 2.564040 8.717124 6.054799 4.890528 4.884568 25 C 3.991201 9.968067 7.059942 6.348487 6.317997 26 C 4.674466 11.079764 8.405857 7.290710 7.242016 27 C 6.054080 12.270799 9.423838 8.632571 8.573524 28 C 6.759226 12.458832 9.285380 9.123882 9.068802 29 C 6.316097 11.489268 8.091745 8.399321 8.358959 30 C 5.008490 10.212687 6.888409 7.015344 6.988888 31 C 8.183021 13.779557 10.530680 10.548736 10.486096 32 H 8.256152 5.244203 5.265463 5.581640 6.070506 33 H 4.972842 5.616555 5.501780 2.662111 3.334494 34 H 4.819913 2.565333 4.533023 2.427169 2.016591 35 H 8.182572 2.592578 4.546231 6.105171 5.843242 36 H 3.766336 6.151647 2.191722 3.379516 3.649100 37 H 2.418793 9.355886 7.662143 5.198876 5.118206 38 H 4.382108 11.126786 8.781954 7.130829 7.081431 39 H 6.740509 13.148458 10.446133 9.415913 9.348732 40 H 7.154251 11.831656 8.235415 9.035356 8.998326 41 H 4.965197 9.504795 5.958793 6.588735 6.579737 42 H 4.859607 6.199130 2.364750 3.300596 4.069578 43 H 3.848185 6.622588 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001383 0.000000 10 N 15.511365 14.280231 13.489332 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440888 12 C 1.320596 2.207588 1.346200 6.761834 14.289067 13 C 3.587487 2.428089 1.438859 4.646597 12.070255 14 C 4.254592 3.351842 2.457262 3.772910 11.363028 15 C 4.241192 3.171817 2.843957 4.690660 12.118746 16 C 4.074429 3.663093 3.397271 5.664530 13.038231 17 C 4.670948 4.212177 4.344138 6.741207 13.899060 18 C 5.385317 4.399590 4.830034 6.992100 13.898201 19 C 5.483444 3.973883 4.438608 6.252027 13.071120 20 C 4.930782 3.316384 3.464515 5.099059 12.193270 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822205 1.342843 8.896296 23 C 8.424663 7.918558 6.779415 2.307126 7.766808 24 C 8.821021 7.957014 6.966191 1.336998 6.853444 25 C 10.241982 9.258557 8.326810 2.434595 5.384498 26 C 11.233713 10.408792 9.392460 3.711213 4.830688 27 C 12.553999 11.630059 10.662286 4.853897 3.507130 28 C 12.962094 11.822108 10.976679 5.054584 2.592736 29 C 12.120974 10.829842 10.087463 4.215177 3.508672 30 C 10.751100 9.511910 8.738811 2.830728 4.830483 31 C 14.366026 13.171339 12.358258 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569696 14.007941 34 H 3.911527 4.066824 3.542022 5.856931 13.250412 35 H 6.165950 5.273988 5.823753 7.947862 14.638006 36 H 6.195501 4.693526 4.159618 2.551409 9.719322 37 H 9.157277 8.823810 7.629801 3.342820 7.697677 38 H 11.076581 10.458229 9.350651 4.067968 5.631108 39 H 13.351354 12.527880 11.509991 5.817586 3.488095 40 H 12.624159 11.187223 10.554129 4.857422 3.489979 41 H 10.159910 8.781003 8.117154 2.472201 5.650379 42 H 4.212740 2.498726 2.051553 4.722697 11.907013 43 H 4.005109 3.239831 2.080960 4.566219 11.814940 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960986 3.579837 2.535609 1.560245 0.000000 16 C 4.013503 3.662180 3.533698 2.555477 1.397065 17 C 4.390547 4.605592 4.663428 3.827008 2.396720 18 C 4.761485 5.381019 5.048975 4.357507 2.798297 19 C 4.685998 5.302509 4.400068 3.861028 2.428795 20 C 4.268593 4.461588 3.141486 2.585195 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448997 22 C 6.764371 5.482017 3.542688 2.560473 3.653139 23 C 8.770389 7.150634 5.577032 4.719065 5.889487 24 C 8.956236 7.575529 5.636083 4.780663 5.808678 25 C 10.314173 9.000899 6.955688 6.149850 7.087660 26 C 11.415721 9.958234 8.045521 7.277069 8.302391 27 C 12.680484 11.284345 9.287061 8.539455 9.501562 28 C 12.945926 11.731654 9.570382 8.826929 9.648366 29 C 11.993143 10.939204 8.681564 7.931277 8.632570 30 C 10.651936 9.568372 7.342896 6.557439 7.298009 31 C 14.317552 13.140282 10.943662 10.222017 11.003784 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989264 34 H 4.211336 3.435761 3.764977 2.778445 2.177688 35 H 5.501709 6.310896 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918488 2.196932 2.685164 37 H 9.609191 7.878343 6.487346 5.668140 6.855678 38 H 11.384800 9.782759 8.063939 7.316710 8.441127 39 H 13.546063 12.064819 10.153335 9.425046 10.437797 40 H 12.389400 11.489458 9.157117 8.432594 9.002823 41 H 9.953251 9.035044 6.738593 5.952895 6.553482 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786643 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397984 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728790 5.031523 4.312030 3.016896 22 C 4.563520 5.759163 6.183086 5.561979 4.329900 23 C 6.532631 7.765212 8.366759 7.891482 6.708672 24 C 6.645356 7.774577 8.149211 7.504390 6.357115 25 C 7.960380 9.010200 9.269813 8.557440 7.478633 26 C 9.098335 10.193301 10.544481 9.889949 8.792898 27 C 10.329601 11.367390 11.631224 10.928884 9.883252 28 C 10.555015 11.489468 11.587847 10.798030 9.837182 29 C 9.599427 10.461401 10.447345 9.597639 8.688157 30 C 8.265197 9.178128 9.229772 8.404192 7.432385 31 C 11.918699 12.809489 12.848682 12.035671 11.123540 32 H 4.659160 4.741320 4.938094 4.948023 4.800303 33 H 4.002665 5.102842 6.035949 6.007839 5.072522 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942807 2.710085 37 H 7.397393 8.639121 9.318697 8.910533 7.740289 38 H 9.147812 10.312179 10.796618 10.225750 9.084223 39 H 11.221530 12.288303 12.611018 11.944494 10.882663 40 H 10.007787 10.769273 10.618284 9.710080 8.896039 41 H 7.579000 8.414871 8.354997 7.468226 6.546260 42 H 4.047062 4.994047 5.080930 4.178179 2.941278 43 H 4.386285 5.611887 6.095583 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469206 0.000000 26 C 6.013712 4.724548 3.018583 2.505791 1.402002 27 C 7.213688 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213391 4.260744 2.791762 29 C 6.470848 5.549889 4.968607 3.755173 2.422225 30 C 5.104705 4.165474 3.793286 2.476326 1.402938 31 C 8.789197 7.742402 6.617698 5.690521 4.221561 32 H 6.510742 7.733024 9.800508 9.936064 11.271898 33 H 4.622915 5.257983 6.614569 7.217872 8.666193 34 H 3.902708 4.656425 6.332583 6.672202 8.049572 35 H 6.077919 7.198086 9.343195 9.096566 10.165077 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936778 38 H 6.192569 4.836536 2.714643 2.745043 2.168160 39 H 8.148256 6.872832 5.059928 4.653361 3.406648 40 H 6.957445 6.195827 5.915262 4.625243 3.407895 41 H 4.479321 3.779587 4.067186 2.667055 2.150912 42 H 2.683599 3.844379 6.017549 5.833353 7.025831 43 H 2.807432 3.484399 5.164177 5.366653 6.685879 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408199 13.654363 13.866625 12.866785 11.541262 33 H 9.510061 10.866213 11.430739 10.747979 9.376471 34 H 9.074777 10.360069 10.723332 9.879700 8.525961 35 H 11.443966 12.491050 12.393573 11.229030 10.059263 36 H 6.242344 7.315936 7.307140 6.222108 4.923270 37 H 2.882023 4.213714 5.257454 5.297926 4.309675 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194711 9.349931 9.488594 8.505612 7.222502 43 H 7.651119 8.912234 9.309122 8.541160 7.218685 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851205 4.165214 0.000000 34 H 12.113525 4.939436 3.522840 0.000000 35 H 13.616087 5.502498 6.990102 4.269262 0.000000 36 H 8.624484 6.675666 5.406545 4.531809 5.891790 37 H 6.588698 10.656706 7.236286 7.090056 10.282920 38 H 4.579055 12.411216 9.229418 8.998305 11.725308 39 H 2.671543 14.540994 11.581060 11.185410 13.476742 40 H 2.673430 13.209353 11.385281 10.387353 11.340359 41 H 4.595656 10.793694 8.953728 7.952951 9.163435 42 H 10.812325 4.593898 3.830999 4.508119 6.114608 43 H 10.685880 5.155808 2.775915 4.419638 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592396 2.217534 0.000000 39 H 8.315433 4.660000 2.455866 0.000000 40 H 6.552655 6.323138 4.965330 4.308358 0.000000 41 H 4.121777 4.793391 4.305537 4.963725 2.482534 42 H 2.687682 6.989090 8.339868 10.265488 8.872199 43 H 3.385754 5.985328 7.572220 9.711990 9.104275 41 42 43 41 H 0.000000 42 H 6.522631 0.000000 43 H 6.748182 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400621 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566986112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119334536 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2513. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3020 2904. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 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 -0.000000427 -0.000000126 -0.000000308 2 9 -0.000000066 0.000001202 -0.000000004 3 9 0.000000450 0.000000107 0.000000311 4 8 -0.000000330 0.000000144 -0.000000237 5 1 -0.000000369 0.000000351 -0.000000249 6 7 -0.000000300 0.000000210 -0.000000207 7 7 0.000000095 0.000000083 0.000000069 8 7 -0.000000103 -0.000000023 -0.000000060 9 7 0.000000013 -0.000000216 0.000000074 10 7 0.000000350 -0.000000811 0.000000233 11 6 -0.000000043 0.000000205 -0.000000031 12 6 -0.000000326 0.000000063 -0.000000222 13 6 -0.000000014 -0.000000149 -0.000000032 14 6 -0.000000067 0.000000063 -0.000000045 15 6 0.000000089 0.000000443 0.000000073 16 6 -0.000000084 0.000000660 -0.000000053 17 6 0.000000053 0.000000906 0.000000069 18 6 0.000000335 0.000000935 0.000000256 19 6 0.000000498 0.000000667 0.000000393 20 6 0.000000367 0.000000456 0.000000284 21 6 0.000000050 0.000000000 0.000000030 22 6 -0.000000077 -0.000000112 -0.000000064 23 6 -0.000000390 -0.000000229 -0.000000274 24 6 -0.000000114 -0.000000287 -0.000000102 25 6 -0.000000019 -0.000000407 -0.000000051 26 6 -0.000000184 -0.000000522 -0.000000160 27 6 -0.000000082 -0.000000651 -0.000000091 28 6 0.000000177 -0.000000618 0.000000090 29 6 0.000000329 -0.000000481 0.000000207 30 6 0.000000229 -0.000000393 0.000000157 31 6 0.000000270 -0.000000721 0.000000177 32 1 0.000000048 0.000000306 0.000000047 33 1 -0.000000502 0.000000014 -0.000000354 34 1 -0.000000269 0.000000676 -0.000000167 35 1 0.000000415 0.000001168 0.000000329 36 1 0.000000249 -0.000000010 0.000000177 37 1 -0.000000549 -0.000000306 -0.000000413 38 1 -0.000000387 -0.000000553 -0.000000293 39 1 -0.000000212 -0.000000742 -0.000000175 40 1 0.000000532 -0.000000464 0.000000367 41 1 0.000000355 -0.000000276 0.000000249 42 1 0.000000169 -0.000000218 0.000000116 43 1 -0.000000158 -0.000000345 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001202 RMS 0.000000356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000011 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 26 66 DE= -3.05D-11 DEPred=-4.11D-12 R= 7.42D+00 Trust test= 7.42D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00316 0.00551 0.00677 0.01098 Eigenvalues --- 0.01273 0.01446 0.01564 0.01574 0.01796 Eigenvalues --- 0.01830 0.01850 0.01892 0.02018 0.02063 Eigenvalues --- 0.02080 0.02109 0.02126 0.02131 0.02167 Eigenvalues --- 0.02167 0.02183 0.02196 0.02202 0.02232 Eigenvalues --- 0.02284 0.02341 0.02430 0.02454 0.02476 Eigenvalues --- 0.02596 0.03918 0.04644 0.05423 0.05516 Eigenvalues --- 0.05695 0.06537 0.06601 0.07321 0.07402 Eigenvalues --- 0.07810 0.08446 0.09169 0.11778 0.12798 Eigenvalues --- 0.15140 0.15592 0.15849 0.15886 0.15976 Eigenvalues --- 0.16001 0.16002 0.16006 0.16026 0.16090 Eigenvalues --- 0.16151 0.16643 0.18794 0.21214 0.22010 Eigenvalues --- 0.22932 0.23062 0.23413 0.23731 0.23896 Eigenvalues --- 0.24113 0.24558 0.24755 0.24949 0.24986 Eigenvalues --- 0.25089 0.25662 0.25899 0.26090 0.26605 Eigenvalues --- 0.27038 0.29683 0.32563 0.33961 0.34370 Eigenvalues --- 0.34569 0.34914 0.35030 0.35289 0.35297 Eigenvalues --- 0.35313 0.35387 0.35423 0.35597 0.35768 Eigenvalues --- 0.35912 0.36094 0.36421 0.37397 0.40076 Eigenvalues --- 0.40962 0.41389 0.41472 0.41863 0.42356 Eigenvalues --- 0.43658 0.43734 0.44712 0.44847 0.45443 Eigenvalues --- 0.45866 0.46374 0.46610 0.47016 0.48317 Eigenvalues --- 0.48704 0.51444 0.52214 0.52513 0.53101 Eigenvalues --- 0.53692 0.54104 0.55211 0.56499 0.57458 Eigenvalues --- 0.59963 0.67381 1.26224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.04431083D-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: 0.57987 0.42013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 0.00000 0.00000 0.00000 3.35888 R2 3.18198 -0.00000 0.00000 -0.00000 0.00000 3.18198 R3 2.55214 -0.00000 0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 -0.00000 -0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 0.00000 0.00000 0.00000 0.00000 1.82756 R6 2.66598 0.00000 -0.00000 0.00000 -0.00000 2.66598 R7 2.56889 -0.00000 -0.00000 0.00000 -0.00000 2.56889 R8 2.49557 0.00000 0.00000 0.00000 0.00000 2.49557 R9 2.55400 0.00000 0.00000 -0.00000 0.00000 2.55400 R10 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R11 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 0.00000 0.00000 0.00000 0.00000 2.53760 R14 2.52656 -0.00000 -0.00000 -0.00000 -0.00000 2.52656 R15 2.19763 0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92914 -0.00000 0.00000 -0.00000 0.00000 2.92914 R19 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R20 2.06438 -0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94844 0.00000 -0.00000 0.00000 -0.00000 2.94844 R22 2.79021 0.00000 0.00000 0.00000 0.00000 2.79021 R23 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R24 2.63682 0.00000 -0.00000 0.00000 0.00000 2.63682 R25 2.62394 -0.00000 0.00000 -0.00000 0.00000 2.62394 R26 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R27 2.64146 0.00000 0.00000 0.00000 0.00000 2.64146 R28 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R29 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R30 2.58858 -0.00000 -0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 -0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R33 2.65719 -0.00000 -0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 -0.00000 -0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 -0.00000 -0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 -0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 -0.00000 0.00000 -0.00000 0.00000 2.62065 R39 2.05011 -0.00000 0.00000 -0.00000 0.00000 2.05011 R40 2.64900 0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R42 2.65066 0.00000 0.00000 0.00000 0.00000 2.65066 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61847 -0.00000 0.00000 -0.00000 0.00000 2.61847 R45 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R46 2.04960 -0.00000 0.00000 -0.00000 0.00000 2.04960 A1 1.55084 -0.00000 -0.00000 -0.00000 -0.00000 1.55084 A2 1.90292 -0.00000 -0.00000 -0.00000 -0.00000 1.90292 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78475 -0.00000 0.00000 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-0.00095 D96 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D97 3.13715 -0.00000 -0.00000 -0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D99 0.00118 -0.00000 0.00000 -0.00000 0.00000 0.00118 D100 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D101 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 -0.00000 -0.00000 0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 -0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.312101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180818 5.337589 7.760668 2 9 0 -0.065331 7.398008 1.234118 3 9 0 2.941068 10.139647 4.857081 4 8 0 2.665815 5.910224 5.075260 5 1 0 1.717754 5.731090 5.009071 6 7 0 4.865932 6.190707 1.581531 7 7 0 4.824222 8.209452 2.603030 8 7 0 4.673128 7.214997 3.505713 9 7 0 1.849999 7.718108 8.777659 10 7 0 -0.031879 9.146391 15.999500 11 6 0 4.939199 7.543445 1.468843 12 6 0 4.689479 6.023400 2.879548 13 6 0 4.375557 7.505605 4.883143 14 6 0 2.865276 7.303770 5.167619 15 6 0 2.033318 8.086899 4.105113 16 6 0 1.298530 7.379782 3.150198 17 6 0 0.637453 8.089854 2.156827 18 6 0 0.641858 9.487208 2.121823 19 6 0 1.402794 10.181008 3.048613 20 6 0 2.095273 9.476728 3.997753 21 6 0 2.499604 7.834536 6.496029 22 6 0 2.164474 7.109590 7.622653 23 6 0 1.772725 5.494184 9.386778 24 6 0 1.638388 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203284 6.432859 12.198623 27 6 0 0.864338 6.900222 13.459523 28 6 0 0.600943 8.264505 13.644910 29 6 0 0.679948 9.154703 12.563804 30 6 0 1.019228 8.676853 11.308203 31 6 0 0.251997 8.750668 14.943451 32 1 0 5.089527 8.052581 0.526564 33 1 0 4.570685 5.088832 3.406843 34 1 0 1.273429 6.296777 3.125135 35 1 0 0.009662 9.985070 1.385599 36 1 0 2.496899 8.912404 6.617829 37 1 0 1.634142 4.615686 10.003560 38 1 0 1.414566 5.375954 12.075093 39 1 0 0.805612 6.217441 14.300480 40 1 0 0.474690 10.209450 12.714193 41 1 0 1.082933 9.354951 10.464116 42 1 0 4.665401 8.536169 5.075208 43 1 0 4.939800 6.833735 5.533993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203219 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817899 4.495362 4.577660 0.967104 0.000000 6 N 6.791125 5.088774 5.479822 4.138276 4.676569 7 N 6.468108 5.141993 3.514636 4.007131 4.645585 8 N 5.276449 5.258006 3.657841 2.862729 3.632671 9 N 2.609708 7.789478 4.735527 4.200209 4.262392 10 N 9.342449 14.868574 11.574908 11.708516 11.641092 11 C 7.215367 5.012142 4.713061 4.565296 5.118159 12 C 5.530737 5.215861 4.889894 2.988173 3.667624 13 C 4.218688 5.748778 2.999436 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576412 3.622363 2.367116 2.465593 2.542943 16 C 5.119123 2.351980 3.637064 2.781175 2.519791 17 C 6.431171 1.350537 4.098739 4.169207 3.855660 18 C 7.168285 2.377582 3.632310 5.061028 4.858207 19 C 6.802021 3.632200 2.374563 4.893068 4.872820 20 C 5.594579 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870022 2.862617 2.397746 2.691991 22 C 1.777442 6.772636 4.175253 2.859901 2.988416 23 C 1.683833 8.571398 6.592686 4.422656 4.384457 24 C 2.564040 8.717125 6.054799 4.890528 4.884568 25 C 3.991201 9.968068 7.059942 6.348487 6.317997 26 C 4.674466 11.079769 8.405856 7.290709 7.242017 27 C 6.054080 12.270803 9.423837 8.632571 8.573525 28 C 6.759226 12.458832 9.285380 9.123882 9.068802 29 C 6.316096 11.489265 8.091747 8.399321 8.358956 30 C 5.008490 10.212683 6.888411 7.015344 6.988885 31 C 8.183020 13.779558 10.530681 10.548736 10.486096 32 H 8.256151 5.244203 5.265462 5.581640 6.070506 33 H 4.972841 5.616554 5.501779 2.662111 3.334494 34 H 4.819913 2.565333 4.533023 2.427169 2.016592 35 H 8.182573 2.592578 4.546231 6.105171 5.843242 36 H 3.766336 6.151647 2.191722 3.379516 3.649099 37 H 2.418793 9.355887 7.662143 5.198876 5.118206 38 H 4.382108 11.126793 8.781951 7.130829 7.081433 39 H 6.740509 13.148464 10.446131 9.415913 9.348733 40 H 7.154250 11.831651 8.235418 9.035356 8.998323 41 H 4.965196 9.504789 5.958797 6.588735 6.579733 42 H 4.859606 6.199130 2.364750 3.300596 4.069578 43 H 3.848184 6.622588 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001383 0.000000 10 N 15.511365 14.280231 13.489333 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440889 12 C 1.320596 2.207588 1.346200 6.761834 14.289067 13 C 3.587487 2.428089 1.438859 4.646596 12.070256 14 C 4.254592 3.351842 2.457262 3.772910 11.363028 15 C 4.241192 3.171817 2.843956 4.690661 12.118746 16 C 4.074428 3.663093 3.397271 5.664531 13.038232 17 C 4.670948 4.212177 4.344138 6.741207 13.899060 18 C 5.385316 4.399590 4.830034 6.992101 13.898202 19 C 5.483443 3.973883 4.438608 6.252027 13.071121 20 C 4.930781 3.316384 3.464515 5.099060 12.193270 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822204 1.342843 8.896296 23 C 8.424663 7.918558 6.779414 2.307126 7.766808 24 C 8.821021 7.957014 6.966190 1.336998 6.853444 25 C 10.241982 9.258557 8.326809 2.434595 5.384498 26 C 11.233711 10.408789 9.392457 3.711213 4.830688 27 C 12.553997 11.630057 10.662284 4.853897 3.507130 28 C 12.962094 11.822108 10.976679 5.054584 2.592736 29 C 12.120975 10.829845 10.087465 4.215177 3.508672 30 C 10.751102 9.511913 8.738813 2.830729 4.830483 31 C 14.366026 13.171339 12.358258 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335146 33 H 2.152455 3.232440 2.130927 6.569695 14.007941 34 H 3.911527 4.066824 3.542022 5.856931 13.250411 35 H 6.165949 5.273988 5.823753 7.947862 14.638006 36 H 6.195501 4.693526 4.159618 2.551409 9.719323 37 H 9.157277 8.823809 7.629801 3.342820 7.697676 38 H 11.076578 10.458224 9.350645 4.067967 5.631108 39 H 13.351351 12.527877 11.509987 5.817585 3.488095 40 H 12.624161 11.187227 10.554133 4.857423 3.489979 41 H 10.159913 8.781008 8.117159 2.472202 5.650379 42 H 4.212740 2.498726 2.051553 4.722696 11.907014 43 H 4.005109 3.239831 2.080960 4.566219 11.814940 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579837 2.535609 1.560245 0.000000 16 C 4.013503 3.662180 3.533698 2.555477 1.397065 17 C 4.390547 4.605591 4.663428 3.827008 2.396720 18 C 4.761485 5.381018 5.048975 4.357507 2.798297 19 C 4.685997 5.302508 4.400068 3.861028 2.428795 20 C 4.268592 4.461587 3.141486 2.585195 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448997 22 C 6.764371 5.482017 3.542688 2.560473 3.653139 23 C 8.770388 7.150634 5.577031 4.719065 5.889487 24 C 8.956235 7.575528 5.636082 4.780663 5.808679 25 C 10.314173 9.000898 6.955687 6.149850 7.087660 26 C 11.415719 9.958232 8.045518 7.277069 8.302392 27 C 12.680482 11.284343 9.287058 8.539454 9.501563 28 C 12.945926 11.731654 9.570382 8.826929 9.648366 29 C 11.993145 10.939205 8.681567 7.931278 8.632570 30 C 10.651938 9.568374 7.342899 6.557440 7.298008 31 C 14.317553 13.140282 10.943662 10.222017 11.003784 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303741 3.989264 34 H 4.211336 3.435760 3.764977 2.778445 2.177688 35 H 5.501708 6.310896 6.118954 5.444959 3.885099 36 H 5.860967 5.208502 2.918488 2.196932 2.685164 37 H 9.609191 7.878343 6.487346 5.668140 6.855679 38 H 11.384796 9.782754 8.063933 7.316709 8.441128 39 H 13.546060 12.064815 10.153330 9.425045 10.437799 40 H 12.389403 11.489461 9.157122 8.432595 9.002822 41 H 9.953254 9.035048 6.738599 5.952896 6.553480 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728791 5.031523 4.312030 3.016896 22 C 4.563521 5.759163 6.183087 5.561979 4.329900 23 C 6.532632 7.765213 8.366760 7.891483 6.708672 24 C 6.645357 7.774577 8.149212 7.504391 6.357115 25 C 7.960381 9.010201 9.269814 8.557441 7.478633 26 C 9.098337 10.193305 10.544485 9.889950 8.792898 27 C 10.329603 11.367394 11.631227 10.928886 9.883253 28 C 10.555015 11.489468 11.587848 10.798031 9.837182 29 C 9.599426 10.461399 10.447343 9.597639 8.688157 30 C 8.265195 9.178126 9.229770 8.404191 7.432385 31 C 11.918700 12.809489 12.848682 12.035672 11.123540 32 H 4.659159 4.741319 4.938093 4.948023 4.800302 33 H 4.002664 5.102841 6.035949 6.007839 5.072521 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942806 2.710085 37 H 7.397394 8.639122 9.318698 8.910534 7.740290 38 H 9.147816 10.312184 10.796623 10.225753 9.084224 39 H 11.221533 12.288308 12.611022 11.944497 10.882664 40 H 10.007784 10.769269 10.618281 9.710079 8.896039 41 H 7.578996 8.414866 8.354992 7.468224 6.546260 42 H 4.047062 4.994047 5.080930 4.178179 2.941278 43 H 4.386285 5.611887 6.095583 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469205 0.000000 26 C 6.013712 4.724548 3.018584 2.505791 1.402002 27 C 7.213688 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213390 4.260744 2.791761 29 C 6.470849 5.549889 4.968607 3.755172 2.422225 30 C 5.104706 4.165474 3.793285 2.476326 1.402938 31 C 8.789197 7.742402 6.617697 5.690521 4.221561 32 H 6.510742 7.733024 9.800508 9.936064 11.271898 33 H 4.622915 5.257983 6.614569 7.217871 8.666192 34 H 3.902708 4.656425 6.332584 6.672202 8.049572 35 H 6.077919 7.198086 9.343196 9.096567 10.165078 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936777 38 H 6.192567 4.836535 2.714644 2.745042 2.168160 39 H 8.148255 6.872831 5.059929 4.653361 3.406648 40 H 6.957446 6.195827 5.915261 4.625243 3.407895 41 H 4.479323 3.779588 4.067185 2.667055 2.150912 42 H 2.683599 3.844379 6.017548 5.833352 7.025830 43 H 2.807432 3.484399 5.164176 5.366652 6.685878 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421206 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408197 13.654361 13.866625 12.866787 11.541264 33 H 9.510058 10.866211 11.430738 10.747981 9.376473 34 H 9.074780 10.360071 10.723332 9.879698 8.525959 35 H 11.443969 12.491053 12.393574 11.229028 10.059261 36 H 6.242343 7.315936 7.307140 6.222109 4.923272 37 H 2.882024 4.213714 5.257453 5.297925 4.309674 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194707 9.349928 9.488594 8.505616 7.222506 43 H 7.651114 8.912230 9.309122 8.541164 7.218689 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851205 4.165214 0.000000 34 H 12.113526 4.939436 3.522839 0.000000 35 H 13.616088 5.502498 6.990101 4.269262 0.000000 36 H 8.624485 6.675666 5.406545 4.531808 5.891790 37 H 6.588697 10.656706 7.236286 7.090057 10.282921 38 H 4.579055 12.411212 9.229414 8.998309 11.725314 39 H 2.671543 14.540991 11.581057 11.185414 13.476748 40 H 2.673430 13.209357 11.385284 10.387349 11.340355 41 H 4.595656 10.793697 8.953731 7.952946 9.163429 42 H 10.812325 4.593898 3.830999 4.508119 6.114608 43 H 10.685880 5.155808 2.775915 4.419638 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592393 2.217537 0.000000 39 H 8.315432 4.660001 2.455866 0.000000 40 H 6.552657 6.323136 4.965330 4.308358 0.000000 41 H 4.121780 4.793389 4.305537 4.963725 2.482534 42 H 2.687682 6.989089 8.339861 10.265482 8.872205 43 H 3.385754 5.985327 7.572211 9.711984 9.104281 41 42 43 41 H 0.000000 42 H 6.522639 0.000000 43 H 6.748190 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400621 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567101825 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119450195 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 2328 25. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3317 2662. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 4 cycles NFock= 4 Conv=0.54D-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 -0.000000426 -0.000000134 -0.000000297 2 9 -0.000000064 0.000001204 -0.000000001 3 9 0.000000486 0.000000139 0.000000353 4 8 -0.000000319 0.000000154 -0.000000230 5 1 -0.000000379 0.000000343 -0.000000249 6 7 -0.000000299 0.000000212 -0.000000204 7 7 0.000000093 0.000000087 0.000000060 8 7 -0.000000093 -0.000000017 -0.000000058 9 7 0.000000028 -0.000000193 0.000000051 10 7 0.000000358 -0.000000819 0.000000212 11 6 -0.000000044 0.000000200 -0.000000022 12 6 -0.000000324 0.000000056 -0.000000238 13 6 -0.000000030 -0.000000155 -0.000000027 14 6 -0.000000052 0.000000086 -0.000000074 15 6 0.000000078 0.000000394 0.000000077 16 6 -0.000000078 0.000000672 -0.000000043 17 6 0.000000069 0.000000958 0.000000076 18 6 0.000000346 0.000000951 0.000000286 19 6 0.000000453 0.000000612 0.000000336 20 6 0.000000330 0.000000443 0.000000240 21 6 0.000000048 -0.000000002 0.000000023 22 6 -0.000000094 -0.000000105 -0.000000046 23 6 -0.000000388 -0.000000244 -0.000000272 24 6 -0.000000122 -0.000000303 -0.000000113 25 6 -0.000000025 -0.000000409 -0.000000034 26 6 -0.000000185 -0.000000525 -0.000000171 27 6 -0.000000080 -0.000000686 -0.000000097 28 6 0.000000178 -0.000000627 0.000000075 29 6 0.000000338 -0.000000455 0.000000186 30 6 0.000000239 -0.000000395 0.000000146 31 6 0.000000249 -0.000000694 0.000000251 32 1 0.000000049 0.000000307 0.000000047 33 1 -0.000000500 0.000000014 -0.000000352 34 1 -0.000000268 0.000000682 -0.000000167 35 1 0.000000428 0.000001157 0.000000344 36 1 0.000000250 -0.000000004 0.000000178 37 1 -0.000000547 -0.000000310 -0.000000409 38 1 -0.000000397 -0.000000553 -0.000000292 39 1 -0.000000222 -0.000000743 -0.000000168 40 1 0.000000538 -0.000000457 0.000000374 41 1 0.000000362 -0.000000274 0.000000252 42 1 0.000000170 -0.000000220 0.000000116 43 1 -0.000000153 -0.000000346 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001204 RMS 0.000000357 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 0.000000010 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 26 67 DE= -5.91D-12 DEPred=-1.31D-12 R= 4.51D+00 Trust test= 4.51D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00327 0.00551 0.00662 0.01094 Eigenvalues --- 0.01270 0.01451 0.01568 0.01588 0.01796 Eigenvalues --- 0.01831 0.01861 0.01890 0.02020 0.02063 Eigenvalues --- 0.02079 0.02110 0.02126 0.02132 0.02167 Eigenvalues --- 0.02169 0.02184 0.02196 0.02202 0.02244 Eigenvalues --- 0.02286 0.02339 0.02431 0.02454 0.02476 Eigenvalues --- 0.02597 0.03910 0.04644 0.05424 0.05528 Eigenvalues --- 0.05692 0.06537 0.06607 0.07319 0.07428 Eigenvalues --- 0.07827 0.08446 0.09179 0.11752 0.12803 Eigenvalues --- 0.15159 0.15607 0.15850 0.15890 0.15977 Eigenvalues --- 0.16001 0.16003 0.16007 0.16028 0.16093 Eigenvalues --- 0.16151 0.16688 0.18898 0.21208 0.22009 Eigenvalues --- 0.22933 0.23066 0.23424 0.23733 0.23879 Eigenvalues --- 0.24113 0.24571 0.24756 0.24951 0.24989 Eigenvalues --- 0.25092 0.25666 0.25900 0.26083 0.26613 Eigenvalues --- 0.27046 0.29689 0.32570 0.33977 0.34371 Eigenvalues --- 0.34583 0.34913 0.35039 0.35288 0.35298 Eigenvalues --- 0.35312 0.35387 0.35421 0.35599 0.35770 Eigenvalues --- 0.35917 0.36100 0.36427 0.37518 0.40101 Eigenvalues --- 0.40991 0.41357 0.41482 0.41861 0.42356 Eigenvalues --- 0.43615 0.43746 0.44708 0.44838 0.45441 Eigenvalues --- 0.45855 0.46383 0.46610 0.47013 0.48341 Eigenvalues --- 0.48701 0.51430 0.52223 0.52483 0.53093 Eigenvalues --- 0.53709 0.54121 0.55144 0.56494 0.57422 Eigenvalues --- 0.59970 0.67465 1.26207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-8.35729226D-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= 3.42874581D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 -0.00000 0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 0.00000 0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 0.00000 0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 -0.00000 0.00000 0.00000 0.00000 2.66598 R7 2.56889 -0.00000 0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 -0.00000 0.00000 0.00000 0.00000 2.49557 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R11 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.53760 0.00000 0.00000 -0.00000 -0.00000 2.53760 R14 2.52656 -0.00000 0.00000 0.00000 0.00000 2.52656 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92914 -0.00000 0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R21 2.94844 0.00000 0.00000 0.00000 0.00000 2.94844 R22 2.79021 0.00000 0.00000 0.00000 0.00000 2.79021 R23 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R24 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62394 -0.00000 0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64146 -0.00000 0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65719 -0.00000 0.00000 0.00000 0.00000 2.65719 R34 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 -0.00000 0.00000 0.00000 0.00000 2.77640 R36 2.64940 -0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65117 -0.00000 0.00000 0.00000 0.00000 2.65117 R38 2.62065 0.00000 0.00000 -0.00000 -0.00000 2.62065 R39 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R40 2.64900 0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R42 2.65066 0.00000 0.00000 0.00000 0.00000 2.65066 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90292 -0.00000 0.00000 0.00000 0.00000 1.90292 A3 1.78723 0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 -0.00000 0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 -0.00000 0.00000 0.00000 0.00000 1.91695 A6 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A7 2.24793 0.00000 0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 -0.00000 0.00000 0.00000 0.00000 1.95546 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A12 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A13 2.21985 0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 0.00000 0.00000 0.00000 0.00000 1.88106 A17 1.91698 0.00000 0.00000 -0.00000 -0.00000 1.91698 A18 1.92903 -0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A20 1.91761 0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 0.00000 0.00000 -0.00000 -0.00000 1.82799 A22 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A23 1.95948 0.00000 0.00000 0.00000 0.00000 1.95948 A24 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A25 1.93866 -0.00000 0.00000 0.00000 0.00000 1.93866 A26 1.87569 0.00000 0.00000 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0.00000 0.00000 0.00335 D9 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D10 -0.01073 -0.00000 0.00000 -0.00000 -0.00000 -0.01073 D11 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D12 -0.01168 0.00000 0.00000 -0.00000 -0.00000 -0.01169 D13 -3.03076 0.00000 0.00000 -0.00000 -0.00000 -3.03076 D14 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12731 -0.00000 0.00000 0.00000 0.00000 -3.12731 D16 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D17 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D18 3.02153 -0.00000 0.00000 0.00000 0.00000 3.02153 D19 -0.11977 -0.00000 0.00000 -0.00000 -0.00000 -0.11977 D20 1.75482 -0.00000 0.00000 -0.00000 -0.00000 1.75482 D21 -0.35506 0.00000 0.00000 -0.00000 -0.00000 -0.35507 D22 -2.44382 -0.00000 0.00000 -0.00000 -0.00000 -2.44382 D23 -1.23873 -0.00000 0.00000 -0.00000 -0.00000 -1.23873 D24 2.93458 0.00000 0.00000 -0.00000 -0.00000 2.93458 D25 0.84582 -0.00000 0.00000 -0.00000 -0.00000 0.84582 D26 0.01281 -0.00000 0.00000 -0.00000 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1.00138 D45 0.14492 -0.00000 0.00000 -0.00000 -0.00000 0.14491 D46 -3.00558 -0.00000 0.00000 -0.00000 -0.00000 -3.00558 D47 -1.89534 -0.00000 0.00000 -0.00000 -0.00000 -1.89534 D48 1.23735 -0.00000 0.00000 -0.00000 -0.00000 1.23735 D49 2.30363 -0.00000 0.00000 -0.00000 -0.00000 2.30363 D50 -0.84687 -0.00000 0.00000 -0.00000 -0.00000 -0.84687 D51 -3.06592 -0.00000 0.00000 -0.00000 -0.00000 -3.06592 D52 0.01342 -0.00000 0.00000 -0.00000 -0.00000 0.01342 D53 -0.02616 -0.00000 0.00000 -0.00000 -0.00000 -0.02616 D54 3.05318 0.00000 0.00000 -0.00000 -0.00000 3.05318 D55 0.01758 0.00000 0.00000 0.00000 0.00000 0.01758 D56 3.10871 0.00000 0.00000 0.00000 0.00000 3.10871 D57 -3.01955 -0.00000 0.00000 0.00000 0.00000 -3.01955 D58 0.07157 0.00000 0.00000 0.00000 0.00000 0.07158 D59 3.13624 0.00000 0.00000 -0.00000 -0.00000 3.13624 D60 -0.04810 -0.00000 0.00000 -0.00000 -0.00000 -0.04810 D61 0.05479 -0.00000 0.00000 0.00000 0.00000 0.05479 D62 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D63 -3.10513 0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07873 -0.00000 0.00000 0.00000 0.00000 0.07873 D65 0.07982 0.00000 0.00000 0.00000 0.00000 0.07982 D66 -3.01951 0.00000 0.00000 0.00000 0.00000 -3.01951 D67 -0.03502 -0.00000 0.00000 -0.00000 -0.00000 -0.03502 D68 3.06224 -0.00000 0.00000 -0.00000 -0.00000 3.06224 D69 3.04960 0.00000 0.00000 -0.00000 -0.00000 3.04960 D70 -0.04037 -0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.06220 -0.00000 0.00000 -0.00000 -0.00000 0.06220 D72 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D73 -3.07063 -0.00000 0.00000 -0.00000 -0.00000 -3.07063 D74 0.00848 -0.00000 0.00000 0.00000 0.00000 0.00848 D75 0.00556 0.00000 0.00000 -0.00000 -0.00000 0.00556 D76 3.13509 0.00000 0.00000 0.00000 0.00000 3.13509 D77 -3.12244 -0.00000 0.00000 -0.00000 -0.00000 -3.12244 D78 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D79 -3.01343 -0.00000 0.00000 -0.00004 -0.00004 -3.01347 D80 0.12552 -0.00000 0.00000 -0.00004 -0.00004 0.12548 D81 0.14088 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-0.00000 -0.00000 0.00118 D100 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D101 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D102 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.356603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180829 5.337590 7.760670 2 9 0 -0.065334 7.397986 1.234123 3 9 0 2.941053 10.139649 4.857077 4 8 0 2.665828 5.910225 5.075262 5 1 0 1.717768 5.731084 5.009073 6 7 0 4.865940 6.190717 1.581532 7 7 0 4.824216 8.209463 2.603026 8 7 0 4.673130 7.215008 3.505712 9 7 0 1.849999 7.718107 8.777659 10 7 0 -0.031877 9.146394 15.999500 11 6 0 4.939196 7.543455 1.468841 12 6 0 4.689490 6.023410 2.879549 13 6 0 4.375559 7.505616 4.883141 14 6 0 2.865280 7.303772 5.167619 15 6 0 2.033315 8.086894 4.105114 16 6 0 1.298530 7.379771 3.150200 17 6 0 0.637447 8.089838 2.156830 18 6 0 0.641842 9.487192 2.121824 19 6 0 1.402776 10.180998 3.048612 20 6 0 2.095261 9.476723 3.997752 21 6 0 2.499605 7.834537 6.496029 22 6 0 2.164477 7.109590 7.622654 23 6 0 1.772733 5.494184 9.386779 24 6 0 1.638390 6.841802 9.765017 25 6 0 1.282458 7.313118 11.110283 26 6 0 1.203237 6.432851 12.198614 27 6 0 0.864291 6.900215 13.459514 28 6 0 0.600943 8.264506 13.644909 29 6 0 0.679994 9.154711 12.563812 30 6 0 1.019274 8.676860 11.308211 31 6 0 0.251998 8.750670 14.943451 32 1 0 5.089520 8.052590 0.526561 33 1 0 4.570704 5.088842 3.406845 34 1 0 1.273436 6.296766 3.125139 35 1 0 0.009642 9.985049 1.385601 36 1 0 2.496895 8.912405 6.617828 37 1 0 1.634156 4.615685 10.003561 38 1 0 1.414479 5.375939 12.075077 39 1 0 0.805528 6.217429 14.300463 40 1 0 0.474773 10.209464 12.714208 41 1 0 1.083015 9.354963 10.464132 42 1 0 4.665396 8.536183 5.075204 43 1 0 4.939807 6.833751 5.533992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203215 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243982 0.000000 5 H 2.817898 4.495360 4.577660 0.967104 0.000000 6 N 6.791126 5.088777 5.479822 4.138275 4.676568 7 N 6.468110 5.141993 3.514636 4.007130 4.645583 8 N 5.276451 5.258007 3.657841 2.862728 3.632670 9 N 2.609708 7.789475 4.735528 4.200209 4.262392 10 N 9.342450 14.868571 11.574905 11.708517 11.641095 11 C 7.215368 5.012143 4.713061 4.565295 5.118157 12 C 5.530739 5.215864 4.889895 2.988173 3.667623 13 C 4.218691 5.748778 2.999435 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576410 3.622363 2.367116 2.465593 2.542942 16 C 5.119120 2.351980 3.637064 2.781175 2.519789 17 C 6.431167 1.350537 4.098739 4.169207 3.855658 18 C 7.168281 2.377582 3.632310 5.061028 4.858206 19 C 6.802019 3.632200 2.374563 4.893068 4.872819 20 C 5.594578 4.077618 1.375963 3.769149 3.898087 21 C 2.817034 5.870021 2.862617 2.397746 2.691992 22 C 1.777442 6.772633 4.175253 2.859901 2.988417 23 C 1.683833 8.571392 6.592686 4.422656 4.384456 24 C 2.564040 8.717120 6.054799 4.890528 4.884568 25 C 3.991201 9.968063 7.059942 6.348487 6.317997 26 C 4.674466 11.079749 8.405862 7.290710 7.242011 27 C 6.054080 12.270785 9.423841 8.632571 8.573520 28 C 6.759227 12.458829 9.285379 9.123883 9.068804 29 C 6.316098 11.489276 8.091740 8.399322 8.358964 30 C 5.008491 10.212696 6.888404 7.015345 6.988894 31 C 8.183022 13.779555 10.530679 10.548737 10.486098 32 H 8.256152 5.244203 5.265463 5.581639 6.070504 33 H 4.972843 5.616557 5.501780 2.662112 3.334494 34 H 4.819910 2.565333 4.533023 2.427169 2.016590 35 H 8.182569 2.592578 4.546231 6.105171 5.843241 36 H 3.766336 6.151647 2.191722 3.379516 3.649100 37 H 2.418792 9.355881 7.662143 5.198875 5.118204 38 H 4.382108 11.126761 8.781963 7.130830 7.081421 39 H 6.740510 13.148436 10.446139 9.415914 9.348725 40 H 7.154252 11.831673 8.235406 9.035357 8.998335 41 H 4.965198 9.504816 5.958783 6.588735 6.579748 42 H 4.859609 6.199130 2.364750 3.300596 4.069578 43 H 3.848189 6.622589 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871207 6.001384 0.000000 10 N 15.511365 14.280230 13.489332 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440888 12 C 1.320596 2.207588 1.346200 6.761835 14.289067 13 C 3.587487 2.428089 1.438859 4.646598 12.070255 14 C 4.254592 3.351842 2.457262 3.772911 11.363028 15 C 4.241193 3.171816 2.843957 4.690659 12.118744 16 C 4.074430 3.663092 3.397272 5.664528 13.038230 17 C 4.670950 4.212177 4.344139 6.741205 13.899058 18 C 5.385319 4.399590 4.830035 6.992098 13.898198 19 C 5.483446 3.973883 4.438609 6.252025 13.071117 20 C 4.930783 3.316384 3.464515 5.099058 12.193268 21 C 5.696839 4.549710 3.748336 2.375159 9.921962 22 C 6.681122 5.786242 4.822205 1.342842 8.896296 23 C 8.424664 7.918560 6.779417 2.307126 7.766810 24 C 8.821022 7.957016 6.966193 1.336998 6.853445 25 C 10.241983 9.258558 8.326811 2.434595 5.384498 26 C 11.233720 10.408801 9.392469 3.711215 4.830689 27 C 12.554005 11.630067 10.662295 4.853899 3.507131 28 C 12.962094 11.822108 10.976679 5.054584 2.592737 29 C 12.120969 10.829835 10.087456 4.215175 3.508672 30 C 10.751095 9.511902 8.738803 2.830726 4.830483 31 C 14.366026 13.171338 12.358258 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335144 33 H 2.152455 3.232440 2.130927 6.569696 14.007942 34 H 3.911528 4.066823 3.542022 5.856929 13.250411 35 H 6.165953 5.273988 5.823754 7.947859 14.638002 36 H 6.195501 4.693526 4.159618 2.551410 9.719321 37 H 9.157277 8.823811 7.629802 3.342820 7.697680 38 H 11.076594 10.458246 9.350669 4.067972 5.631108 39 H 13.351363 12.527893 11.510004 5.817588 3.488095 40 H 12.624150 11.187209 10.554116 4.857420 3.489979 41 H 10.159900 8.780987 8.117139 2.472196 5.650379 42 H 4.212740 2.498726 2.051553 4.722698 11.907013 43 H 4.005108 3.239831 2.080960 4.566221 11.814940 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194110 1.550036 0.000000 15 C 3.960986 3.579839 2.535610 1.560245 0.000000 16 C 4.013503 3.662182 3.533698 2.555477 1.397065 17 C 4.390548 4.605594 4.663428 3.827008 2.396720 18 C 4.761487 5.381021 5.048975 4.357507 2.798297 19 C 4.685999 5.302510 4.400068 3.861028 2.428795 20 C 4.268593 4.461589 3.141486 2.585196 1.395345 21 C 5.595440 4.599425 2.495756 1.476517 2.448997 22 C 6.764371 5.482018 3.542689 2.560474 3.653138 23 C 8.770390 7.150636 5.577034 4.719065 5.889485 24 C 8.956237 7.575530 5.636085 4.780664 5.808677 25 C 10.314174 9.000900 6.955690 6.149850 7.087659 26 C 11.415729 9.958242 8.045533 7.277072 8.302387 27 C 12.680490 11.284352 9.287070 8.539457 9.501559 28 C 12.945926 11.731655 9.570382 8.826929 9.648364 29 C 11.993137 10.939198 8.681556 7.931275 8.632571 30 C 10.651930 9.568366 7.342887 6.557437 7.298010 31 C 14.317552 13.140282 10.943662 10.222017 11.003783 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989266 34 H 4.211336 3.435762 3.764977 2.778445 2.177688 35 H 5.501711 6.310899 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918487 2.196932 2.685164 37 H 9.609191 7.878344 6.487348 5.668140 6.855676 38 H 11.384814 9.782773 8.063960 7.316716 8.441122 39 H 13.546073 12.064829 10.153350 9.425050 10.437793 40 H 12.389389 11.489448 9.157102 8.432590 9.002825 41 H 9.953238 9.035032 6.738574 5.952890 6.553486 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786643 1.092422 2.158428 3.472717 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583847 4.728790 5.031522 4.312029 3.016895 22 C 4.563519 5.759161 6.183084 5.561977 4.329899 23 C 6.532627 7.765208 8.366755 7.891480 6.708670 24 C 6.645353 7.774573 8.149208 7.504388 6.357113 25 C 7.960378 9.010197 9.269809 8.557438 7.478632 26 C 9.098326 10.193289 10.544470 9.889942 8.792895 27 C 10.329593 11.367380 11.631214 10.928878 9.883249 28 C 10.555013 11.489465 11.587844 10.798027 9.837180 29 C 9.599432 10.461407 10.447349 9.597641 8.688156 30 C 8.265202 9.178135 9.229778 8.404194 7.432385 31 C 11.918698 12.809486 12.848679 12.035668 11.123538 32 H 4.659159 4.741320 4.938095 4.948024 4.800303 33 H 4.002667 5.102844 6.035952 6.007841 5.072523 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942807 2.710086 37 H 7.397389 8.639117 9.318693 8.910531 7.740287 38 H 9.147799 10.312160 10.796602 10.225742 9.084221 39 H 11.221518 12.288287 12.611003 11.944486 10.882660 40 H 10.007796 10.769285 10.618295 9.710084 8.896038 41 H 7.579012 8.414888 8.355011 7.468233 6.546261 42 H 4.047062 4.994047 5.080931 4.178179 2.941278 43 H 4.386286 5.611887 6.095584 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800486 3.603184 2.553303 1.469206 0.000000 26 C 6.013715 4.724550 3.018583 2.505792 1.402003 27 C 7.213690 5.983582 4.403335 3.775175 2.421619 28 C 7.409203 6.328193 5.213392 4.260745 2.791762 29 C 6.470845 5.549888 4.968609 3.755173 2.422225 30 C 5.104702 4.165472 3.793288 2.476326 1.402938 31 C 8.789196 7.742402 6.617699 5.690521 4.221562 32 H 6.510742 7.733024 9.800509 9.936065 11.271899 33 H 4.622916 5.257984 6.614571 7.217873 8.666194 34 H 3.902708 4.656423 6.332580 6.672199 8.049570 35 H 6.077918 7.198084 9.343190 9.096562 10.165073 36 H 1.084731 2.090530 4.458221 3.863836 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936779 38 H 6.192574 4.836540 2.714641 2.745044 2.168161 39 H 8.148260 6.872833 5.059928 4.653362 3.406648 40 H 6.957440 6.195824 5.915264 4.625243 3.407895 41 H 4.479315 3.779584 4.067188 2.667055 2.150912 42 H 2.683599 3.844380 6.017552 5.833356 7.025833 43 H 2.807432 3.484401 5.164181 5.366656 6.685882 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408206 13.654369 13.866625 12.866779 11.541256 33 H 9.510068 10.866219 11.430740 10.747975 9.376466 34 H 9.074767 10.360061 10.723331 9.879705 8.525967 35 H 11.443952 12.491037 12.393569 11.229036 10.059270 36 H 6.242348 7.315939 7.307139 6.222103 4.923265 37 H 2.882021 4.213714 5.257456 5.297931 4.309679 38 H 1.084872 2.131382 3.386744 3.880392 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194725 9.349943 9.488595 8.505601 7.222491 43 H 7.651135 8.912247 9.309124 8.541149 7.218673 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851205 4.165214 0.000000 34 H 12.113525 4.939435 3.522842 0.000000 35 H 13.616083 5.502500 6.990104 4.269262 0.000000 36 H 8.624483 6.675666 5.406545 4.531809 5.891790 37 H 6.588701 10.656706 7.236287 7.090052 10.282915 38 H 4.579055 12.411229 9.229433 8.998289 11.725287 39 H 2.671543 14.541004 11.581070 11.185397 13.476723 40 H 2.673430 13.209343 11.385272 10.387363 11.340373 41 H 4.595656 10.793682 8.953718 7.952965 9.163452 42 H 10.812325 4.593898 3.830998 4.508119 6.114608 43 H 10.685881 5.155808 2.775914 4.419639 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592403 2.217527 0.000000 39 H 8.315438 4.659998 2.455865 0.000000 40 H 6.552647 6.323143 4.965330 4.308358 0.000000 41 H 4.121767 4.793396 4.305537 4.963725 2.482533 42 H 2.687681 6.989093 8.339893 10.265506 8.872179 43 H 3.385753 5.985331 7.572248 9.712010 9.104255 41 42 43 41 H 0.000000 42 H 6.522606 0.000000 43 H 6.748158 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400619 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567019252 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119367803 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.000038 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1895 16. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2293 1598. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 5 cycles NFock= 5 Conv=0.53D-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 -0.000000426 -0.000000107 -0.000000299 2 9 -0.000000076 0.000001192 -0.000000023 3 9 0.000000453 0.000000121 0.000000328 4 8 -0.000000348 0.000000158 -0.000000229 5 1 -0.000000354 0.000000349 -0.000000255 6 7 -0.000000315 0.000000213 -0.000000202 7 7 0.000000109 0.000000072 0.000000068 8 7 -0.000000108 -0.000000023 -0.000000055 9 7 0.000000031 -0.000000210 0.000000039 10 7 0.000000353 -0.000000812 0.000000231 11 6 -0.000000044 0.000000210 -0.000000039 12 6 -0.000000308 0.000000061 -0.000000223 13 6 -0.000000016 -0.000000140 -0.000000026 14 6 -0.000000092 0.000000061 -0.000000005 15 6 0.000000087 0.000000453 0.000000069 16 6 -0.000000067 0.000000666 -0.000000024 17 6 0.000000050 0.000000892 0.000000077 18 6 0.000000307 0.000000909 0.000000235 19 6 0.000000507 0.000000776 0.000000397 20 6 0.000000379 0.000000363 0.000000277 21 6 0.000000036 -0.000000012 0.000000071 22 6 -0.000000068 -0.000000089 -0.000000118 23 6 -0.000000382 -0.000000254 -0.000000288 24 6 -0.000000130 -0.000000260 -0.000000122 25 6 -0.000000021 -0.000000401 -0.000000026 26 6 -0.000000192 -0.000000535 -0.000000165 27 6 -0.000000083 -0.000000628 -0.000000071 28 6 0.000000173 -0.000000618 0.000000094 29 6 0.000000322 -0.000000489 0.000000224 30 6 0.000000236 -0.000000393 0.000000159 31 6 0.000000270 -0.000000734 0.000000145 32 1 0.000000050 0.000000309 0.000000044 33 1 -0.000000500 0.000000017 -0.000000355 34 1 -0.000000269 0.000000683 -0.000000167 35 1 0.000000417 0.000001172 0.000000324 36 1 0.000000255 -0.000000040 0.000000173 37 1 -0.000000555 -0.000000330 -0.000000391 38 1 -0.000000371 -0.000000546 -0.000000294 39 1 -0.000000206 -0.000000737 -0.000000176 40 1 0.000000533 -0.000000471 0.000000367 41 1 0.000000350 -0.000000275 0.000000246 42 1 0.000000168 -0.000000232 0.000000110 43 1 -0.000000156 -0.000000342 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001192 RMS 0.000000356 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 0.000000016 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 26 68 DE= 5.55D-11 DEPred=-1.36D-12 R=-4.09D+01 Trust test=-4.09D+01 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00321 0.00552 0.00671 0.01091 Eigenvalues --- 0.01271 0.01448 0.01562 0.01576 0.01796 Eigenvalues --- 0.01830 0.01848 0.01893 0.02019 0.02063 Eigenvalues --- 0.02079 0.02110 0.02126 0.02131 0.02167 Eigenvalues --- 0.02167 0.02183 0.02196 0.02202 0.02231 Eigenvalues --- 0.02284 0.02340 0.02431 0.02454 0.02476 Eigenvalues --- 0.02598 0.03912 0.04642 0.05423 0.05518 Eigenvalues --- 0.05693 0.06538 0.06592 0.07315 0.07417 Eigenvalues --- 0.07806 0.08446 0.09169 0.11770 0.12796 Eigenvalues --- 0.15138 0.15593 0.15845 0.15887 0.15976 Eigenvalues --- 0.16001 0.16002 0.16006 0.16026 0.16092 Eigenvalues --- 0.16152 0.16662 0.18812 0.21178 0.22009 Eigenvalues --- 0.22931 0.23058 0.23417 0.23733 0.23888 Eigenvalues --- 0.24114 0.24549 0.24757 0.24949 0.24988 Eigenvalues --- 0.25090 0.25665 0.25901 0.26084 0.26608 Eigenvalues --- 0.27022 0.29690 0.32570 0.33957 0.34368 Eigenvalues --- 0.34578 0.34914 0.35034 0.35289 0.35298 Eigenvalues --- 0.35313 0.35388 0.35419 0.35596 0.35769 Eigenvalues --- 0.35912 0.36089 0.36422 0.37342 0.40074 Eigenvalues --- 0.40980 0.41366 0.41482 0.41859 0.42356 Eigenvalues --- 0.43652 0.43725 0.44708 0.44846 0.45442 Eigenvalues --- 0.45859 0.46362 0.46610 0.47020 0.48312 Eigenvalues --- 0.48715 0.51441 0.52218 0.52516 0.53089 Eigenvalues --- 0.53699 0.54076 0.55203 0.56504 0.57457 Eigenvalues --- 0.59962 0.67383 1.26219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.05359673D-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: 0.20377 0.79623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 0.00000 0.00000 0.00000 3.35888 R2 3.18198 -0.00000 0.00000 -0.00000 0.00000 3.18198 R3 2.55214 0.00000 0.00000 -0.00000 0.00000 2.55214 R4 2.60019 -0.00000 0.00000 0.00000 0.00000 2.60019 R5 1.82756 -0.00000 0.00000 0.00000 0.00000 1.82756 R6 2.66598 -0.00000 -0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 -0.00000 0.00000 -0.00000 0.00000 2.56889 R8 2.49557 0.00000 -0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 0.00000 -0.00000 0.00000 -0.00000 2.49499 R11 2.54395 -0.00000 -0.00000 0.00000 0.00000 2.54395 R12 2.71905 -0.00000 -0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 -0.00000 0.00000 0.00000 0.00000 2.53760 R14 2.52656 -0.00000 -0.00000 -0.00000 -0.00000 2.52656 R15 2.19763 0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 0.00000 -0.00000 0.00000 2.04380 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92914 0.00000 0.00000 0.00000 0.00000 2.92914 R19 2.05534 -0.00000 -0.00000 0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 -0.00000 0.00000 -0.00000 2.06438 R21 2.94844 0.00000 -0.00000 0.00000 -0.00000 2.94844 R22 2.79021 -0.00000 -0.00000 0.00000 0.00000 2.79021 R23 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 -0.00000 0.00000 -0.00000 2.63682 R25 2.62394 0.00000 0.00000 -0.00000 0.00000 2.62394 R26 2.04768 -0.00000 -0.00000 0.00000 -0.00000 2.04768 R27 2.64146 0.00000 0.00000 -0.00000 0.00000 2.64146 R28 2.61802 0.00000 0.00000 -0.00000 0.00000 2.61802 R29 2.06107 0.00000 0.00000 -0.00000 0.00000 2.06107 R30 2.58858 0.00000 0.00000 -0.00000 0.00000 2.58858 R31 2.60970 -0.00000 -0.00000 0.00000 -0.00000 2.60970 R32 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R33 2.65719 -0.00000 -0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04526 R35 2.77640 -0.00000 -0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 -0.00000 -0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 -0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05011 -0.00000 0.00000 -0.00000 0.00000 2.05011 R40 2.64900 -0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05002 -0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.65066 -0.00000 -0.00000 0.00000 0.00000 2.65066 R43 2.70193 -0.00000 -0.00000 0.00000 0.00000 2.70193 R44 2.61847 -0.00000 0.00000 0.00000 0.00000 2.61847 R45 2.05036 -0.00000 -0.00000 0.00000 0.00000 2.05036 R46 2.04960 0.00000 0.00000 -0.00000 0.00000 2.04960 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90292 -0.00000 -0.00000 -0.00000 -0.00000 1.90292 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.288617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180820 5.337590 7.760669 2 9 0 -0.065331 7.398003 1.234119 3 9 0 2.941065 10.139647 4.857080 4 8 0 2.665817 5.910224 5.075261 5 1 0 1.717757 5.731089 5.009072 6 7 0 4.865933 6.190709 1.581532 7 7 0 4.824221 8.209455 2.603029 8 7 0 4.673128 7.214999 3.505713 9 7 0 1.849999 7.718108 8.777659 10 7 0 -0.031878 9.146391 15.999500 11 6 0 4.939198 7.543447 1.468843 12 6 0 4.689482 6.023402 2.879548 13 6 0 4.375557 7.505607 4.883142 14 6 0 2.865277 7.303771 5.167619 15 6 0 2.033317 8.086898 4.105113 16 6 0 1.298530 7.379780 3.150198 17 6 0 0.637452 8.089850 2.156828 18 6 0 0.641855 9.487205 2.121823 19 6 0 1.402791 10.181006 3.048613 20 6 0 2.095271 9.476727 3.997752 21 6 0 2.499604 7.834536 6.496029 22 6 0 2.164474 7.109590 7.622653 23 6 0 1.772727 5.494184 9.386778 24 6 0 1.638388 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203275 6.432857 12.198621 27 6 0 0.864329 6.900220 13.459521 28 6 0 0.600943 8.264505 13.644910 29 6 0 0.679957 9.154704 12.563806 30 6 0 1.019238 8.676855 11.308205 31 6 0 0.251998 8.750668 14.943452 32 1 0 5.089526 8.052583 0.526563 33 1 0 4.570689 5.088834 3.406843 34 1 0 1.273430 6.296775 3.125136 35 1 0 0.009658 9.985065 1.385599 36 1 0 2.496898 8.912404 6.617828 37 1 0 1.634145 4.615686 10.003560 38 1 0 1.414549 5.375951 12.075089 39 1 0 0.805595 6.217438 14.300477 40 1 0 0.474707 10.209453 12.714196 41 1 0 1.082950 9.354954 10.464119 42 1 0 4.665400 8.536172 5.075207 43 1 0 4.939802 6.833738 5.533993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203218 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243982 0.000000 5 H 2.817899 4.495362 4.577660 0.967104 0.000000 6 N 6.791126 5.088775 5.479822 4.138276 4.676569 7 N 6.468109 5.141993 3.514636 4.007131 4.645585 8 N 5.276450 5.258006 3.657841 2.862728 3.632671 9 N 2.609708 7.789478 4.735527 4.200209 4.262392 10 N 9.342449 14.868574 11.574907 11.708516 11.641093 11 C 7.215368 5.012142 4.713061 4.565296 5.118159 12 C 5.530738 5.215862 4.889895 2.988173 3.667624 13 C 4.218688 5.748778 2.999436 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953271 15 C 4.576411 3.622363 2.367116 2.465593 2.542943 16 C 5.119123 2.351980 3.637064 2.781175 2.519791 17 C 6.431171 1.350537 4.098739 4.169207 3.855659 18 C 7.168284 2.377582 3.632310 5.061028 4.858207 19 C 6.802021 3.632200 2.374563 4.893068 4.872819 20 C 5.594579 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870021 2.862617 2.397746 2.691991 22 C 1.777442 6.772636 4.175253 2.859901 2.988417 23 C 1.683833 8.571397 6.592686 4.422656 4.384457 24 C 2.564040 8.717124 6.054799 4.890528 4.884568 25 C 3.991201 9.968067 7.059942 6.348487 6.317997 26 C 4.674466 11.079765 8.405857 7.290709 7.242016 27 C 6.054080 12.270800 9.423838 8.632571 8.573524 28 C 6.759226 12.458832 9.285380 9.123882 9.068802 29 C 6.316097 11.489267 8.091745 8.399321 8.358958 30 C 5.008490 10.212686 6.888410 7.015344 6.988887 31 C 8.183021 13.779558 10.530681 10.548736 10.486096 32 H 8.256152 5.244202 5.265463 5.581640 6.070506 33 H 4.972842 5.616554 5.501780 2.662111 3.334494 34 H 4.819913 2.565333 4.533023 2.427169 2.016591 35 H 8.182572 2.592578 4.546231 6.105171 5.843242 36 H 3.766336 6.151647 2.191722 3.379516 3.649099 37 H 2.418793 9.355886 7.662143 5.198876 5.118205 38 H 4.382108 11.126787 8.781954 7.130829 7.081431 39 H 6.740509 13.148458 10.446133 9.415913 9.348732 40 H 7.154251 11.831656 8.235416 9.035356 8.998326 41 H 4.965197 9.504795 5.958794 6.588735 6.579736 42 H 4.859606 6.199130 2.364750 3.300596 4.069578 43 H 3.848185 6.622588 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001383 0.000000 10 N 15.511365 14.280231 13.489333 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440889 12 C 1.320596 2.207588 1.346200 6.761834 14.289067 13 C 3.587487 2.428089 1.438859 4.646597 12.070256 14 C 4.254592 3.351842 2.457262 3.772911 11.363028 15 C 4.241192 3.171817 2.843957 4.690661 12.118746 16 C 4.074428 3.663093 3.397271 5.664530 13.038231 17 C 4.670948 4.212177 4.344138 6.741207 13.899060 18 C 5.385317 4.399590 4.830034 6.992101 13.898201 19 C 5.483444 3.973883 4.438608 6.252027 13.071121 20 C 4.930782 3.316384 3.464515 5.099060 12.193270 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822205 1.342843 8.896296 23 C 8.424663 7.918558 6.779415 2.307126 7.766808 24 C 8.821021 7.957014 6.966191 1.336998 6.853444 25 C 10.241982 9.258557 8.326810 2.434595 5.384498 26 C 11.233713 10.408792 9.392459 3.711213 4.830688 27 C 12.553999 11.630059 10.662286 4.853897 3.507131 28 C 12.962094 11.822108 10.976679 5.054584 2.592737 29 C 12.120974 10.829843 10.087463 4.215177 3.508672 30 C 10.751100 9.511911 8.738811 2.830728 4.830483 31 C 14.366026 13.171339 12.358258 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569696 14.007941 34 H 3.911527 4.066823 3.542022 5.856931 13.250412 35 H 6.165950 5.273988 5.823753 7.947862 14.638006 36 H 6.195501 4.693526 4.159618 2.551410 9.719322 37 H 9.157277 8.823810 7.629801 3.342820 7.697677 38 H 11.076581 10.458228 9.350650 4.067968 5.631108 39 H 13.351353 12.527880 11.509990 5.817586 3.488095 40 H 12.624159 11.187224 10.554130 4.857422 3.489979 41 H 10.159910 8.781003 8.117155 2.472201 5.650379 42 H 4.212740 2.498726 2.051553 4.722697 11.907014 43 H 4.005109 3.239831 2.080960 4.566219 11.814940 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579837 2.535609 1.560245 0.000000 16 C 4.013503 3.662180 3.533698 2.555477 1.397065 17 C 4.390547 4.605592 4.663428 3.827008 2.396720 18 C 4.761485 5.381019 5.048975 4.357507 2.798297 19 C 4.685998 5.302508 4.400068 3.861028 2.428795 20 C 4.268592 4.461588 3.141486 2.585195 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448997 22 C 6.764371 5.482017 3.542688 2.560474 3.653139 23 C 8.770389 7.150634 5.577032 4.719065 5.889487 24 C 8.956236 7.575529 5.636083 4.780663 5.808678 25 C 10.314173 9.000898 6.955688 6.149850 7.087660 26 C 11.415721 9.958234 8.045521 7.277069 8.302391 27 C 12.680484 11.284345 9.287061 8.539455 9.501562 28 C 12.945926 11.731654 9.570382 8.826929 9.648366 29 C 11.993143 10.939204 8.681565 7.931277 8.632570 30 C 10.651936 9.568372 7.342896 6.557439 7.298009 31 C 14.317553 13.140282 10.943662 10.222018 11.003784 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989264 34 H 4.211336 3.435761 3.764977 2.778445 2.177688 35 H 5.501709 6.310896 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918488 2.196932 2.685164 37 H 9.609191 7.878343 6.487346 5.668140 6.855678 38 H 11.384799 9.782758 8.063939 7.316710 8.441127 39 H 13.546062 12.064818 10.153334 9.425046 10.437798 40 H 12.389400 11.489458 9.157118 8.432594 9.002823 41 H 9.953251 9.035044 6.738594 5.952895 6.553482 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728791 5.031523 4.312030 3.016896 22 C 4.563521 5.759163 6.183086 5.561979 4.329900 23 C 6.532631 7.765212 8.366759 7.891482 6.708672 24 C 6.645356 7.774577 8.149212 7.504390 6.357115 25 C 7.960380 9.010200 9.269813 8.557440 7.478633 26 C 9.098335 10.193302 10.544482 9.889949 8.792898 27 C 10.329601 11.367391 11.631225 10.928885 9.883252 28 C 10.555015 11.489468 11.587847 10.798030 9.837182 29 C 9.599427 10.461401 10.447345 9.597640 8.688157 30 C 8.265197 9.178128 9.229772 8.404192 7.432385 31 C 11.918699 12.809489 12.848682 12.035671 11.123540 32 H 4.659159 4.741319 4.938094 4.948023 4.800302 33 H 4.002665 5.102842 6.035949 6.007839 5.072522 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942807 2.710085 37 H 7.397393 8.639122 9.318697 8.910533 7.740289 38 H 9.147813 10.312179 10.796619 10.225751 9.084223 39 H 11.221530 12.288304 12.611019 11.944495 10.882663 40 H 10.007787 10.769273 10.618284 9.710080 8.896039 41 H 7.579000 8.414871 8.354996 7.468226 6.546260 42 H 4.047062 4.994047 5.080930 4.178179 2.941278 43 H 4.386285 5.611887 6.095583 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469205 0.000000 26 C 6.013712 4.724548 3.018583 2.505791 1.402002 27 C 7.213688 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213390 4.260744 2.791762 29 C 6.470848 5.549889 4.968607 3.755172 2.422225 30 C 5.104706 4.165474 3.793286 2.476326 1.402938 31 C 8.789197 7.742402 6.617698 5.690521 4.221561 32 H 6.510742 7.733024 9.800508 9.936064 11.271898 33 H 4.622915 5.257983 6.614569 7.217871 8.666192 34 H 3.902708 4.656425 6.332583 6.672202 8.049572 35 H 6.077919 7.198086 9.343195 9.096566 10.165077 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936778 38 H 6.192568 4.836536 2.714643 2.745043 2.168160 39 H 8.148256 6.872831 5.059928 4.653361 3.406648 40 H 6.957445 6.195827 5.915262 4.625243 3.407895 41 H 4.479321 3.779587 4.067186 2.667055 2.150912 42 H 2.683599 3.844379 6.017549 5.833353 7.025831 43 H 2.807432 3.484399 5.164177 5.366653 6.685879 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408199 13.654363 13.866625 12.866785 11.541263 33 H 9.510060 10.866212 11.430739 10.747979 9.376471 34 H 9.074777 10.360069 10.723332 9.879699 8.525961 35 H 11.443966 12.491050 12.393573 11.229030 10.059263 36 H 6.242344 7.315937 7.307140 6.222108 4.923270 37 H 2.882023 4.213714 5.257453 5.297926 4.309675 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194710 9.349931 9.488594 8.505613 7.222503 43 H 7.651118 8.912233 9.309123 8.541161 7.218685 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851205 4.165214 0.000000 34 H 12.113526 4.939435 3.522839 0.000000 35 H 13.616087 5.502498 6.990101 4.269262 0.000000 36 H 8.624485 6.675666 5.406545 4.531809 5.891790 37 H 6.588698 10.656706 7.236286 7.090056 10.282920 38 H 4.579055 12.411215 9.229418 8.998305 11.725309 39 H 2.671543 14.540994 11.581059 11.185411 13.476743 40 H 2.673430 13.209354 11.385281 10.387352 11.340359 41 H 4.595657 10.793694 8.953728 7.952950 9.163434 42 H 10.812325 4.593898 3.830999 4.508119 6.114608 43 H 10.685880 5.155808 2.775915 4.419638 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592395 2.217535 0.000000 39 H 8.315433 4.660000 2.455866 0.000000 40 H 6.552655 6.323138 4.965330 4.308358 0.000000 41 H 4.121778 4.793390 4.305537 4.963725 2.482534 42 H 2.687682 6.989090 8.339867 10.265487 8.872200 43 H 3.385754 5.985328 7.572218 9.711989 9.104276 41 42 43 41 H 0.000000 42 H 6.522632 0.000000 43 H 6.748183 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400621 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566974708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119323112 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000030 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2909 1256. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2909 1256. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 3 cycles NFock= 3 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 -0.000000395 -0.000000123 -0.000000424 2 9 -0.000000067 0.000001208 0.000000003 3 9 0.000000515 0.000000143 0.000000367 4 8 -0.000000316 0.000000175 -0.000000229 5 1 -0.000000388 0.000000332 -0.000000246 6 7 -0.000000297 0.000000193 -0.000000223 7 7 0.000000082 0.000000055 0.000000074 8 7 -0.000000082 0.000000001 -0.000000088 9 7 0.000000051 -0.000000056 -0.000000091 10 7 0.000000349 -0.000000805 0.000000246 11 6 -0.000000043 0.000000229 -0.000000008 12 6 -0.000000324 0.000000068 -0.000000208 13 6 -0.000000049 -0.000000165 -0.000000029 14 6 -0.000000019 0.000000127 -0.000000089 15 6 0.000000022 0.000000448 0.000000007 16 6 -0.000000063 0.000000680 -0.000000012 17 6 0.000000122 0.000001067 0.000000109 18 6 0.000000453 0.000001163 0.000000407 19 6 0.000000401 0.000000081 0.000000300 20 6 0.000000216 0.000000593 0.000000120 21 6 0.000000067 0.000000011 -0.000000050 22 6 -0.000000107 -0.000000127 -0.000000013 23 6 -0.000000395 -0.000000338 -0.000000203 24 6 -0.000000131 -0.000000341 -0.000000043 25 6 -0.000000042 -0.000000375 0.000000005 26 6 -0.000000212 -0.000000574 -0.000000048 27 6 -0.000000133 -0.000000496 -0.000000051 28 6 0.000000153 -0.000000587 0.000000178 29 6 0.000000329 -0.000000566 0.000000353 30 6 0.000000224 -0.000000296 0.000000180 31 6 0.000000333 -0.000000811 -0.000000060 32 1 0.000000049 0.000000306 0.000000040 33 1 -0.000000498 0.000000011 -0.000000354 34 1 -0.000000269 0.000000686 -0.000000169 35 1 0.000000436 0.000001126 0.000000369 36 1 0.000000248 -0.000000001 0.000000188 37 1 -0.000000563 -0.000000380 -0.000000353 38 1 -0.000000395 -0.000000588 -0.000000317 39 1 -0.000000224 -0.000000744 -0.000000212 40 1 0.000000559 -0.000000483 0.000000346 41 1 0.000000378 -0.000000272 0.000000224 42 1 0.000000169 -0.000000230 0.000000117 43 1 -0.000000148 -0.000000347 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000052 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 26 69 DE= -2.36D-11 DEPred=-7.29D-12 R= 3.24D+00 Trust test= 3.24D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00330 0.00551 0.00662 0.01101 Eigenvalues --- 0.01269 0.01455 0.01570 0.01591 0.01796 Eigenvalues --- 0.01832 0.01869 0.01893 0.02021 0.02063 Eigenvalues --- 0.02077 0.02111 0.02126 0.02132 0.02167 Eigenvalues --- 0.02170 0.02184 0.02196 0.02202 0.02258 Eigenvalues --- 0.02290 0.02339 0.02430 0.02454 0.02475 Eigenvalues --- 0.02599 0.03915 0.04650 0.05426 0.05537 Eigenvalues --- 0.05690 0.06534 0.06607 0.07329 0.07426 Eigenvalues --- 0.07824 0.08446 0.09180 0.11740 0.12821 Eigenvalues --- 0.15168 0.15621 0.15857 0.15886 0.15978 Eigenvalues --- 0.16001 0.16003 0.16007 0.16024 0.16094 Eigenvalues --- 0.16154 0.16699 0.18936 0.21231 0.22009 Eigenvalues --- 0.22906 0.23059 0.23424 0.23732 0.23883 Eigenvalues --- 0.24117 0.24583 0.24757 0.24956 0.24993 Eigenvalues --- 0.25102 0.25672 0.25901 0.26078 0.26609 Eigenvalues --- 0.27057 0.29693 0.32567 0.33914 0.34375 Eigenvalues --- 0.34584 0.34911 0.35039 0.35289 0.35297 Eigenvalues --- 0.35313 0.35386 0.35420 0.35601 0.35785 Eigenvalues --- 0.35897 0.36092 0.36417 0.37627 0.40033 Eigenvalues --- 0.40926 0.41341 0.41464 0.41933 0.42355 Eigenvalues --- 0.43618 0.43750 0.44739 0.44845 0.45441 Eigenvalues --- 0.45865 0.46447 0.46610 0.47017 0.48418 Eigenvalues --- 0.48670 0.51436 0.52222 0.52503 0.53075 Eigenvalues --- 0.53687 0.54152 0.55094 0.56512 0.57438 Eigenvalues --- 0.59966 0.67526 1.26200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.34944275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44650 0.55350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 -0.00000 0.00000 -0.00000 3.35888 R2 3.18198 0.00000 -0.00000 0.00000 0.00000 3.18198 R3 2.55214 -0.00000 -0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 0.00000 -0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 0.00000 -0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 -0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49557 0.00000 0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 -0.00000 -0.00000 0.00000 -0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 -0.00000 -0.00000 0.00000 0.00000 2.54395 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 0.00000 -0.00000 -0.00000 -0.00000 2.53760 R14 2.52656 0.00000 0.00000 0.00000 0.00000 2.52656 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92914 -0.00000 -0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R21 2.94844 0.00000 0.00000 0.00000 0.00000 2.94844 R22 2.79021 0.00000 -0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 -0.00000 -0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R27 2.64146 -0.00000 -0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 -0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 -0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65719 0.00000 0.00000 -0.00000 0.00000 2.65719 R34 2.04526 0.00000 -0.00000 0.00000 0.00000 2.04526 R35 2.77640 0.00000 0.00000 0.00000 0.00000 2.77640 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R38 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R39 2.05011 0.00000 -0.00000 0.00000 -0.00000 2.05011 R40 2.64900 -0.00000 -0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R42 2.65066 -0.00000 -0.00000 -0.00000 -0.00000 2.65066 R43 2.70193 -0.00000 -0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.90292 0.00000 0.00000 0.00000 0.00000 1.90292 A3 1.78723 -0.00000 -0.00000 0.00000 0.00000 1.78723 A4 1.78475 0.00000 -0.00000 0.00000 0.00000 1.78475 A5 1.91695 0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 -0.00000 -0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 0.00000 -0.00000 0.00000 0.00000 2.24793 A8 1.95546 0.00000 0.00000 -0.00000 0.00000 1.95546 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 -0.00000 -0.00000 0.00000 0.00000 2.15096 A11 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 0.00000 -0.00000 0.00000 -0.00000 2.21985 A14 2.13853 0.00000 0.00000 -0.00000 0.00000 2.13853 A15 1.92933 0.00000 -0.00000 0.00000 0.00000 1.92933 A16 1.88106 -0.00000 0.00000 0.00000 0.00000 1.88106 A17 1.91698 -0.00000 -0.00000 -0.00000 -0.00000 1.91698 A18 1.92903 -0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89002 0.00000 -0.00000 -0.00000 -0.00000 1.89002 A20 1.91761 0.00000 -0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 0.00000 -0.00000 0.00000 -0.00000 1.82799 A22 1.95608 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.07158 D59 3.13624 0.00000 -0.00000 -0.00000 -0.00000 3.13624 D60 -0.04810 -0.00000 -0.00000 -0.00000 -0.00000 -0.04811 D61 0.05479 0.00000 0.00000 0.00000 0.00000 0.05479 D62 -3.12956 -0.00000 -0.00000 0.00000 -0.00000 -3.12956 D63 -3.10513 -0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07873 0.00000 0.00000 0.00000 0.00000 0.07873 D65 0.07982 0.00000 0.00000 0.00000 0.00000 0.07982 D66 -3.01951 0.00000 0.00000 0.00000 0.00000 -3.01951 D67 -0.03502 -0.00000 -0.00000 -0.00000 -0.00000 -0.03502 D68 3.06224 -0.00000 -0.00000 -0.00000 -0.00000 3.06224 D69 3.04960 -0.00000 -0.00000 -0.00000 -0.00000 3.04960 D70 -0.04037 0.00000 -0.00000 0.00000 0.00000 -0.04037 D71 0.06220 -0.00000 -0.00000 0.00000 0.00000 0.06220 D72 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D73 -3.07063 -0.00000 -0.00000 0.00000 -0.00000 -3.07063 D74 0.00848 -0.00000 0.00000 0.00000 0.00000 0.00848 D75 0.00556 0.00000 -0.00000 -0.00000 -0.00000 0.00556 D76 3.13509 0.00000 0.00000 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-0.00000 0.00000 -0.00806 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D97 3.13715 0.00000 0.00000 -0.00000 0.00000 3.13715 D98 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D101 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 -0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.049800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180825 5.337589 7.760670 2 9 0 -0.065334 7.397994 1.234123 3 9 0 2.941060 10.139648 4.857078 4 8 0 2.665824 5.910224 5.075262 5 1 0 1.717764 5.731086 5.009073 6 7 0 4.865936 6.190714 1.581530 7 7 0 4.824218 8.209460 2.603027 8 7 0 4.673129 7.215004 3.505711 9 7 0 1.850000 7.718107 8.777659 10 7 0 -0.031880 9.146393 15.999499 11 6 0 4.939196 7.543451 1.468841 12 6 0 4.689486 6.023406 2.879547 13 6 0 4.375559 7.505612 4.883141 14 6 0 2.865280 7.303771 5.167619 15 6 0 2.033317 8.086896 4.105114 16 6 0 1.298530 7.379775 3.150200 17 6 0 0.637449 8.089843 2.156830 18 6 0 0.641848 9.487198 2.121825 19 6 0 1.402783 10.181001 3.048613 20 6 0 2.095266 9.476725 3.997753 21 6 0 2.499606 7.834536 6.496029 22 6 0 2.164477 7.109590 7.622654 23 6 0 1.772731 5.494184 9.386779 24 6 0 1.638390 6.841802 9.765017 25 6 0 1.282458 7.313118 11.110283 26 6 0 1.203254 6.432854 12.198618 27 6 0 0.864307 6.900218 13.459517 28 6 0 0.600942 8.264506 13.644909 29 6 0 0.679977 9.154708 12.563809 30 6 0 1.019258 8.676858 11.308208 31 6 0 0.251996 8.750670 14.943450 32 1 0 5.089521 8.052588 0.526561 33 1 0 4.570698 5.088838 3.406843 34 1 0 1.273433 6.296770 3.125139 35 1 0 0.009648 9.985056 1.385602 36 1 0 2.496898 8.912404 6.617828 37 1 0 1.634151 4.615685 10.003561 38 1 0 1.414510 5.375944 12.075083 39 1 0 0.805556 6.217433 14.300469 40 1 0 0.474744 10.209459 12.714202 41 1 0 1.082987 9.354959 10.464126 42 1 0 4.665399 8.536178 5.075205 43 1 0 4.939806 6.833744 5.533992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203216 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243982 0.000000 5 H 2.817898 4.495361 4.577660 0.967104 0.000000 6 N 6.791127 5.088776 5.479821 4.138276 4.676569 7 N 6.468110 5.141994 3.514635 4.007130 4.645584 8 N 5.276451 5.258007 3.657841 2.862728 3.632671 9 N 2.609708 7.789475 4.735528 4.200209 4.262392 10 N 9.342449 14.868569 11.574906 11.708516 11.641093 11 C 7.215369 5.012143 4.713060 4.565295 5.118158 12 C 5.530739 5.215863 4.889894 2.988173 3.667624 13 C 4.218690 5.748778 2.999435 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576410 3.622363 2.367116 2.465593 2.542943 16 C 5.119121 2.351980 3.637064 2.781175 2.519790 17 C 6.431169 1.350537 4.098739 4.169207 3.855659 18 C 7.168282 2.377582 3.632310 5.061028 4.858207 19 C 6.802019 3.632200 2.374563 4.893068 4.872819 20 C 5.594578 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870021 2.862618 2.397746 2.691992 22 C 1.777442 6.772634 4.175253 2.859901 2.988416 23 C 1.683833 8.571393 6.592686 4.422656 4.384456 24 C 2.564040 8.717121 6.054800 4.890528 4.884568 25 C 3.991201 9.968063 7.059943 6.348488 6.317997 26 C 4.674466 11.079754 8.405860 7.290710 7.242013 27 C 6.054080 12.270790 9.423840 8.632571 8.573521 28 C 6.759227 12.458828 9.285380 9.123883 9.068802 29 C 6.316097 11.489270 8.091742 8.399322 8.358961 30 C 5.008491 10.212690 6.888407 7.015345 6.988890 31 C 8.183021 13.779553 10.530680 10.548737 10.486096 32 H 8.256152 5.244203 5.265461 5.581640 6.070505 33 H 4.972844 5.616556 5.501780 2.662112 3.334495 34 H 4.819911 2.565333 4.533023 2.427169 2.016590 35 H 8.182570 2.592578 4.546231 6.105171 5.843241 36 H 3.766336 6.151647 2.191723 3.379516 3.649100 37 H 2.418793 9.355882 7.662144 5.198876 5.118205 38 H 4.382108 11.126771 8.781959 7.130830 7.081425 39 H 6.740510 13.148444 10.446137 9.415914 9.348728 40 H 7.154251 11.831663 8.235410 9.035356 8.998330 41 H 4.965197 9.504805 5.958788 6.588735 6.579742 42 H 4.859608 6.199130 2.364750 3.300596 4.069578 43 H 3.848188 6.622589 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950665 6.871207 6.001384 0.000000 10 N 15.511365 14.280231 13.489333 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440889 12 C 1.320596 2.207588 1.346200 6.761835 14.289068 13 C 3.587487 2.428089 1.438859 4.646598 12.070256 14 C 4.254592 3.351842 2.457262 3.772911 11.363028 15 C 4.241193 3.171816 2.843957 4.690660 12.118744 16 C 4.074429 3.663093 3.397272 5.664528 13.038229 17 C 4.670949 4.212177 4.344139 6.741205 13.899056 18 C 5.385318 4.399590 4.830035 6.992099 13.898197 19 C 5.483444 3.973883 4.438608 6.252025 13.071117 20 C 4.930782 3.316384 3.464515 5.099059 12.193268 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681122 5.786242 4.822205 1.342842 8.896296 23 C 8.424665 7.918560 6.779417 2.307126 7.766809 24 C 8.821022 7.957016 6.966192 1.336999 6.853444 25 C 10.241984 9.258558 8.326811 2.434595 5.384498 26 C 11.233718 10.408798 9.392466 3.711214 4.830688 27 C 12.554003 11.630064 10.662292 4.853898 3.507130 28 C 12.962095 11.822109 10.976680 5.054584 2.592736 29 C 12.120972 10.829839 10.087460 4.215176 3.508671 30 C 10.751098 9.511906 8.738807 2.830727 4.830483 31 C 14.366026 13.171339 12.358259 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569697 14.007943 34 H 3.911528 4.066824 3.542023 5.856929 13.250409 35 H 6.165951 5.273988 5.823754 7.947859 14.638001 36 H 6.195501 4.693526 4.159618 2.551410 9.719321 37 H 9.157278 8.823811 7.629803 3.342820 7.697679 38 H 11.076589 10.458239 9.350661 4.067970 5.631108 39 H 13.351360 12.527888 11.509999 5.817587 3.488095 40 H 12.624154 11.187216 10.554123 4.857421 3.489979 41 H 10.159904 8.780994 8.117146 2.472198 5.650379 42 H 4.212740 2.498726 2.051553 4.722698 11.907014 43 H 4.005109 3.239831 2.080960 4.566221 11.814942 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194110 1.550036 0.000000 15 C 3.960985 3.579838 2.535610 1.560245 0.000000 16 C 4.013503 3.662181 3.533698 2.555477 1.397065 17 C 4.390547 4.605593 4.663428 3.827008 2.396720 18 C 4.761486 5.381020 5.048975 4.357507 2.798297 19 C 4.685997 5.302509 4.400068 3.861028 2.428795 20 C 4.268592 4.461588 3.141486 2.585196 1.395345 21 C 5.595440 4.599425 2.495756 1.476517 2.448997 22 C 6.764371 5.482018 3.542689 2.560474 3.653138 23 C 8.770390 7.150636 5.577034 4.719065 5.889486 24 C 8.956237 7.575530 5.636085 4.780664 5.808677 25 C 10.314174 9.000900 6.955690 6.149850 7.087659 26 C 11.415726 9.958239 8.045528 7.277071 8.302389 27 C 12.680488 11.284350 9.287067 8.539456 9.501560 28 C 12.945926 11.731655 9.570383 8.826929 9.648364 29 C 11.993140 10.939202 8.681561 7.931276 8.632570 30 C 10.651933 9.568370 7.342892 6.557438 7.298009 31 C 14.317553 13.140283 10.943663 10.222017 11.003782 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989265 34 H 4.211337 3.435762 3.764978 2.778445 2.177688 35 H 5.501710 6.310897 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918488 2.196932 2.685164 37 H 9.609192 7.878345 6.487348 5.668140 6.855677 38 H 11.384808 9.782768 8.063952 7.316714 8.441124 39 H 13.546069 12.064826 10.153344 9.425049 10.437794 40 H 12.389394 11.489453 9.157110 8.432591 9.002823 41 H 9.953244 9.035038 6.738583 5.952892 6.553483 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786643 1.092422 2.158428 3.472717 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398740 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583847 4.728790 5.031522 4.312029 3.016896 22 C 4.563519 5.759161 6.183085 5.561978 4.329899 23 C 6.532628 7.765209 8.366756 7.891480 6.708671 24 C 6.645354 7.774574 8.149209 7.504388 6.357114 25 C 7.960378 9.010197 9.269810 8.557438 7.478632 26 C 9.098329 10.193294 10.544474 9.889944 8.792896 27 C 10.329595 11.367383 11.631217 10.928880 9.883250 28 C 10.555013 11.489464 11.587843 10.798027 9.837180 29 C 9.599428 10.461403 10.447346 9.597639 8.688156 30 C 8.265199 9.178130 9.229774 8.404192 7.432385 31 C 11.918697 12.809485 12.848678 12.035668 11.123538 32 H 4.659160 4.741320 4.938094 4.948023 4.800302 33 H 4.002666 5.102843 6.035951 6.007840 5.072522 34 H 1.083585 2.134762 3.403581 3.887137 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942807 2.710085 37 H 7.397390 8.639118 9.318694 8.910531 7.740288 38 H 9.147804 10.312168 10.796608 10.225745 9.084222 39 H 11.221522 12.288293 12.611008 11.944489 10.882661 40 H 10.007790 10.769278 10.618288 9.710081 8.896038 41 H 7.579005 8.414879 8.355003 7.468229 6.546260 42 H 4.047063 4.994047 5.080931 4.178179 2.941278 43 H 4.386286 5.611887 6.095584 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423869 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800486 3.603184 2.553303 1.469206 0.000000 26 C 6.013714 4.724549 3.018583 2.505792 1.402002 27 C 7.213690 5.983582 4.403336 3.775175 2.421619 28 C 7.409203 6.328193 5.213391 4.260744 2.791762 29 C 6.470846 5.549888 4.968608 3.755173 2.422225 30 C 5.104704 4.165473 3.793287 2.476326 1.402938 31 C 8.789196 7.742402 6.617699 5.690521 4.221561 32 H 6.510741 7.733024 9.800509 9.936065 11.271899 33 H 4.622916 5.257984 6.614571 7.217873 8.666194 34 H 3.902707 4.656423 6.332581 6.672199 8.049570 35 H 6.077918 7.198084 9.343192 9.096563 10.165074 36 H 1.084731 2.090530 4.458221 3.863836 4.920846 37 H 4.838677 3.488484 1.082305 2.238865 2.936779 38 H 6.192572 4.836538 2.714642 2.745043 2.168160 39 H 8.148258 6.872833 5.059928 4.653361 3.406648 40 H 6.957442 6.195825 5.915263 4.625243 3.407895 41 H 4.479318 3.779586 4.067187 2.667055 2.150912 42 H 2.683599 3.844380 6.017551 5.833355 7.025833 43 H 2.807433 3.484401 5.164180 5.366656 6.685882 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408203 13.654367 13.866626 12.866782 11.541259 33 H 9.510066 10.866218 11.430740 10.747978 9.376469 34 H 9.074771 10.360063 10.723330 9.879701 8.525963 35 H 11.443957 12.491041 12.393568 11.229031 10.059265 36 H 6.242347 7.315938 7.307139 6.222105 4.923267 37 H 2.882022 4.213714 5.257455 5.297929 4.309678 38 H 1.084873 2.131382 3.386744 3.880392 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194719 9.349939 9.488596 8.505607 7.222497 43 H 7.651129 8.912242 9.309125 8.541156 7.218680 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851206 4.165214 0.000000 34 H 12.113523 4.939436 3.522841 0.000000 35 H 13.616082 5.502499 6.990103 4.269262 0.000000 36 H 8.624484 6.675666 5.406545 4.531808 5.891790 37 H 6.588700 10.656707 7.236288 7.090053 10.282917 38 H 4.579055 12.411224 9.229428 8.998296 11.725296 39 H 2.671542 14.541000 11.581067 11.185402 13.476730 40 H 2.673430 13.209347 11.385277 10.387357 11.340364 41 H 4.595656 10.793687 8.953723 7.952957 9.163442 42 H 10.812326 4.593898 3.830999 4.508119 6.114608 43 H 10.685882 5.155808 2.775914 4.419639 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592400 2.217530 0.000000 39 H 8.315436 4.659999 2.455865 0.000000 40 H 6.552651 6.323141 4.965330 4.308358 0.000000 41 H 4.121772 4.793394 4.305537 4.963725 2.482534 42 H 2.687681 6.989092 8.339883 10.265499 8.872189 43 H 3.385754 5.985331 7.572237 9.712002 9.104266 41 42 43 41 H 0.000000 42 H 6.522618 0.000000 43 H 6.748170 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400620 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567054034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119402519 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.000017 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3435 1184. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2015 747. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 5 cycles NFock= 5 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 -0.000000439 -0.000000098 -0.000000252 2 9 -0.000000083 0.000001181 -0.000000031 3 9 0.000000443 0.000000105 0.000000316 4 8 -0.000000347 0.000000150 -0.000000234 5 1 -0.000000348 0.000000350 -0.000000250 6 7 -0.000000299 0.000000215 -0.000000210 7 7 0.000000095 0.000000084 0.000000073 8 7 -0.000000096 -0.000000032 -0.000000073 9 7 0.000000029 -0.000000249 0.000000083 10 7 0.000000353 -0.000000811 0.000000233 11 6 -0.000000042 0.000000190 -0.000000033 12 6 -0.000000327 0.000000072 -0.000000220 13 6 -0.000000021 -0.000000134 -0.000000009 14 6 -0.000000101 0.000000076 -0.000000032 15 6 0.000000111 0.000000407 0.000000104 16 6 -0.000000052 0.000000667 -0.000000015 17 6 0.000000036 0.000000862 0.000000058 18 6 0.000000278 0.000000859 0.000000196 19 6 0.000000530 0.000000927 0.000000420 20 6 0.000000403 0.000000338 0.000000317 21 6 0.000000033 -0.000000009 0.000000080 22 6 -0.000000073 -0.000000102 -0.000000119 23 6 -0.000000379 -0.000000232 -0.000000329 24 6 -0.000000130 -0.000000260 -0.000000101 25 6 -0.000000018 -0.000000407 -0.000000056 26 6 -0.000000179 -0.000000525 -0.000000196 27 6 -0.000000080 -0.000000679 -0.000000093 28 6 0.000000175 -0.000000618 0.000000091 29 6 0.000000333 -0.000000460 0.000000185 30 6 0.000000241 -0.000000414 0.000000142 31 6 0.000000258 -0.000000708 0.000000213 32 1 0.000000049 0.000000306 0.000000047 33 1 -0.000000502 0.000000019 -0.000000356 34 1 -0.000000274 0.000000683 -0.000000172 35 1 0.000000409 0.000001179 0.000000316 36 1 0.000000253 -0.000000041 0.000000174 37 1 -0.000000542 -0.000000289 -0.000000420 38 1 -0.000000384 -0.000000544 -0.000000289 39 1 -0.000000208 -0.000000745 -0.000000168 40 1 0.000000528 -0.000000460 0.000000369 41 1 0.000000350 -0.000000278 0.000000255 42 1 0.000000168 -0.000000234 0.000000109 43 1 -0.000000154 -0.000000343 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001181 RMS 0.000000358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000025 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 26 70 DE= -1.05D-11 DEPred=-6.05D-12 R= 1.73D+00 Trust test= 1.73D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00305 0.00552 0.00681 0.01100 Eigenvalues --- 0.01272 0.01446 0.01557 0.01573 0.01795 Eigenvalues --- 0.01829 0.01846 0.01894 0.02018 0.02063 Eigenvalues --- 0.02077 0.02112 0.02126 0.02131 0.02167 Eigenvalues --- 0.02167 0.02183 0.02196 0.02202 0.02233 Eigenvalues --- 0.02283 0.02341 0.02431 0.02455 0.02476 Eigenvalues --- 0.02600 0.03922 0.04645 0.05425 0.05514 Eigenvalues --- 0.05695 0.06540 0.06606 0.07326 0.07404 Eigenvalues --- 0.07804 0.08446 0.09162 0.11783 0.12792 Eigenvalues --- 0.15109 0.15591 0.15845 0.15889 0.15976 Eigenvalues --- 0.16001 0.16003 0.16006 0.16024 0.16088 Eigenvalues --- 0.16153 0.16641 0.18724 0.21231 0.22009 Eigenvalues --- 0.22934 0.23058 0.23414 0.23727 0.23907 Eigenvalues --- 0.24127 0.24563 0.24758 0.24961 0.24988 Eigenvalues --- 0.25094 0.25679 0.25902 0.26086 0.26604 Eigenvalues --- 0.27031 0.29698 0.32576 0.33976 0.34366 Eigenvalues --- 0.34571 0.34914 0.35024 0.35288 0.35300 Eigenvalues --- 0.35312 0.35388 0.35418 0.35598 0.35763 Eigenvalues --- 0.35919 0.36091 0.36426 0.37323 0.40067 Eigenvalues --- 0.40959 0.41432 0.41483 0.41867 0.42356 Eigenvalues --- 0.43656 0.43719 0.44707 0.44855 0.45444 Eigenvalues --- 0.45877 0.46385 0.46610 0.47017 0.48320 Eigenvalues --- 0.48719 0.51437 0.52215 0.52533 0.53112 Eigenvalues --- 0.53706 0.54065 0.55265 0.56526 0.57443 Eigenvalues --- 0.59956 0.67384 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.07662299D-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: 0.62903 0.37097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 -0.00000 0.00000 -0.00000 3.18198 R3 2.55214 0.00000 0.00000 0.00000 0.00000 2.55214 R4 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 -0.00000 0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 -0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 -0.00000 -0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 0.00000 0.00000 0.00000 0.00000 2.49557 R9 2.55400 0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R11 2.54395 -0.00000 -0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.53760 0.00000 0.00000 0.00000 0.00000 2.53760 R14 2.52656 -0.00000 -0.00000 0.00000 -0.00000 2.52656 R15 2.19763 0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04380 -0.00000 -0.00000 0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 0.00000 0.00000 -0.00000 0.00000 2.92914 R19 2.05534 -0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94844 -0.00000 -0.00000 -0.00000 -0.00000 2.94844 R22 2.79021 -0.00000 0.00000 -0.00000 0.00000 2.79021 R23 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 0.00000 0.00000 0.00000 0.00000 2.62394 R26 2.04768 0.00000 -0.00000 0.00000 -0.00000 2.04768 R27 2.64146 0.00000 0.00000 0.00000 0.00000 2.64146 R28 2.61802 0.00000 0.00000 -0.00000 0.00000 2.61802 R29 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R30 2.58858 0.00000 0.00000 -0.00000 0.00000 2.58858 R31 2.60970 -0.00000 -0.00000 0.00000 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1.78475 -0.00000 -0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 -0.00000 0.00000 0.00000 0.00000 1.91695 A6 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A7 2.24793 -0.00000 -0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 -0.00000 -0.00000 0.00000 -0.00000 1.95546 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15096 0.00000 -0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 -0.00000 -0.00000 0.00000 -0.00000 2.12125 A12 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A13 2.21985 -0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 -0.00000 -0.00000 0.00000 -0.00000 2.13853 A15 1.92933 -0.00000 -0.00000 0.00000 0.00000 1.92933 A16 1.88106 0.00000 -0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 -0.00000 0.00000 -0.00000 -0.00000 1.91698 A18 1.92903 0.00000 -0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A20 1.91761 -0.00000 0.00000 -0.00000 0.00000 1.91761 A21 1.82799 -0.00000 0.00000 -0.00000 0.00000 1.82799 A22 1.95608 0.00000 0.00000 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0.00000 0.00000 0.07158 D59 3.13624 -0.00000 0.00000 0.00000 0.00000 3.13624 D60 -0.04811 0.00000 0.00000 -0.00000 0.00000 -0.04810 D61 0.05479 -0.00000 -0.00000 -0.00000 -0.00000 0.05479 D62 -3.12956 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D63 -3.10513 0.00000 -0.00000 0.00000 -0.00000 -3.10513 D64 0.07873 0.00000 -0.00000 0.00000 -0.00000 0.07873 D65 0.07982 -0.00000 -0.00000 0.00000 -0.00000 0.07982 D66 -3.01951 -0.00000 -0.00000 0.00000 -0.00000 -3.01951 D67 -0.03502 0.00000 0.00000 -0.00000 0.00000 -0.03502 D68 3.06224 0.00000 0.00000 -0.00000 0.00000 3.06224 D69 3.04960 0.00000 0.00000 -0.00000 -0.00000 3.04960 D70 -0.04037 -0.00000 -0.00000 -0.00000 -0.00000 -0.04037 D71 0.06220 0.00000 -0.00000 0.00000 -0.00000 0.06220 D72 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D73 -3.07063 0.00000 0.00000 0.00000 0.00000 -3.07063 D74 0.00848 0.00000 -0.00000 -0.00000 -0.00000 0.00848 D75 0.00556 -0.00000 0.00000 -0.00000 0.00000 0.00556 D76 3.13509 -0.00000 -0.00000 -0.00000 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D95 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D96 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D97 3.13715 -0.00000 -0.00000 -0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D99 0.00118 -0.00000 0.00000 -0.00000 0.00000 0.00118 D100 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D101 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D102 -0.00182 -0.00000 -0.00000 0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 -0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.259929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180823 5.337589 7.760669 2 9 0 -0.065333 7.397997 1.234121 3 9 0 2.941061 10.139647 4.857079 4 8 0 2.665821 5.910224 5.075261 5 1 0 1.717761 5.731087 5.009072 6 7 0 4.865935 6.190712 1.581531 7 7 0 4.824219 8.209458 2.603028 8 7 0 4.673129 7.215002 3.505712 9 7 0 1.850000 7.718107 8.777659 10 7 0 -0.031880 9.146393 15.999499 11 6 0 4.939197 7.543450 1.468842 12 6 0 4.689485 6.023405 2.879548 13 6 0 4.375558 7.505610 4.883142 14 6 0 2.865279 7.303771 5.167619 15 6 0 2.033317 8.086897 4.105114 16 6 0 1.298530 7.379777 3.150199 17 6 0 0.637450 8.089846 2.156829 18 6 0 0.641850 9.487201 2.121824 19 6 0 1.402786 10.181003 3.048613 20 6 0 2.095268 9.476725 3.997753 21 6 0 2.499605 7.834536 6.496029 22 6 0 2.164476 7.109590 7.622654 23 6 0 1.772729 5.494184 9.386779 24 6 0 1.638389 6.841802 9.765017 25 6 0 1.282458 7.313118 11.110283 26 6 0 1.203262 6.432855 12.198619 27 6 0 0.864315 6.900219 13.459519 28 6 0 0.600942 8.264505 13.644909 29 6 0 0.679970 9.154707 12.563808 30 6 0 1.019251 8.676857 11.308207 31 6 0 0.251997 8.750669 14.943451 32 1 0 5.089523 8.052586 0.526562 33 1 0 4.570695 5.088837 3.406843 34 1 0 1.273432 6.296772 3.125138 35 1 0 0.009652 9.985060 1.385601 36 1 0 2.496898 8.912404 6.617828 37 1 0 1.634149 4.615685 10.003560 38 1 0 1.414525 5.375947 12.075085 39 1 0 0.805571 6.217435 14.300472 40 1 0 0.474730 10.209457 12.714200 41 1 0 1.082973 9.354957 10.464123 42 1 0 4.665399 8.536176 5.075206 43 1 0 4.939804 6.833742 5.533992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203217 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243982 0.000000 5 H 2.817899 4.495361 4.577660 0.967104 0.000000 6 N 6.791126 5.088776 5.479821 4.138276 4.676569 7 N 6.468109 5.141993 3.514635 4.007130 4.645585 8 N 5.276450 5.258007 3.657841 2.862728 3.632671 9 N 2.609708 7.789476 4.735528 4.200209 4.262392 10 N 9.342449 14.868571 11.574907 11.708516 11.641093 11 C 7.215368 5.012143 4.713061 4.565295 5.118158 12 C 5.530739 5.215863 4.889894 2.988173 3.667624 13 C 4.218689 5.748778 2.999435 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576411 3.622363 2.367116 2.465593 2.542943 16 C 5.119122 2.351980 3.637064 2.781175 2.519790 17 C 6.431169 1.350537 4.098739 4.169207 3.855659 18 C 7.168283 2.377582 3.632310 5.061028 4.858207 19 C 6.802020 3.632200 2.374563 4.893068 4.872819 20 C 5.594579 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870021 2.862618 2.397746 2.691992 22 C 1.777442 6.772634 4.175253 2.859901 2.988416 23 C 1.683833 8.571394 6.592686 4.422656 4.384456 24 C 2.564040 8.717122 6.054800 4.890528 4.884568 25 C 3.991201 9.968065 7.059943 6.348487 6.317997 26 C 4.674466 11.079758 8.405859 7.290710 7.242014 27 C 6.054080 12.270794 9.423839 8.632571 8.573522 28 C 6.759227 12.458829 9.285380 9.123883 9.068802 29 C 6.316097 11.489269 8.091744 8.399321 8.358960 30 C 5.008491 10.212688 6.888408 7.015345 6.988889 31 C 8.183021 13.779555 10.530680 10.548736 10.486096 32 H 8.256152 5.244203 5.265462 5.581640 6.070505 33 H 4.972843 5.616556 5.501780 2.662112 3.334495 34 H 4.819911 2.565333 4.533023 2.427169 2.016591 35 H 8.182571 2.592578 4.546231 6.105171 5.843241 36 H 3.766336 6.151647 2.191722 3.379516 3.649100 37 H 2.418793 9.355884 7.662144 5.198876 5.118205 38 H 4.382108 11.126777 8.781957 7.130830 7.081428 39 H 6.740510 13.148450 10.446135 9.415914 9.348729 40 H 7.154251 11.831660 8.235412 9.035356 8.998328 41 H 4.965197 9.504801 5.958790 6.588735 6.579740 42 H 4.859608 6.199130 2.364750 3.300596 4.069578 43 H 3.848187 6.622588 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871207 6.001383 0.000000 10 N 15.511365 14.280231 13.489333 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440888 12 C 1.320596 2.207588 1.346200 6.761835 14.289068 13 C 3.587487 2.428089 1.438859 4.646597 12.070256 14 C 4.254592 3.351842 2.457262 3.772911 11.363028 15 C 4.241192 3.171817 2.843957 4.690660 12.118745 16 C 4.074429 3.663093 3.397272 5.664529 13.038230 17 C 4.670949 4.212177 4.344138 6.741206 13.899058 18 C 5.385318 4.399590 4.830035 6.992099 13.898199 19 C 5.483444 3.973883 4.438608 6.252026 13.071118 20 C 4.930782 3.316384 3.464515 5.099059 12.193269 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822205 1.342843 8.896296 23 C 8.424664 7.918559 6.779416 2.307126 7.766809 24 C 8.821022 7.957015 6.966192 1.336999 6.853444 25 C 10.241983 9.258557 8.326811 2.434595 5.384498 26 C 11.233716 10.408796 9.392463 3.711214 4.830688 27 C 12.554002 11.630062 10.662290 4.853898 3.507130 28 C 12.962094 11.822109 10.976679 5.054584 2.592736 29 C 12.120972 10.829840 10.087461 4.215176 3.508671 30 C 10.751099 9.511908 8.738808 2.830727 4.830483 31 C 14.366026 13.171339 12.358258 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569696 14.007942 34 H 3.911528 4.066824 3.542022 5.856930 13.250410 35 H 6.165951 5.273988 5.823754 7.947860 14.638003 36 H 6.195501 4.693526 4.159618 2.551410 9.719322 37 H 9.157277 8.823810 7.629802 3.342820 7.697678 38 H 11.076586 10.458235 9.350657 4.067969 5.631108 39 H 13.351357 12.527885 11.509996 5.817586 3.488095 40 H 12.624156 11.187218 10.554125 4.857421 3.489979 41 H 10.159906 8.780998 8.117150 2.472199 5.650379 42 H 4.212740 2.498726 2.051553 4.722697 11.907014 43 H 4.005109 3.239831 2.080960 4.566220 11.814941 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194110 1.550036 0.000000 15 C 3.960985 3.579838 2.535610 1.560245 0.000000 16 C 4.013503 3.662181 3.533698 2.555477 1.397065 17 C 4.390547 4.605593 4.663428 3.827008 2.396720 18 C 4.761485 5.381019 5.048975 4.357507 2.798297 19 C 4.685997 5.302508 4.400068 3.861028 2.428795 20 C 4.268592 4.461588 3.141486 2.585195 1.395345 21 C 5.595440 4.599425 2.495756 1.476517 2.448997 22 C 6.764371 5.482018 3.542689 2.560474 3.653138 23 C 8.770389 7.150635 5.577033 4.719065 5.889486 24 C 8.956236 7.575530 5.636084 4.780663 5.808678 25 C 10.314174 9.000899 6.955689 6.149850 7.087659 26 C 11.415724 9.958237 8.045525 7.277070 8.302390 27 C 12.680487 11.284348 9.287065 8.539456 9.501561 28 C 12.945926 11.731655 9.570383 8.826929 9.648365 29 C 11.993141 10.939202 8.681562 7.931276 8.632570 30 C 10.651934 9.568371 7.342893 6.557439 7.298009 31 C 14.317552 13.140282 10.943662 10.222017 11.003783 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989265 34 H 4.211337 3.435762 3.764977 2.778445 2.177688 35 H 5.501709 6.310897 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918488 2.196932 2.685164 37 H 9.609192 7.878344 6.487347 5.668140 6.855678 38 H 11.384805 9.782764 8.063947 7.316713 8.441125 39 H 13.546067 12.064823 10.153340 9.425048 10.437796 40 H 12.389396 11.489455 9.157113 8.432592 9.002823 41 H 9.953246 9.035040 6.738587 5.952893 6.553483 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786643 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398740 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583847 4.728790 5.031522 4.312029 3.016896 22 C 4.563520 5.759162 6.183085 5.561978 4.329899 23 C 6.532629 7.765210 8.366757 7.891481 6.708671 24 C 6.645355 7.774575 8.149210 7.504389 6.357114 25 C 7.960379 9.010198 9.269811 8.557439 7.478632 26 C 9.098332 10.193297 10.544477 9.889946 8.792897 27 C 10.329598 11.367386 11.631220 10.928882 9.883251 28 C 10.555014 11.489466 11.587845 10.798028 9.837181 29 C 9.599428 10.461402 10.447345 9.597639 8.688157 30 C 8.265198 9.178130 9.229773 8.404192 7.432385 31 C 11.918698 12.809487 12.848679 12.035669 11.123539 32 H 4.659160 4.741319 4.938094 4.948023 4.800302 33 H 4.002666 5.102843 6.035950 6.007839 5.072522 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942806 2.710085 37 H 7.397391 8.639120 9.318695 8.910532 7.740289 38 H 9.147807 10.312172 10.796612 10.225747 9.084223 39 H 11.221525 12.288297 12.611012 11.944491 10.882661 40 H 10.007789 10.769276 10.618286 9.710081 8.896038 41 H 7.579003 8.414876 8.355000 7.468228 6.546260 42 H 4.047063 4.994047 5.080931 4.178179 2.941278 43 H 4.386285 5.611887 6.095584 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423869 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800486 3.603184 2.553303 1.469206 0.000000 26 C 6.013713 4.724549 3.018583 2.505792 1.402002 27 C 7.213689 5.983581 4.403335 3.775175 2.421619 28 C 7.409203 6.328193 5.213391 4.260744 2.791762 29 C 6.470847 5.549889 4.968608 3.755173 2.422225 30 C 5.104704 4.165473 3.793287 2.476326 1.402938 31 C 8.789196 7.742402 6.617698 5.690521 4.221561 32 H 6.510742 7.733024 9.800509 9.936064 11.271899 33 H 4.622916 5.257984 6.614571 7.217873 8.666194 34 H 3.902708 4.656424 6.332582 6.672200 8.049571 35 H 6.077919 7.198085 9.343193 9.096564 10.165075 36 H 1.084731 2.090530 4.458221 3.863836 4.920846 37 H 4.838677 3.488484 1.082305 2.238865 2.936778 38 H 6.192571 4.836537 2.714643 2.745043 2.168160 39 H 8.148257 6.872832 5.059928 4.653361 3.406648 40 H 6.957443 6.195826 5.915263 4.625243 3.407895 41 H 4.479319 3.779586 4.067187 2.667055 2.150912 42 H 2.683599 3.844380 6.017550 5.833354 7.025832 43 H 2.807433 3.484400 5.164179 5.366654 6.685881 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408202 13.654365 13.866626 12.866783 11.541260 33 H 9.510064 10.866216 11.430740 10.747978 9.376470 34 H 9.074773 10.360066 10.723330 9.879700 8.525962 35 H 11.443960 12.491044 12.393570 11.229030 10.059264 36 H 6.242346 7.315937 7.307139 6.222106 4.923269 37 H 2.882023 4.213714 5.257454 5.297928 4.309677 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194716 9.349936 9.488595 8.505609 7.222499 43 H 7.651125 8.912239 9.309124 8.541158 7.218682 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851206 4.165214 0.000000 34 H 12.113524 4.939436 3.522841 0.000000 35 H 13.616084 5.502499 6.990103 4.269262 0.000000 36 H 8.624484 6.675666 5.406545 4.531808 5.891790 37 H 6.588699 10.656706 7.236287 7.090054 10.282918 38 H 4.579055 12.411221 9.229424 8.998299 11.725300 39 H 2.671543 14.540998 11.581064 11.185405 13.476735 40 H 2.673430 13.209350 11.385279 10.387355 11.340362 41 H 4.595656 10.793690 8.953725 7.952954 9.163439 42 H 10.812326 4.593898 3.830999 4.508119 6.114608 43 H 10.685881 5.155808 2.775914 4.419638 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592398 2.217532 0.000000 39 H 8.315435 4.660000 2.455865 0.000000 40 H 6.552652 6.323140 4.965330 4.308358 0.000000 41 H 4.121774 4.793392 4.305537 4.963725 2.482534 42 H 2.687681 6.989091 8.339877 10.265494 8.872193 43 H 3.385754 5.985330 7.572230 9.711997 9.104269 41 42 43 41 H 0.000000 42 H 6.522623 0.000000 43 H 6.748175 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400620 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567053694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119402151 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000006 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2517. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3435 1184. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3010. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3264 2763. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 2 cycles NFock= 2 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 -0.000000445 -0.000000077 -0.000000232 2 9 -0.000000091 0.000001180 -0.000000041 3 9 0.000000368 0.000000050 0.000000241 4 8 -0.000000367 0.000000137 -0.000000232 5 1 -0.000000327 0.000000359 -0.000000247 6 7 -0.000000302 0.000000225 -0.000000187 7 7 0.000000091 0.000000100 0.000000068 8 7 -0.000000099 -0.000000053 -0.000000051 9 7 0.000000014 -0.000000234 0.000000115 10 7 0.000000344 -0.000000799 0.000000262 11 6 -0.000000041 0.000000178 -0.000000050 12 6 -0.000000321 0.000000068 -0.000000239 13 6 -0.000000009 -0.000000125 -0.000000007 14 6 -0.000000109 0.000000042 -0.000000022 15 6 0.000000096 0.000000511 0.000000077 16 6 -0.000000033 0.000000661 0.000000020 17 6 0.000000009 0.000000771 0.000000032 18 6 0.000000257 0.000000874 0.000000165 19 6 0.000000595 0.000000988 0.000000502 20 6 0.000000478 0.000000331 0.000000390 21 6 0.000000034 0.000000012 0.000000083 22 6 -0.000000049 -0.000000140 -0.000000193 23 6 -0.000000376 -0.000000198 -0.000000339 24 6 -0.000000141 -0.000000306 -0.000000038 25 6 -0.000000014 -0.000000406 -0.000000077 26 6 -0.000000182 -0.000000502 -0.000000219 27 6 -0.000000090 -0.000000660 -0.000000090 28 6 0.000000163 -0.000000597 0.000000125 29 6 0.000000342 -0.000000477 0.000000199 30 6 0.000000246 -0.000000436 0.000000164 31 6 0.000000287 -0.000000747 0.000000117 32 1 0.000000048 0.000000308 0.000000050 33 1 -0.000000500 0.000000025 -0.000000357 34 1 -0.000000275 0.000000678 -0.000000179 35 1 0.000000394 0.000001190 0.000000298 36 1 0.000000254 -0.000000046 0.000000173 37 1 -0.000000542 -0.000000284 -0.000000426 38 1 -0.000000400 -0.000000546 -0.000000286 39 1 -0.000000222 -0.000000747 -0.000000174 40 1 0.000000542 -0.000000464 0.000000369 41 1 0.000000361 -0.000000271 0.000000259 42 1 0.000000169 -0.000000235 0.000000108 43 1 -0.000000157 -0.000000340 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000034 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 26 71 DE= 7.28D-12 DEPred=-1.26D-12 R=-5.77D+00 Trust test=-5.77D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00325 0.00551 0.00657 0.01094 Eigenvalues --- 0.01269 0.01452 0.01568 0.01588 0.01796 Eigenvalues --- 0.01832 0.01864 0.01888 0.02020 0.02063 Eigenvalues --- 0.02077 0.02112 0.02126 0.02132 0.02167 Eigenvalues --- 0.02169 0.02184 0.02196 0.02202 0.02245 Eigenvalues --- 0.02286 0.02339 0.02432 0.02455 0.02476 Eigenvalues --- 0.02600 0.03912 0.04647 0.05426 0.05530 Eigenvalues --- 0.05691 0.06546 0.06605 0.07323 0.07436 Eigenvalues --- 0.07831 0.08446 0.09181 0.11751 0.12804 Eigenvalues --- 0.15166 0.15606 0.15852 0.15898 0.15977 Eigenvalues --- 0.16002 0.16003 0.16007 0.16026 0.16095 Eigenvalues --- 0.16153 0.16690 0.18878 0.21180 0.22009 Eigenvalues --- 0.22946 0.23082 0.23429 0.23732 0.23870 Eigenvalues --- 0.24116 0.24593 0.24759 0.24962 0.24991 Eigenvalues --- 0.25100 0.25680 0.25903 0.26080 0.26611 Eigenvalues --- 0.27067 0.29711 0.32579 0.33993 0.34365 Eigenvalues --- 0.34586 0.34917 0.35039 0.35290 0.35300 Eigenvalues --- 0.35313 0.35388 0.35418 0.35598 0.35770 Eigenvalues --- 0.35936 0.36113 0.36448 0.37372 0.40079 Eigenvalues --- 0.40966 0.41348 0.41489 0.41897 0.42355 Eigenvalues --- 0.43628 0.43712 0.44715 0.44910 0.45445 Eigenvalues --- 0.45873 0.46368 0.46614 0.47021 0.48300 Eigenvalues --- 0.48793 0.51444 0.52231 0.52504 0.53120 Eigenvalues --- 0.53752 0.54079 0.55252 0.56497 0.57446 Eigenvalues --- 0.59967 0.67509 1.26187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-6.70820212D-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: 0.65808 0.34192 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 0.00000 -0.00000 0.00000 0.00000 2.55214 R4 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 -0.00000 0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 -0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 -0.00000 0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 -0.00000 -0.00000 0.00000 -0.00000 2.49557 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49499 0.00000 -0.00000 0.00000 0.00000 2.49499 R11 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 -0.00000 -0.00000 0.00000 0.00000 2.71905 R13 2.53760 0.00000 -0.00000 0.00000 0.00000 2.53760 R14 2.52656 -0.00000 0.00000 -0.00000 -0.00000 2.52656 R15 2.19763 0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 0.00000 -0.00000 0.00000 0.00000 2.92914 R19 2.05534 -0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 -0.00000 -0.00000 -0.00000 2.06438 R21 2.94844 0.00000 0.00000 -0.00000 -0.00000 2.94844 R22 2.79021 -0.00000 -0.00000 0.00000 0.00000 2.79021 R23 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64146 0.00000 -0.00000 0.00000 0.00000 2.64146 R28 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R29 2.06107 0.00000 -0.00000 0.00000 0.00000 2.06107 R30 2.58858 0.00000 -0.00000 0.00000 0.00000 2.58858 R31 2.60970 -0.00000 0.00000 -0.00000 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1.78475 -0.00000 0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 -0.00000 -0.00000 0.00000 0.00000 1.91695 A6 2.11052 -0.00000 -0.00000 0.00000 0.00000 2.11052 A7 2.24793 0.00000 0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 0.00000 0.00000 0.00000 0.00000 1.95546 A9 2.01093 -0.00000 -0.00000 0.00000 0.00000 2.01093 A10 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A11 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A12 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A13 2.21985 0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 -0.00000 0.00000 -0.00000 0.00000 1.88106 A17 1.91698 0.00000 0.00000 -0.00000 -0.00000 1.91698 A18 1.92903 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A20 1.91761 0.00000 -0.00000 0.00000 0.00000 1.91761 A21 1.82799 0.00000 -0.00000 0.00000 0.00000 1.82799 A22 1.95608 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -3.12102 D41 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 D42 -1.10342 0.00000 0.00000 0.00000 0.00000 -1.10342 D43 -2.24580 -0.00000 0.00000 -0.00000 -0.00000 -2.24580 D44 1.00138 -0.00000 0.00000 -0.00000 -0.00000 1.00138 D45 0.14492 -0.00000 -0.00000 0.00000 -0.00000 0.14492 D46 -3.00558 -0.00000 -0.00000 -0.00000 -0.00000 -3.00558 D47 -1.89534 -0.00000 -0.00000 0.00000 0.00000 -1.89534 D48 1.23735 -0.00000 -0.00000 0.00000 -0.00000 1.23735 D49 2.30363 -0.00000 -0.00000 0.00000 0.00000 2.30363 D50 -0.84687 -0.00000 -0.00000 0.00000 0.00000 -0.84687 D51 -3.06592 -0.00000 0.00000 -0.00000 -0.00000 -3.06592 D52 0.01342 -0.00000 -0.00000 -0.00000 -0.00000 0.01342 D53 -0.02616 -0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05318 -0.00000 -0.00000 0.00000 0.00000 3.05318 D55 0.01758 -0.00000 0.00000 -0.00000 -0.00000 0.01758 D56 3.10871 0.00000 -0.00000 -0.00000 -0.00000 3.10871 D57 -3.01955 -0.00000 -0.00000 -0.00000 -0.00000 -3.01955 D58 0.07158 0.00000 -0.00000 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0.00000 3.13509 D77 -3.12244 -0.00000 -0.00000 -0.00000 -0.00000 -3.12244 D78 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D79 -3.01345 -0.00000 -0.00000 -0.00000 -0.00000 -3.01346 D80 0.12550 -0.00000 -0.00000 0.00000 -0.00000 0.12550 D81 0.14086 -0.00000 -0.00000 -0.00000 -0.00000 0.14086 D82 -3.00337 -0.00000 -0.00000 0.00000 -0.00000 -3.00338 D83 -3.14070 0.00000 -0.00000 0.00000 0.00000 -3.14070 D84 0.01126 -0.00000 -0.00000 0.00000 -0.00000 0.01126 D85 0.00354 0.00000 -0.00000 0.00000 -0.00000 0.00354 D86 -3.12769 -0.00000 -0.00000 0.00000 -0.00000 -3.12769 D87 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D88 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D89 -0.00330 0.00000 0.00000 -0.00000 0.00000 -0.00330 D90 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D91 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D92 -3.13951 -0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D93 3.13002 0.00000 0.00000 0.00000 0.00000 3.13002 D94 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 0.00000 0.00000 -0.00000 0.00000 3.13715 D98 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D99 0.00118 0.00000 -0.00000 0.00000 0.00000 0.00118 D100 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 -0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.580330D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180824 5.337590 7.760669 2 9 0 -0.065334 7.397996 1.234121 3 9 0 2.941060 10.139647 4.857079 4 8 0 2.665822 5.910225 5.075261 5 1 0 1.717761 5.731087 5.009072 6 7 0 4.865936 6.190712 1.581532 7 7 0 4.824219 8.209458 2.603028 8 7 0 4.673129 7.215003 3.505712 9 7 0 1.850000 7.718107 8.777659 10 7 0 -0.031879 9.146392 15.999499 11 6 0 4.939197 7.543450 1.468842 12 6 0 4.689485 6.023405 2.879549 13 6 0 4.375558 7.505611 4.883142 14 6 0 2.865278 7.303771 5.167619 15 6 0 2.033316 8.086897 4.105114 16 6 0 1.298530 7.379776 3.150199 17 6 0 0.637450 8.089845 2.156829 18 6 0 0.641850 9.487200 2.121824 19 6 0 1.402785 10.181003 3.048613 20 6 0 2.095267 9.476725 3.997752 21 6 0 2.499604 7.834536 6.496029 22 6 0 2.164476 7.109590 7.622654 23 6 0 1.772730 5.494184 9.386778 24 6 0 1.638390 6.841803 9.765017 25 6 0 1.282458 7.313118 11.110283 26 6 0 1.203259 6.432855 12.198618 27 6 0 0.864313 6.900218 13.459518 28 6 0 0.600942 8.264505 13.644909 29 6 0 0.679973 9.154707 12.563808 30 6 0 1.019253 8.676857 11.308207 31 6 0 0.251997 8.750669 14.943451 32 1 0 5.089523 8.052585 0.526562 33 1 0 4.570696 5.088837 3.406844 34 1 0 1.273432 6.296772 3.125138 35 1 0 0.009651 9.985059 1.385600 36 1 0 2.496897 8.912404 6.617828 37 1 0 1.634150 4.615686 10.003560 38 1 0 1.414520 5.375946 12.075084 39 1 0 0.805566 6.217434 14.300471 40 1 0 0.474735 10.209457 12.714201 41 1 0 1.082977 9.354958 10.464125 42 1 0 4.665398 8.536177 5.075206 43 1 0 4.939804 6.833743 5.533993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203217 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817899 4.495361 4.577660 0.967104 0.000000 6 N 6.791126 5.088776 5.479822 4.138275 4.676568 7 N 6.468109 5.141994 3.514636 4.007130 4.645584 8 N 5.276450 5.258007 3.657841 2.862728 3.632671 9 N 2.609708 7.789476 4.735528 4.200209 4.262392 10 N 9.342449 14.868571 11.574907 11.708516 11.641093 11 C 7.215368 5.012143 4.713061 4.565295 5.118158 12 C 5.530738 5.215864 4.889894 2.988173 3.667624 13 C 4.218689 5.748778 2.999435 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953271 15 C 4.576411 3.622363 2.367116 2.465593 2.542943 16 C 5.119121 2.351980 3.637064 2.781175 2.519790 17 C 6.431169 1.350537 4.098739 4.169207 3.855659 18 C 7.168283 2.377582 3.632310 5.061028 4.858207 19 C 6.802020 3.632200 2.374563 4.893068 4.872819 20 C 5.594578 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870021 2.862617 2.397746 2.691992 22 C 1.777442 6.772634 4.175253 2.859901 2.988417 23 C 1.683833 8.571394 6.592686 4.422655 4.384456 24 C 2.564040 8.717122 6.054799 4.890528 4.884568 25 C 3.991201 9.968065 7.059942 6.348487 6.317997 26 C 4.674466 11.079758 8.405859 7.290709 7.242014 27 C 6.054080 12.270793 9.423839 8.632571 8.573522 28 C 6.759226 12.458829 9.285380 9.123882 9.068803 29 C 6.316097 11.489270 8.091743 8.399321 8.358961 30 C 5.008491 10.212690 6.888408 7.015344 6.988890 31 C 8.183021 13.779555 10.530680 10.548736 10.486097 32 H 8.256151 5.244203 5.265462 5.581640 6.070505 33 H 4.972842 5.616556 5.501779 2.662112 3.334494 34 H 4.819911 2.565333 4.533023 2.427169 2.016590 35 H 8.182571 2.592578 4.546232 6.105171 5.843241 36 H 3.766336 6.151647 2.191722 3.379516 3.649100 37 H 2.418792 9.355884 7.662143 5.198875 5.118205 38 H 4.382108 11.126776 8.781957 7.130829 7.081427 39 H 6.740509 13.148448 10.446135 9.415913 9.348729 40 H 7.154251 11.831662 8.235412 9.035356 8.998329 41 H 4.965197 9.504803 5.958789 6.588735 6.579741 42 H 4.859607 6.199130 2.364749 3.300596 4.069578 43 H 3.848186 6.622589 3.922014 2.496862 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871207 6.001383 0.000000 10 N 15.511365 14.280231 13.489332 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440888 12 C 1.320596 2.207588 1.346200 6.761834 14.289067 13 C 3.587487 2.428089 1.438859 4.646597 12.070256 14 C 4.254592 3.351842 2.457262 3.772911 11.363028 15 C 4.241193 3.171817 2.843957 4.690660 12.118745 16 C 4.074430 3.663093 3.397272 5.664529 13.038230 17 C 4.670949 4.212177 4.344139 6.741206 13.899058 18 C 5.385318 4.399590 4.830035 6.992100 13.898199 19 C 5.483444 3.973883 4.438609 6.252026 13.071119 20 C 4.930782 3.316384 3.464515 5.099059 12.193269 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822205 1.342843 8.896296 23 C 8.424663 7.918559 6.779415 2.307126 7.766809 24 C 8.821021 7.957015 6.966191 1.336998 6.853444 25 C 10.241983 9.258557 8.326810 2.434595 5.384498 26 C 11.233715 10.408796 9.392463 3.711214 4.830688 27 C 12.554001 11.630062 10.662290 4.853898 3.507130 28 C 12.962094 11.822108 10.976679 5.054584 2.592736 29 C 12.120972 10.829840 10.087460 4.215176 3.508672 30 C 10.751098 9.511907 8.738807 2.830727 4.830483 31 C 14.366026 13.171339 12.358258 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569696 14.007941 34 H 3.911528 4.066824 3.542023 5.856930 13.250410 35 H 6.165951 5.273988 5.823754 7.947861 14.638004 36 H 6.195501 4.693526 4.159618 2.551410 9.719322 37 H 9.157276 8.823810 7.629801 3.342820 7.697678 38 H 11.076586 10.458235 9.350657 4.067969 5.631108 39 H 13.351357 12.527885 11.509996 5.817586 3.488095 40 H 12.624155 11.187218 10.554124 4.857421 3.489979 41 H 10.159906 8.780997 8.117148 2.472199 5.650379 42 H 4.212740 2.498726 2.051553 4.722697 11.907014 43 H 4.005108 3.239831 2.080960 4.566220 11.814940 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960986 3.579838 2.535609 1.560245 0.000000 16 C 4.013503 3.662181 3.533698 2.555477 1.397065 17 C 4.390547 4.605593 4.663428 3.827008 2.396720 18 C 4.761486 5.381020 5.048975 4.357507 2.798297 19 C 4.685998 5.302509 4.400068 3.861028 2.428795 20 C 4.268592 4.461588 3.141486 2.585195 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448997 22 C 6.764371 5.482017 3.542688 2.560473 3.653138 23 C 8.770389 7.150635 5.577033 4.719065 5.889486 24 C 8.956236 7.575529 5.636084 4.780663 5.808678 25 C 10.314173 9.000899 6.955688 6.149850 7.087659 26 C 11.415724 9.958237 8.045525 7.277070 8.302389 27 C 12.680487 11.284347 9.287065 8.539456 9.501561 28 C 12.945926 11.731654 9.570382 8.826929 9.648365 29 C 11.993141 10.939202 8.681561 7.931276 8.632571 30 C 10.651933 9.568370 7.342892 6.557438 7.298009 31 C 14.317552 13.140282 10.943662 10.222017 11.003783 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989265 34 H 4.211337 3.435762 3.764978 2.778445 2.177688 35 H 5.501709 6.310897 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918488 2.196932 2.685164 37 H 9.609191 7.878343 6.487347 5.668140 6.855677 38 H 11.384805 9.782764 8.063947 7.316712 8.441125 39 H 13.546067 12.064822 10.153341 9.425048 10.437795 40 H 12.389396 11.489454 9.157112 8.432592 9.002823 41 H 9.953246 9.035039 6.738586 5.952893 6.553483 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786643 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583847 4.728790 5.031522 4.312029 3.016896 22 C 4.563520 5.759162 6.183085 5.561978 4.329899 23 C 6.532629 7.765210 8.366757 7.891481 6.708671 24 C 6.645355 7.774575 8.149210 7.504389 6.357114 25 C 7.960379 9.010198 9.269811 8.557439 7.478632 26 C 9.098331 10.193296 10.544477 9.889946 8.792897 27 C 10.329597 11.367385 11.631220 10.928882 9.883251 28 C 10.555014 11.489466 11.587845 10.798029 9.837181 29 C 9.599429 10.461403 10.447346 9.597640 8.688157 30 C 8.265199 9.178131 9.229774 8.404193 7.432385 31 C 11.918698 12.809487 12.848680 12.035670 11.123539 32 H 4.659160 4.741320 4.938094 4.948023 4.800302 33 H 4.002666 5.102843 6.035951 6.007840 5.072522 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942807 2.710086 37 H 7.397391 8.639119 9.318695 8.910532 7.740288 38 H 9.147806 10.312171 10.796611 10.225747 9.084222 39 H 11.221524 12.288296 12.611012 11.944491 10.882661 40 H 10.007790 10.769277 10.618288 9.710082 8.896039 41 H 7.579004 8.414877 8.355002 7.468229 6.546261 42 H 4.047062 4.994047 5.080930 4.178179 2.941278 43 H 4.386286 5.611887 6.095584 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469205 0.000000 26 C 6.013713 4.724549 3.018583 2.505791 1.402002 27 C 7.213689 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213391 4.260744 2.791762 29 C 6.470847 5.549889 4.968608 3.755172 2.422225 30 C 5.104704 4.165473 3.793287 2.476326 1.402938 31 C 8.789196 7.742402 6.617698 5.690521 4.221561 32 H 6.510742 7.733024 9.800508 9.936064 11.271898 33 H 4.622915 5.257983 6.614570 7.217872 8.666193 34 H 3.902708 4.656424 6.332582 6.672200 8.049570 35 H 6.077919 7.198085 9.343193 9.096564 10.165076 36 H 1.084731 2.090530 4.458221 3.863836 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936778 38 H 6.192571 4.836537 2.714642 2.745043 2.168160 39 H 8.148257 6.872832 5.059928 4.653361 3.406648 40 H 6.957443 6.195826 5.915263 4.625243 3.407895 41 H 4.479319 3.779586 4.067187 2.667055 2.150912 42 H 2.683599 3.844379 6.017550 5.833354 7.025832 43 H 2.807432 3.484400 5.164178 5.366654 6.685880 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408202 13.654365 13.866625 12.866783 11.541260 33 H 9.510063 10.866215 11.430739 10.747977 9.376469 34 H 9.074772 10.360065 10.723330 9.879701 8.525963 35 H 11.443960 12.491044 12.393571 11.229032 10.059266 36 H 6.242346 7.315938 7.307139 6.222106 4.923268 37 H 2.882022 4.213714 5.257454 5.297928 4.309677 38 H 1.084872 2.131382 3.386744 3.880392 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396886 2.147367 1.084600 42 H 8.194716 9.349936 9.488595 8.505608 7.222498 43 H 7.651125 8.912239 9.309123 8.541156 7.218680 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851205 4.165214 0.000000 34 H 12.113524 4.939436 3.522841 0.000000 35 H 13.616085 5.502498 6.990103 4.269262 0.000000 36 H 8.624484 6.675666 5.406545 4.531809 5.891790 37 H 6.588699 10.656705 7.236286 7.090054 10.282918 38 H 4.579055 12.411221 9.229423 8.998298 11.725300 39 H 2.671543 14.540998 11.581064 11.185404 13.476734 40 H 2.673430 13.209349 11.385277 10.387356 11.340364 41 H 4.595656 10.793689 8.953724 7.952956 9.163442 42 H 10.812325 4.593898 3.830998 4.508119 6.114608 43 H 10.685880 5.155808 2.775914 4.419639 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592398 2.217531 0.000000 39 H 8.315435 4.659999 2.455865 0.000000 40 H 6.552652 6.323140 4.965330 4.308358 0.000000 41 H 4.121774 4.793393 4.305537 4.963725 2.482534 42 H 2.687681 6.989091 8.339878 10.265495 8.872191 43 H 3.385753 5.985329 7.572231 9.711998 9.104267 41 42 43 41 H 0.000000 42 H 6.522621 0.000000 43 H 6.748173 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400620 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567373427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119721889 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3306 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3272 1777. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 1 cycles NFock= 1 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 -0.000000395 -0.000000229 -0.000000423 2 9 -0.000000020 0.000001246 0.000000071 3 9 0.000000720 0.000000317 0.000000566 4 8 -0.000000257 0.000000176 -0.000000240 5 1 -0.000000461 0.000000310 -0.000000250 6 7 -0.000000316 0.000000181 -0.000000264 7 7 0.000000117 0.000000026 0.000000078 8 7 -0.000000083 0.000000056 -0.000000095 9 7 0.000000087 -0.000000180 -0.000000173 10 7 0.000000394 -0.000000857 0.000000089 11 6 -0.000000049 0.000000267 0.000000024 12 6 -0.000000339 0.000000052 -0.000000204 13 6 -0.000000057 -0.000000207 -0.000000067 14 6 0.000000049 0.000000219 -0.000000060 15 6 0.000000072 0.000000085 0.000000107 16 6 -0.000000164 0.000000700 -0.000000168 17 6 0.000000180 0.000001299 0.000000146 18 6 0.000000452 0.000000984 0.000000469 19 6 0.000000170 0.000000181 -0.000000015 20 6 0.000000109 0.000000563 0.000000022 21 6 0.000000054 -0.000000055 -0.000000031 22 6 -0.000000177 0.000000025 0.000000258 23 6 -0.000000413 -0.000000363 -0.000000180 24 6 -0.000000067 -0.000000208 -0.000000313 25 6 -0.000000049 -0.000000405 0.000000051 26 6 -0.000000161 -0.000000591 -0.000000030 27 6 -0.000000027 -0.000000725 -0.000000096 28 6 0.000000212 -0.000000698 -0.000000034 29 6 0.000000293 -0.000000427 0.000000142 30 6 0.000000185 -0.000000289 0.000000100 31 6 0.000000162 -0.000000581 0.000000559 32 1 0.000000051 0.000000306 0.000000034 33 1 -0.000000505 -0.000000014 -0.000000347 34 1 -0.000000259 0.000000690 -0.000000149 35 1 0.000000496 0.000001107 0.000000435 36 1 0.000000245 0.000000017 0.000000177 37 1 -0.000000566 -0.000000374 -0.000000364 38 1 -0.000000354 -0.000000562 -0.000000301 39 1 -0.000000189 -0.000000731 -0.000000155 40 1 0.000000500 -0.000000449 0.000000375 41 1 0.000000334 -0.000000297 0.000000233 42 1 0.000000178 -0.000000212 0.000000125 43 1 -0.000000154 -0.000000354 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001299 RMS 0.000000373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000086 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 26 72 Trust test= 0.00D+00 RLast= 5.31D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00320 0.00555 0.00664 0.01083 Eigenvalues --- 0.01265 0.01443 0.01547 0.01572 0.01794 Eigenvalues --- 0.01821 0.01836 0.01910 0.02018 0.02063 Eigenvalues --- 0.02072 0.02112 0.02126 0.02131 0.02164 Eigenvalues --- 0.02168 0.02180 0.02196 0.02204 0.02222 Eigenvalues --- 0.02284 0.02342 0.02432 0.02455 0.02478 Eigenvalues --- 0.02603 0.03925 0.04618 0.05426 0.05512 Eigenvalues --- 0.05694 0.06535 0.06568 0.07309 0.07409 Eigenvalues --- 0.07769 0.08446 0.09145 0.11760 0.12788 Eigenvalues --- 0.15092 0.15575 0.15817 0.15877 0.15977 Eigenvalues --- 0.16001 0.16003 0.16006 0.16023 0.16092 Eigenvalues --- 0.16154 0.16658 0.18782 0.21136 0.22009 Eigenvalues --- 0.22873 0.23033 0.23400 0.23732 0.23892 Eigenvalues --- 0.24121 0.24503 0.24760 0.24940 0.25001 Eigenvalues --- 0.25096 0.25688 0.25903 0.26085 0.26604 Eigenvalues --- 0.26950 0.29680 0.32578 0.33861 0.34365 Eigenvalues --- 0.34569 0.34907 0.35038 0.35286 0.35299 Eigenvalues --- 0.35313 0.35388 0.35415 0.35596 0.35763 Eigenvalues --- 0.35868 0.36056 0.36405 0.37474 0.40051 Eigenvalues --- 0.40986 0.41378 0.41480 0.41831 0.42355 Eigenvalues --- 0.43640 0.43717 0.44730 0.44761 0.45447 Eigenvalues --- 0.45862 0.46373 0.46606 0.47029 0.48362 Eigenvalues --- 0.48717 0.51419 0.52229 0.52514 0.53074 Eigenvalues --- 0.53671 0.54047 0.55085 0.56518 0.57392 Eigenvalues --- 0.59958 0.67291 1.26217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-9.31818270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09138 0.90862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 0.00000 0.00000 -0.00000 0.00000 3.18198 R3 2.55214 -0.00000 -0.00000 0.00000 -0.00000 2.55214 R4 2.60019 0.00000 0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 0.00000 0.00000 -0.00000 0.00000 1.82756 R6 2.66598 0.00000 0.00000 -0.00000 0.00000 2.66598 R7 2.56889 0.00000 0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 0.00000 0.00000 0.00000 0.00000 2.49557 R9 2.55400 -0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 -0.00000 0.00000 0.00000 2.49499 R11 2.54395 0.00000 0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 0.00000 -0.00000 0.00000 0.00000 2.71905 R13 2.53760 -0.00000 -0.00000 0.00000 -0.00000 2.53760 R14 2.52656 0.00000 0.00000 -0.00000 0.00000 2.52656 R15 2.19763 -0.00000 -0.00000 0.00000 -0.00000 2.19763 R16 2.04380 0.00000 0.00000 -0.00000 0.00000 2.04380 R17 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R18 2.92914 -0.00000 -0.00000 0.00000 -0.00000 2.92914 R19 2.05534 0.00000 0.00000 -0.00000 0.00000 2.05534 R20 2.06438 0.00000 0.00000 -0.00000 0.00000 2.06438 R21 2.94844 0.00000 0.00000 -0.00000 0.00000 2.94844 R22 2.79021 0.00000 -0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 -0.00000 -0.00000 0.00000 0.00000 2.64007 R24 2.63682 0.00000 0.00000 -0.00000 0.00000 2.63682 R25 2.62394 -0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 -0.00000 -0.00000 0.00000 0.00000 2.04768 R27 2.64146 -0.00000 -0.00000 0.00000 0.00000 2.64146 R28 2.61802 -0.00000 -0.00000 0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 -0.00000 0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 -0.00000 0.00000 -0.00000 2.58858 R31 2.60970 0.00000 0.00000 -0.00000 0.00000 2.60970 R32 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R33 2.65719 0.00000 0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04526 R35 2.77640 0.00000 0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R39 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R40 2.64900 0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.65066 0.00000 -0.00000 0.00000 -0.00000 2.65066 R43 2.70193 0.00000 -0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 0.00000 -0.00000 0.00000 2.61847 R45 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R46 2.04960 -0.00000 0.00000 -0.00000 0.00000 2.04960 A1 1.55084 -0.00000 -0.00000 0.00000 0.00000 1.55084 A2 1.90292 0.00000 0.00000 -0.00000 0.00000 1.90292 A3 1.78723 -0.00000 -0.00000 0.00000 -0.00000 1.78723 A4 1.78475 0.00000 0.00000 -0.00000 0.00000 1.78475 A5 1.91695 0.00000 -0.00000 0.00000 -0.00000 1.91695 A6 2.11052 -0.00000 -0.00000 0.00000 -0.00000 2.11052 A7 2.24793 -0.00000 0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 -0.00000 -0.00000 0.00000 -0.00000 1.95546 A9 2.01093 0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 -0.00000 -0.00000 0.00000 -0.00000 2.15096 A11 2.12125 0.00000 0.00000 -0.00000 0.00000 2.12125 A12 1.92481 -0.00000 -0.00000 0.00000 0.00000 1.92481 A13 2.21985 -0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 0.00000 -0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 0.00000 0.00000 -0.00000 0.00000 1.91698 A18 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A20 1.91761 -0.00000 -0.00000 0.00000 -0.00000 1.91761 A21 1.82799 -0.00000 -0.00000 0.00000 0.00000 1.82799 A22 1.95608 0.00000 -0.00000 0.00000 0.00000 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2.10864 A60 2.07083 0.00000 0.00000 -0.00000 0.00000 2.07083 A61 2.08767 0.00000 0.00000 -0.00000 -0.00000 2.08767 A62 2.10128 0.00000 -0.00000 0.00000 0.00000 2.10128 A63 2.09423 -0.00000 0.00000 -0.00000 0.00000 2.09423 A64 2.10035 -0.00000 0.00000 -0.00000 0.00000 2.10035 A65 2.09081 0.00000 -0.00000 0.00000 0.00000 2.09081 A66 2.09202 -0.00000 -0.00000 -0.00000 -0.00000 2.09202 A67 2.08673 0.00000 0.00000 -0.00000 -0.00000 2.08673 A68 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A69 2.10268 0.00000 -0.00000 0.00000 0.00000 2.10268 A70 2.10482 -0.00000 -0.00000 0.00000 -0.00000 2.10482 A71 2.07936 -0.00000 -0.00000 0.00000 0.00000 2.07936 A72 2.09900 0.00000 0.00000 -0.00000 0.00000 2.09900 A73 3.14188 0.00000 -0.00000 0.00000 0.00000 3.14188 A74 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 D1 -0.00816 -0.00000 -0.00000 0.00000 0.00000 -0.00816 D2 3.07558 -0.00000 -0.00000 0.00000 0.00000 3.07558 D3 0.00147 0.00000 -0.00000 0.00000 -0.00000 0.00147 D4 3.13060 0.00000 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0.00000 0.00000 -2.44382 D23 -1.23873 0.00000 0.00000 0.00000 0.00000 -1.23873 D24 2.93458 0.00000 -0.00000 0.00000 0.00000 2.93458 D25 0.84582 0.00000 0.00000 0.00000 0.00000 0.84582 D26 0.01281 0.00000 0.00000 -0.00000 -0.00000 0.01281 D27 -3.07380 0.00000 0.00000 -0.00000 -0.00000 -3.07380 D28 -0.01189 -0.00000 -0.00000 0.00000 0.00000 -0.01189 D29 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D30 1.20705 0.00000 0.00000 0.00000 0.00000 1.20705 D31 -0.89110 -0.00000 0.00000 0.00000 0.00000 -0.89110 D32 -2.95694 0.00000 0.00000 0.00000 0.00000 -2.95694 D33 -2.99504 0.00000 0.00000 0.00000 0.00000 -2.99504 D34 1.19000 -0.00000 0.00000 -0.00000 0.00000 1.19000 D35 -0.87585 0.00000 0.00000 0.00000 0.00000 -0.87585 D36 -0.89370 0.00000 0.00000 0.00000 0.00000 -0.89370 D37 -2.99185 -0.00000 0.00000 0.00000 0.00000 -2.99185 D38 1.22549 0.00000 0.00000 0.00000 0.00000 1.22549 D39 -0.08501 0.00000 -0.00000 0.00000 0.00000 -0.08501 D40 -3.12102 0.00000 -0.00000 0.00000 0.00000 -3.12102 D41 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0.00000 -0.00000 0.00000 3.13624 D60 -0.04810 -0.00000 -0.00000 0.00000 -0.00000 -0.04810 D61 0.05479 0.00000 0.00000 -0.00000 -0.00000 0.05479 D62 -3.12956 -0.00000 -0.00000 0.00000 -0.00000 -3.12956 D63 -3.10513 0.00000 0.00000 -0.00000 0.00000 -3.10513 D64 0.07873 -0.00000 0.00000 0.00000 0.00000 0.07873 D65 0.07982 0.00000 0.00000 -0.00000 0.00000 0.07982 D66 -3.01951 0.00000 0.00000 -0.00000 0.00000 -3.01951 D67 -0.03502 -0.00000 -0.00000 0.00000 -0.00000 -0.03502 D68 3.06224 -0.00000 -0.00000 0.00000 -0.00000 3.06224 D69 3.04960 -0.00000 -0.00000 0.00000 -0.00000 3.04960 D70 -0.04037 0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.06220 0.00000 0.00000 0.00000 0.00000 0.06220 D72 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D73 -3.07063 0.00000 -0.00000 0.00000 0.00000 -3.07063 D74 0.00848 0.00000 -0.00000 0.00000 0.00000 0.00848 D75 0.00556 -0.00000 0.00000 -0.00000 0.00000 0.00556 D76 3.13509 -0.00000 -0.00000 -0.00000 -0.00000 3.13509 D77 -3.12244 0.00000 0.00000 -0.00000 0.00000 -3.12244 D78 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D79 -3.01346 0.00000 0.00000 -0.00000 0.00000 -3.01345 D80 0.12550 0.00000 0.00000 0.00000 0.00000 0.12550 D81 0.14086 0.00000 0.00000 0.00000 0.00000 0.14086 D82 -3.00338 0.00000 0.00000 0.00000 0.00000 -3.00337 D83 -3.14070 -0.00000 -0.00000 0.00000 0.00000 -3.14070 D84 0.01126 0.00000 0.00000 0.00000 0.00000 0.01126 D85 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D86 -3.12769 0.00000 0.00000 -0.00000 0.00000 -3.12769 D87 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D88 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D89 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D90 3.14001 0.00000 -0.00000 -0.00000 -0.00000 3.14001 D91 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D92 -3.13951 0.00000 0.00000 -0.00000 0.00000 -3.13951 D93 3.13002 -0.00000 -0.00000 0.00000 -0.00000 3.13002 D94 -0.00806 -0.00000 -0.00000 0.00000 -0.00000 -0.00806 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D96 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 -0.00000 -0.00000 0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D99 0.00118 -0.00000 -0.00000 0.00000 0.00000 0.00118 D100 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D101 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D102 -0.00182 -0.00000 -0.00000 0.00000 0.00000 -0.00182 D103 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D104 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.819209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180824 5.337589 7.760669 2 9 0 -0.065335 7.397997 1.234123 3 9 0 2.941063 10.139647 4.857079 4 8 0 2.665822 5.910224 5.075261 5 1 0 1.717762 5.731087 5.009072 6 7 0 4.865934 6.190713 1.581530 7 7 0 4.824219 8.209458 2.603027 8 7 0 4.673129 7.215002 3.505711 9 7 0 1.850001 7.718107 8.777659 10 7 0 -0.031881 9.146393 15.999499 11 6 0 4.939197 7.543450 1.468841 12 6 0 4.689484 6.023405 2.879547 13 6 0 4.375559 7.505610 4.883141 14 6 0 2.865280 7.303771 5.167619 15 6 0 2.033317 8.086897 4.105114 16 6 0 1.298530 7.379777 3.150200 17 6 0 0.637449 8.089846 2.156831 18 6 0 0.641850 9.487200 2.121826 19 6 0 1.402786 10.181003 3.048614 20 6 0 2.095268 9.476725 3.997753 21 6 0 2.499606 7.834536 6.496029 22 6 0 2.164477 7.109590 7.622654 23 6 0 1.772730 5.494184 9.386778 24 6 0 1.638390 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203261 6.432855 12.198619 27 6 0 0.864314 6.900219 13.459518 28 6 0 0.600941 8.264505 13.644909 29 6 0 0.679970 9.154707 12.563807 30 6 0 1.019251 8.676857 11.308206 31 6 0 0.251995 8.750669 14.943450 32 1 0 5.089522 8.052586 0.526561 33 1 0 4.570695 5.088837 3.406842 34 1 0 1.273431 6.296772 3.125139 35 1 0 0.009651 9.985060 1.385603 36 1 0 2.496899 8.912404 6.617829 37 1 0 1.634149 4.615686 10.003560 38 1 0 1.414524 5.375947 12.075085 39 1 0 0.805569 6.217435 14.300471 40 1 0 0.474730 10.209457 12.714200 41 1 0 1.082974 9.354957 10.464123 42 1 0 4.665400 8.536175 5.075205 43 1 0 4.939805 6.833742 5.533991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203216 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817899 4.495361 4.577660 0.967104 0.000000 6 N 6.791127 5.088777 5.479821 4.138276 4.676568 7 N 6.468109 5.141994 3.514635 4.007130 4.645584 8 N 5.276451 5.258008 3.657840 2.862729 3.632671 9 N 2.609708 7.789475 4.735528 4.200209 4.262392 10 N 9.342449 14.868568 11.574907 11.708516 11.641093 11 C 7.215368 5.012144 4.713060 4.565296 5.118158 12 C 5.530739 5.215864 4.889894 2.988173 3.667624 13 C 4.218690 5.748778 2.999435 2.346351 3.198230 14 C 3.325396 4.906096 2.853835 1.410775 1.953271 15 C 4.576410 3.622363 2.367115 2.465593 2.542942 16 C 5.119121 2.351980 3.637064 2.781175 2.519790 17 C 6.431168 1.350537 4.098739 4.169207 3.855658 18 C 7.168282 2.377582 3.632310 5.061028 4.858207 19 C 6.802019 3.632200 2.374563 4.893068 4.872819 20 C 5.594578 4.077618 1.375963 3.769149 3.898087 21 C 2.817034 5.870021 2.862617 2.397746 2.691992 22 C 1.777442 6.772634 4.175253 2.859901 2.988417 23 C 1.683833 8.571393 6.592686 4.422656 4.384456 24 C 2.564040 8.717120 6.054799 4.890528 4.884568 25 C 3.991201 9.968063 7.059942 6.348487 6.317997 26 C 4.674466 11.079756 8.405859 7.290710 7.242014 27 C 6.054080 12.270791 9.423839 8.632571 8.573522 28 C 6.759226 12.458827 9.285380 9.123882 9.068802 29 C 6.316097 11.489267 8.091743 8.399321 8.358960 30 C 5.008490 10.212686 6.888408 7.015344 6.988889 31 C 8.183021 13.779552 10.530680 10.548736 10.486096 32 H 8.256152 5.244204 5.265461 5.581640 6.070505 33 H 4.972843 5.616556 5.501779 2.662112 3.334494 34 H 4.819911 2.565333 4.533023 2.427169 2.016590 35 H 8.182570 2.592578 4.546231 6.105171 5.843241 36 H 3.766336 6.151647 2.191722 3.379516 3.649100 37 H 2.418793 9.355882 7.662143 5.198876 5.118205 38 H 4.382108 11.126775 8.781957 7.130829 7.081427 39 H 6.740509 13.148447 10.446135 9.415913 9.348729 40 H 7.154251 11.831658 8.235412 9.035356 8.998328 41 H 4.965197 9.504799 5.958790 6.588735 6.579740 42 H 4.859608 6.199130 2.364749 3.300596 4.069578 43 H 3.848187 6.622589 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871207 6.001383 0.000000 10 N 15.511366 14.280231 13.489333 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440889 12 C 1.320596 2.207588 1.346200 6.761835 14.289068 13 C 3.587487 2.428089 1.438859 4.646598 12.070257 14 C 4.254592 3.351842 2.457262 3.772911 11.363028 15 C 4.241192 3.171817 2.843957 4.690659 12.118744 16 C 4.074429 3.663093 3.397272 5.664528 13.038228 17 C 4.670949 4.212178 4.344139 6.741205 13.899055 18 C 5.385318 4.399590 4.830035 6.992098 13.898196 19 C 5.483444 3.973883 4.438608 6.252025 13.071117 20 C 4.930781 3.316384 3.464515 5.099058 12.193268 21 C 5.696838 4.549709 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822205 1.342843 8.896296 23 C 8.424664 7.918559 6.779416 2.307126 7.766809 24 C 8.821022 7.957015 6.966192 1.336998 6.853444 25 C 10.241983 9.258558 8.326811 2.434595 5.384498 26 C 11.233716 10.408796 9.392464 3.711214 4.830688 27 C 12.554002 11.630062 10.662290 4.853898 3.507130 28 C 12.962094 11.822109 10.976680 5.054584 2.592736 29 C 12.120972 10.829840 10.087461 4.215176 3.508671 30 C 10.751099 9.511908 8.738808 2.830727 4.830483 31 C 14.366026 13.171339 12.358259 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569697 14.007943 34 H 3.911528 4.066825 3.542023 5.856929 13.250408 35 H 6.165951 5.273988 5.823754 7.947859 14.638000 36 H 6.195501 4.693525 4.159618 2.551410 9.719322 37 H 9.157278 8.823811 7.629803 3.342820 7.697678 38 H 11.076587 10.458235 9.350658 4.067969 5.631108 39 H 13.351358 12.527885 11.509996 5.817586 3.488095 40 H 12.624156 11.187218 10.554125 4.857421 3.489979 41 H 10.159906 8.780997 8.117150 2.472199 5.650379 42 H 4.212740 2.498726 2.051553 4.722698 11.907015 43 H 4.005109 3.239831 2.080960 4.566221 11.814942 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579838 2.535610 1.560245 0.000000 16 C 4.013504 3.662181 3.533699 2.555477 1.397065 17 C 4.390548 4.605593 4.663429 3.827008 2.396720 18 C 4.761486 5.381019 5.048975 4.357507 2.798297 19 C 4.685997 5.302509 4.400068 3.861028 2.428795 20 C 4.268592 4.461588 3.141486 2.585195 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448997 22 C 6.764371 5.482018 3.542689 2.560474 3.653138 23 C 8.770389 7.150636 5.577033 4.719065 5.889486 24 C 8.956236 7.575530 5.636084 4.780663 5.808677 25 C 10.314174 9.000900 6.955689 6.149850 7.087659 26 C 11.415724 9.958238 8.045526 7.277070 8.302389 27 C 12.680487 11.284348 9.287065 8.539456 9.501560 28 C 12.945926 11.731655 9.570383 8.826929 9.648364 29 C 11.993141 10.939203 8.681563 7.931276 8.632569 30 C 10.651934 9.568371 7.342893 6.557438 7.298008 31 C 14.317553 13.140283 10.943663 10.222017 11.003782 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989265 34 H 4.211337 3.435762 3.764978 2.778445 2.177688 35 H 5.501710 6.310897 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918488 2.196932 2.685164 37 H 9.609192 7.878344 6.487348 5.668140 6.855677 38 H 11.384805 9.782765 8.063947 7.316712 8.441125 39 H 13.546067 12.064823 10.153341 9.425048 10.437795 40 H 12.389396 11.489455 9.157113 8.432592 9.002822 41 H 9.953246 9.035040 6.738587 5.952893 6.553482 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786643 1.092422 2.158428 3.472717 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583847 4.728790 5.031522 4.312029 3.016895 22 C 4.563519 5.759161 6.183085 5.561978 4.329899 23 C 6.532628 7.765209 8.366756 7.891480 6.708671 24 C 6.645354 7.774574 8.149208 7.504388 6.357114 25 C 7.960378 9.010196 9.269809 8.557438 7.478632 26 C 9.098330 10.193295 10.544475 9.889945 8.792896 27 C 10.329596 11.367384 11.631218 10.928880 9.883250 28 C 10.555012 11.489464 11.587843 10.798027 9.837180 29 C 9.599426 10.461400 10.447343 9.597638 8.688156 30 C 8.265197 9.178128 9.229771 8.404191 7.432384 31 C 11.918696 12.809484 12.848677 12.035668 11.123538 32 H 4.659160 4.741320 4.938094 4.948023 4.800302 33 H 4.002666 5.102843 6.035950 6.007840 5.072522 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902515 4.897514 3.942806 2.710085 37 H 7.397390 8.639118 9.318694 8.910531 7.740288 38 H 9.147806 10.312170 10.796610 10.225746 9.084222 39 H 11.221524 12.288295 12.611010 11.944490 10.882661 40 H 10.007788 10.769274 10.618284 9.710079 8.896037 41 H 7.579002 8.414874 8.354999 7.468227 6.546259 42 H 4.047063 4.994047 5.080931 4.178179 2.941278 43 H 4.386286 5.611888 6.095584 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469205 0.000000 26 C 6.013713 4.724549 3.018583 2.505791 1.402002 27 C 7.213689 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213391 4.260744 2.791762 29 C 6.470847 5.549889 4.968608 3.755172 2.422225 30 C 5.104704 4.165473 3.793286 2.476326 1.402938 31 C 8.789196 7.742402 6.617698 5.690521 4.221561 32 H 6.510741 7.733024 9.800509 9.936064 11.271899 33 H 4.622916 5.257984 6.614571 7.217873 8.666194 34 H 3.902707 4.656423 6.332581 6.672199 8.049569 35 H 6.077918 7.198084 9.343192 9.096562 10.165073 36 H 1.084731 2.090530 4.458221 3.863836 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936778 38 H 6.192570 4.836537 2.714642 2.745043 2.168160 39 H 8.148257 6.872832 5.059928 4.653361 3.406648 40 H 6.957443 6.195826 5.915263 4.625243 3.407895 41 H 4.479319 3.779586 4.067186 2.667055 2.150912 42 H 2.683599 3.844380 6.017551 5.833355 7.025832 43 H 2.807433 3.484401 5.164180 5.366655 6.685882 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408202 13.654366 13.866626 12.866783 11.541260 33 H 9.510065 10.866216 11.430740 10.747979 9.376470 34 H 9.074772 10.360064 10.723329 9.879699 8.525961 35 H 11.443958 12.491042 12.393568 11.229028 10.059262 36 H 6.242346 7.315937 7.307139 6.222106 4.923268 37 H 2.882022 4.213714 5.257454 5.297928 4.309677 38 H 1.084872 2.131383 3.386744 3.880392 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396886 2.147367 1.084600 42 H 8.194716 9.349936 9.488596 8.505609 7.222499 43 H 7.651126 8.912240 9.309125 8.541158 7.218683 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851206 4.165214 0.000000 34 H 12.113522 4.939436 3.522841 0.000000 35 H 13.616081 5.502499 6.990103 4.269262 0.000000 36 H 8.624484 6.675666 5.406545 4.531808 5.891790 37 H 6.588699 10.656706 7.236288 7.090053 10.282916 38 H 4.579055 12.411221 9.229425 8.998298 11.725298 39 H 2.671543 14.540998 11.581065 11.185404 13.476732 40 H 2.673430 13.209349 11.385279 10.387354 11.340360 41 H 4.595656 10.793689 8.953725 7.952953 9.163438 42 H 10.812326 4.593898 3.830998 4.508119 6.114609 43 H 10.685882 5.155808 2.775914 4.419639 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592398 2.217532 0.000000 39 H 8.315435 4.659999 2.455865 0.000000 40 H 6.552652 6.323140 4.965330 4.308358 0.000000 41 H 4.121774 4.793392 4.305537 4.963725 2.482534 42 H 2.687681 6.989092 8.339877 10.265495 8.872193 43 H 3.385754 5.985330 7.572231 9.711999 9.104270 41 42 43 41 H 0.000000 42 H 6.522623 0.000000 43 H 6.748176 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400620 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567552913 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119901369 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 48. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2298 2118. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 48. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2909 1778. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 4 cycles NFock= 4 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 -0.000000426 -0.000000151 -0.000000302 2 9 -0.000000048 0.000001216 0.000000018 3 9 0.000000574 0.000000222 0.000000450 4 8 -0.000000304 0.000000162 -0.000000228 5 1 -0.000000402 0.000000323 -0.000000254 6 7 -0.000000299 0.000000190 -0.000000216 7 7 0.000000087 0.000000053 0.000000069 8 7 -0.000000095 0.000000013 -0.000000072 9 7 0.000000050 -0.000000165 -0.000000048 10 7 0.000000366 -0.000000829 0.000000191 11 6 -0.000000038 0.000000230 -0.000000004 12 6 -0.000000325 0.000000062 -0.000000226 13 6 -0.000000038 -0.000000166 -0.000000047 14 6 -0.000000028 0.000000179 -0.000000052 15 6 0.000000062 0.000000244 0.000000071 16 6 -0.000000086 0.000000710 -0.000000056 17 6 0.000000109 0.000001065 0.000000115 18 6 0.000000354 0.000000897 0.000000318 19 6 0.000000345 0.000000627 0.000000185 20 6 0.000000267 0.000000366 0.000000189 21 6 0.000000042 -0.000000025 0.000000014 22 6 -0.000000113 -0.000000067 0.000000017 23 6 -0.000000382 -0.000000313 -0.000000282 24 6 -0.000000103 -0.000000284 -0.000000186 25 6 -0.000000036 -0.000000408 0.000000002 26 6 -0.000000202 -0.000000566 -0.000000085 27 6 -0.000000097 -0.000000620 -0.000000085 28 6 0.000000175 -0.000000633 0.000000101 29 6 0.000000334 -0.000000493 0.000000244 30 6 0.000000229 -0.000000313 0.000000153 31 6 0.000000264 -0.000000710 0.000000200 32 1 0.000000051 0.000000307 0.000000040 33 1 -0.000000500 0.000000004 -0.000000351 34 1 -0.000000265 0.000000695 -0.000000163 35 1 0.000000464 0.000001143 0.000000377 36 1 0.000000249 -0.000000016 0.000000177 37 1 -0.000000551 -0.000000330 -0.000000390 38 1 -0.000000385 -0.000000561 -0.000000301 39 1 -0.000000212 -0.000000739 -0.000000185 40 1 0.000000536 -0.000000465 0.000000362 41 1 0.000000360 -0.000000279 0.000000236 42 1 0.000000171 -0.000000231 0.000000113 43 1 -0.000000153 -0.000000347 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001216 RMS 0.000000358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000026 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 26 73 DE= -4.27D-11 DEPred=-1.82D-12 R= 2.35D+01 Trust test= 2.35D+01 RLast= 4.91D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00360 0.00551 0.00631 0.01070 Eigenvalues --- 0.01260 0.01457 0.01566 0.01601 0.01796 Eigenvalues --- 0.01831 0.01863 0.01890 0.02021 0.02060 Eigenvalues --- 0.02066 0.02110 0.02126 0.02132 0.02167 Eigenvalues --- 0.02169 0.02183 0.02196 0.02203 0.02245 Eigenvalues --- 0.02283 0.02333 0.02430 0.02455 0.02477 Eigenvalues --- 0.02601 0.03874 0.04627 0.05428 0.05538 Eigenvalues --- 0.05683 0.06466 0.06624 0.07284 0.07467 Eigenvalues --- 0.07829 0.08446 0.09185 0.11712 0.12754 Eigenvalues --- 0.15087 0.15602 0.15840 0.15897 0.15980 Eigenvalues --- 0.16002 0.16003 0.16007 0.16025 0.16094 Eigenvalues --- 0.16151 0.16774 0.19036 0.20954 0.22006 Eigenvalues --- 0.22914 0.23071 0.23446 0.23715 0.23836 Eigenvalues --- 0.24118 0.24568 0.24761 0.24939 0.24997 Eigenvalues --- 0.25099 0.25676 0.25904 0.26054 0.26609 Eigenvalues --- 0.27030 0.29709 0.32546 0.33926 0.34362 Eigenvalues --- 0.34567 0.34911 0.35053 0.35287 0.35299 Eigenvalues --- 0.35310 0.35388 0.35415 0.35596 0.35773 Eigenvalues --- 0.35917 0.36085 0.36397 0.37562 0.39891 Eigenvalues --- 0.40951 0.41250 0.41478 0.41898 0.42355 Eigenvalues --- 0.43392 0.43762 0.44708 0.44866 0.45431 Eigenvalues --- 0.45795 0.46371 0.46612 0.47002 0.48333 Eigenvalues --- 0.48716 0.51457 0.52208 0.52456 0.52945 Eigenvalues --- 0.53738 0.54135 0.55112 0.56496 0.57282 Eigenvalues --- 0.59965 0.67451 1.26131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.82004061D-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: 1.01131 -0.01131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 -0.00000 0.00000 0.00000 3.35888 R2 3.18198 -0.00000 0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 -0.00000 -0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 0.00000 -0.00000 0.00000 0.00000 2.60019 R5 1.82756 0.00000 0.00000 0.00000 0.00000 1.82756 R6 2.66598 0.00000 0.00000 0.00000 0.00000 2.66598 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49557 0.00000 0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 0.00000 -0.00000 0.00000 0.00000 2.54395 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 -0.00000 -0.00000 -0.00000 -0.00000 2.53760 R14 2.52656 0.00000 0.00000 0.00000 0.00000 2.52656 R15 2.19763 -0.00000 -0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92914 -0.00000 -0.00000 0.00000 0.00000 2.92914 R19 2.05534 -0.00000 0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R21 2.94844 -0.00000 0.00000 -0.00000 -0.00000 2.94844 R22 2.79021 0.00000 -0.00000 0.00000 0.00000 2.79021 R23 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62394 -0.00000 0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64146 -0.00000 0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 -0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 0.00000 -0.00000 0.00000 0.00000 2.58858 R31 2.60970 0.00000 0.00000 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0.00000 0.00000 0.00000 0.07158 D59 3.13624 -0.00000 0.00000 -0.00000 -0.00000 3.13624 D60 -0.04810 -0.00000 -0.00000 0.00000 0.00000 -0.04810 D61 0.05479 0.00000 -0.00000 -0.00000 -0.00000 0.05479 D62 -3.12956 0.00000 -0.00000 0.00000 0.00000 -3.12956 D63 -3.10513 0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07873 -0.00000 0.00000 -0.00000 -0.00000 0.07873 D65 0.07982 0.00000 0.00000 -0.00000 -0.00000 0.07982 D66 -3.01951 -0.00000 0.00000 -0.00000 -0.00000 -3.01951 D67 -0.03502 0.00000 -0.00000 0.00000 0.00000 -0.03502 D68 3.06224 0.00000 -0.00000 0.00000 0.00000 3.06224 D69 3.04960 0.00000 -0.00000 0.00000 0.00000 3.04960 D70 -0.04037 0.00000 -0.00000 0.00000 0.00000 -0.04037 D71 0.06220 -0.00000 0.00000 -0.00000 -0.00000 0.06220 D72 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D73 -3.07063 0.00000 0.00000 -0.00000 -0.00000 -3.07063 D74 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D75 0.00556 0.00000 0.00000 0.00000 0.00000 0.00557 D76 3.13509 0.00000 -0.00000 0.00000 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-0.00806 D95 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D97 3.13715 -0.00000 -0.00000 -0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 -0.00000 0.00000 0.00000 -0.00278 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D101 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D102 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.138594D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180820 5.337590 7.760669 2 9 0 -0.065326 7.397997 1.234113 3 9 0 2.941055 10.139649 4.857080 4 8 0 2.665818 5.910225 5.075261 5 1 0 1.717757 5.731088 5.009071 6 7 0 4.865938 6.190711 1.581535 7 7 0 4.824220 8.209457 2.603030 8 7 0 4.673128 7.215003 3.505715 9 7 0 1.849996 7.718108 8.777659 10 7 0 -0.031871 9.146391 15.999503 11 6 0 4.939200 7.543448 1.468845 12 6 0 4.689485 6.023404 2.879552 13 6 0 4.375554 7.505611 4.883144 14 6 0 2.865274 7.303772 5.167619 15 6 0 2.033315 8.086897 4.105112 16 6 0 1.298532 7.379777 3.150195 17 6 0 0.637454 8.089846 2.156823 18 6 0 0.641853 9.487200 2.121818 19 6 0 1.402785 10.181004 3.048609 20 6 0 2.095265 9.476726 3.997750 21 6 0 2.499599 7.834537 6.496028 22 6 0 2.164471 7.109591 7.622653 23 6 0 1.772728 5.494184 9.386778 24 6 0 1.638387 6.841803 9.765017 25 6 0 1.282458 7.313118 11.110283 26 6 0 1.203263 6.432855 12.198620 27 6 0 0.864319 6.900218 13.459520 28 6 0 0.600946 8.264504 13.644911 29 6 0 0.679972 9.154706 12.563810 30 6 0 1.019250 8.676856 11.308208 31 6 0 0.252003 8.750668 14.943453 32 1 0 5.089528 8.052584 0.526565 33 1 0 4.570694 5.088837 3.406848 34 1 0 1.273434 6.296772 3.125133 35 1 0 0.009657 9.985059 1.385592 36 1 0 2.496891 8.912405 6.617828 37 1 0 1.634149 4.615686 10.003560 38 1 0 1.414527 5.375946 12.075085 39 1 0 0.805576 6.217434 14.300473 40 1 0 0.474732 10.209456 12.714203 41 1 0 1.082971 9.354957 10.464125 42 1 0 4.665395 8.536177 5.075208 43 1 0 4.939799 6.833744 5.533996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203220 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243982 0.000000 5 H 2.817900 4.495362 4.577660 0.967104 0.000000 6 N 6.791124 5.088773 5.479824 4.138275 4.676569 7 N 6.468108 5.141990 3.514639 4.007130 4.645585 8 N 5.276448 5.258004 3.657843 2.862728 3.632671 9 N 2.609708 7.789481 4.735527 4.200209 4.262393 10 N 9.342449 14.868583 11.574906 11.708516 11.641095 11 C 7.215366 5.012139 4.713064 4.565295 5.118158 12 C 5.530736 5.215861 4.889897 2.988173 3.667624 13 C 4.218687 5.748776 2.999436 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576412 3.622363 2.367116 2.465593 2.542943 16 C 5.119124 2.351980 3.637064 2.781175 2.519791 17 C 6.431172 1.350537 4.098739 4.169207 3.855660 18 C 7.168286 2.377582 3.632310 5.061028 4.858207 19 C 6.802022 3.632200 2.374564 4.893068 4.872820 20 C 5.594579 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870023 2.862617 2.397746 2.691992 22 C 1.777442 6.772638 4.175252 2.859901 2.988417 23 C 1.683833 8.571400 6.592685 4.422655 4.384457 24 C 2.564040 8.717128 6.054798 4.890528 4.884569 25 C 3.991201 9.968073 7.059942 6.348487 6.317998 26 C 4.674466 11.079767 8.405858 7.290709 7.242016 27 C 6.054080 12.270803 9.423838 8.632571 8.573524 28 C 6.759226 12.458840 9.285379 9.123883 9.068804 29 C 6.316097 11.489279 8.091743 8.399321 8.358962 30 C 5.008491 10.212697 6.888407 7.015345 6.988891 31 C 8.183021 13.779566 10.530679 10.548736 10.486098 32 H 8.256150 5.244199 5.265466 5.581640 6.070505 33 H 4.972840 5.616554 5.501781 2.662111 3.334494 34 H 4.819914 2.565333 4.533023 2.427169 2.016592 35 H 8.182574 2.592578 4.546232 6.105171 5.843242 36 H 3.766336 6.151648 2.191721 3.379516 3.649100 37 H 2.418793 9.355890 7.662143 5.198875 5.118206 38 H 4.382108 11.126785 8.781956 7.130829 7.081429 39 H 6.740509 13.148459 10.446134 9.415913 9.348731 40 H 7.154251 11.831671 8.235412 9.035357 8.998331 41 H 4.965197 9.504810 5.958790 6.588735 6.579742 42 H 4.859606 6.199128 2.364751 3.300596 4.069578 43 H 3.848183 6.622587 3.922015 2.496862 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950663 6.871206 6.001382 0.000000 10 N 15.511363 14.280229 13.489329 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440887 12 C 1.320596 2.207588 1.346200 6.761833 14.289064 13 C 3.587487 2.428089 1.438859 4.646595 12.070252 14 C 4.254592 3.351842 2.457262 3.772911 11.363028 15 C 4.241193 3.171817 2.843957 4.690662 12.118748 16 C 4.074428 3.663091 3.397270 5.664533 13.038237 17 C 4.670947 4.212175 4.344137 6.741210 13.899067 18 C 5.385317 4.399589 4.830034 6.992104 13.898208 19 C 5.483445 3.973884 4.438609 6.252029 13.071125 20 C 4.930783 3.316385 3.464516 5.099061 12.193272 21 C 5.696839 4.549710 3.748336 2.375159 9.921962 22 C 6.681120 5.786241 4.822204 1.342843 8.896296 23 C 8.424661 7.918557 6.779413 2.307126 7.766809 24 C 8.821020 7.957014 6.966189 1.336998 6.853444 25 C 10.241981 9.258556 8.326808 2.434595 5.384498 26 C 11.233713 10.408793 9.392460 3.711214 4.830688 27 C 12.553998 11.630060 10.662286 4.853898 3.507130 28 C 12.962092 11.822107 10.976676 5.054584 2.592736 29 C 12.120971 10.829839 10.087459 4.215176 3.508672 30 C 10.751097 9.511907 8.738806 2.830727 4.830483 31 C 14.366024 13.171337 12.358255 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335144 33 H 2.152455 3.232440 2.130927 6.569694 14.007938 34 H 3.911525 4.066821 3.542020 5.856933 13.250417 35 H 6.165950 5.273986 5.823752 7.947865 14.638015 36 H 6.195502 4.693527 4.159619 2.551410 9.719322 37 H 9.157274 8.823808 7.629799 3.342820 7.697678 38 H 11.076582 10.458232 9.350653 4.067969 5.631108 39 H 13.351353 12.527882 11.509991 5.817586 3.488095 40 H 12.624155 11.187218 10.554124 4.857422 3.489979 41 H 10.159906 8.780998 8.117149 2.472200 5.650379 42 H 4.212740 2.498726 2.051553 4.722696 11.907010 43 H 4.005109 3.239831 2.080961 4.566217 11.814934 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194110 1.550036 0.000000 15 C 3.960986 3.579838 2.535609 1.560245 0.000000 16 C 4.013501 3.662180 3.533697 2.555476 1.397065 17 C 4.390545 4.605592 4.663427 3.827008 2.396720 18 C 4.761485 5.381019 5.048974 4.357506 2.798297 19 C 4.685999 5.302510 4.400068 3.861028 2.428795 20 C 4.268594 4.461589 3.141486 2.585195 1.395345 21 C 5.595441 4.599424 2.495756 1.476517 2.448998 22 C 6.764370 5.482016 3.542687 2.560473 3.653139 23 C 8.770387 7.150632 5.577030 4.719065 5.889488 24 C 8.956235 7.575527 5.636081 4.780663 5.808680 25 C 10.314172 9.000896 6.955686 6.149850 7.087662 26 C 11.415722 9.958233 8.045522 7.277070 8.302392 27 C 12.680484 11.284344 9.287061 8.539456 9.501564 28 C 12.945924 11.731651 9.570379 8.826929 9.648368 29 C 11.993141 10.939200 8.681559 7.931276 8.632574 30 C 10.651933 9.568369 7.342891 6.557439 7.298012 31 C 14.317551 13.140279 10.943659 10.222017 11.003786 32 H 1.081531 3.132754 4.448451 5.200711 4.706125 33 H 3.149090 1.079615 2.838720 3.303742 3.989265 34 H 4.211334 3.435759 3.764976 2.778444 2.177688 35 H 5.501708 6.310896 6.118953 5.444959 3.885099 36 H 5.860967 5.208503 2.918488 2.196932 2.685164 37 H 9.609189 7.878340 6.487344 5.668140 6.855679 38 H 11.384802 9.782760 8.063943 7.316712 8.441127 39 H 13.546063 12.064818 10.153336 9.425047 10.437798 40 H 12.389396 11.489453 9.157110 8.432593 9.002826 41 H 9.953247 9.035039 6.738585 5.952893 6.553486 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786643 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397984 2.727208 2.373107 1.369819 0.000000 21 C 3.583849 4.728791 5.031524 4.312030 3.016896 22 C 4.563522 5.759165 6.183088 5.561980 4.329900 23 C 6.532633 7.765214 8.366762 7.891484 6.708673 24 C 6.645359 7.774580 8.149215 7.504393 6.357116 25 C 7.960384 9.010205 9.269818 8.557444 7.478635 26 C 9.098337 10.193304 10.544484 9.889951 8.792899 27 C 10.329603 11.367394 11.631227 10.928887 9.883254 28 C 10.555020 11.489474 11.587853 10.798034 9.837184 29 C 9.599434 10.461411 10.447354 9.597645 8.688160 30 C 8.265204 9.178137 9.229781 8.404198 7.432388 31 C 11.918704 12.809496 12.848689 12.035675 11.123542 32 H 4.659158 4.741317 4.938093 4.948024 4.800304 33 H 4.002665 5.102842 6.035950 6.007840 5.072523 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976115 4.902517 4.897515 3.942807 2.710086 37 H 7.397395 8.639124 9.318700 8.910535 7.740290 38 H 9.147812 10.312178 10.796618 10.225751 9.084224 39 H 11.221531 12.288305 12.611020 11.944496 10.882664 40 H 10.007796 10.769285 10.618295 9.710087 8.896042 41 H 7.579009 8.414883 8.355008 7.468233 6.546263 42 H 4.047061 4.994046 5.080929 4.178179 2.941278 43 H 4.386285 5.611886 6.095583 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469206 0.000000 26 C 6.013713 4.724549 3.018583 2.505792 1.402002 27 C 7.213689 5.983581 4.403335 3.775175 2.421619 28 C 7.409203 6.328193 5.213391 4.260744 2.791762 29 C 6.470847 5.549889 4.968608 3.755173 2.422225 30 C 5.104705 4.165473 3.793287 2.476326 1.402938 31 C 8.789196 7.742402 6.617698 5.690521 4.221561 32 H 6.510742 7.733023 9.800507 9.936063 11.271898 33 H 4.622915 5.257982 6.614566 7.217869 8.666190 34 H 3.902709 4.656427 6.332586 6.672204 8.049576 35 H 6.077920 7.198088 9.343198 9.096570 10.165083 36 H 1.084731 2.090530 4.458221 3.863836 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936778 38 H 6.192570 4.836537 2.714642 2.745043 2.168160 39 H 8.148257 6.872832 5.059928 4.653361 3.406648 40 H 6.957443 6.195826 5.915263 4.625243 3.407895 41 H 4.479319 3.779587 4.067187 2.667055 2.150912 42 H 2.683599 3.844378 6.017548 5.833352 7.025829 43 H 2.807432 3.484398 5.164174 5.366650 6.685875 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449725 1.429800 2.451348 3.716063 32 H 12.408200 13.654364 13.866625 12.866783 11.541261 33 H 9.510059 10.866211 11.430736 10.747975 9.376467 34 H 9.074778 10.360071 10.723337 9.879707 8.525968 35 H 11.443968 12.491054 12.393581 11.229041 10.059273 36 H 6.242346 7.315937 7.307140 6.222107 4.923269 37 H 2.882022 4.213714 5.257454 5.297928 4.309677 38 H 1.084872 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194713 9.349932 9.488592 8.505606 7.222497 43 H 7.651119 8.912232 9.309118 8.541152 7.218677 31 32 33 34 35 31 C 0.000000 32 H 15.222865 0.000000 33 H 12.851201 4.165214 0.000000 34 H 12.113531 4.939433 3.522839 0.000000 35 H 13.616096 5.502497 6.990102 4.269262 0.000000 36 H 8.624484 6.675667 5.406545 4.531809 5.891791 37 H 6.588699 10.656704 7.236282 7.090058 10.282924 38 H 4.579055 12.411218 9.229419 8.998304 11.725308 39 H 2.671542 14.540995 11.581059 11.185411 13.476744 40 H 2.673430 13.209351 11.385276 10.387361 11.340373 41 H 4.595656 10.793691 8.953723 7.952960 9.163448 42 H 10.812322 4.593898 3.830998 4.508117 6.114607 43 H 10.685875 5.155808 2.775914 4.419637 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592398 2.217532 0.000000 39 H 8.315435 4.659999 2.455865 0.000000 40 H 6.552653 6.323140 4.965330 4.308358 0.000000 41 H 4.121774 4.793392 4.305537 4.963725 2.482534 42 H 2.687682 6.989089 8.339873 10.265490 8.872190 43 H 3.385753 5.985324 7.572224 9.711990 9.104264 41 42 43 41 H 0.000000 42 H 6.522621 0.000000 43 H 6.748171 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400623 0.0577813 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566603278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1118951717 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 474. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3435 1184. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 859. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2256 196. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 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 -0.000000421 -0.000000113 -0.000000348 2 9 -0.000000083 0.000001194 -0.000000015 3 9 0.000000469 0.000000113 0.000000303 4 8 -0.000000319 0.000000175 -0.000000232 5 1 -0.000000383 0.000000350 -0.000000246 6 7 -0.000000306 0.000000213 -0.000000197 7 7 0.000000094 0.000000084 0.000000065 8 7 -0.000000088 -0.000000019 -0.000000056 9 7 0.000000027 -0.000000213 0.000000045 10 7 0.000000352 -0.000000819 0.000000207 11 6 -0.000000047 0.000000201 -0.000000024 12 6 -0.000000320 0.000000054 -0.000000238 13 6 -0.000000030 -0.000000137 -0.000000025 14 6 -0.000000070 0.000000054 -0.000000039 15 6 0.000000087 0.000000476 0.000000050 16 6 -0.000000071 0.000000644 -0.000000023 17 6 0.000000067 0.000000934 0.000000084 18 6 0.000000354 0.000000969 0.000000262 19 6 0.000000487 0.000000608 0.000000382 20 6 0.000000336 0.000000434 0.000000278 21 6 0.000000057 -0.000000012 0.000000017 22 6 -0.000000078 -0.000000108 -0.000000047 23 6 -0.000000386 -0.000000243 -0.000000238 24 6 -0.000000128 -0.000000278 -0.000000086 25 6 -0.000000021 -0.000000401 -0.000000036 26 6 -0.000000179 -0.000000514 -0.000000181 27 6 -0.000000072 -0.000000700 -0.000000113 28 6 0.000000175 -0.000000618 0.000000056 29 6 0.000000339 -0.000000461 0.000000171 30 6 0.000000239 -0.000000408 0.000000143 31 6 0.000000249 -0.000000683 0.000000284 32 1 0.000000047 0.000000306 0.000000045 33 1 -0.000000501 0.000000013 -0.000000358 34 1 -0.000000271 0.000000676 -0.000000172 35 1 0.000000410 0.000001170 0.000000336 36 1 0.000000249 -0.000000020 0.000000181 37 1 -0.000000556 -0.000000315 -0.000000405 38 1 -0.000000392 -0.000000558 -0.000000295 39 1 -0.000000220 -0.000000748 -0.000000159 40 1 0.000000529 -0.000000454 0.000000376 41 1 0.000000357 -0.000000277 0.000000253 42 1 0.000000168 -0.000000221 0.000000121 43 1 -0.000000146 -0.000000349 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000015 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 26 74 Trust test= 0.00D+00 RLast= 9.23D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00325 0.00551 0.00672 0.01094 Eigenvalues --- 0.01269 0.01443 0.01568 0.01576 0.01796 Eigenvalues --- 0.01832 0.01865 0.01887 0.02020 0.02063 Eigenvalues --- 0.02076 0.02113 0.02127 0.02133 0.02167 Eigenvalues --- 0.02168 0.02185 0.02196 0.02203 0.02238 Eigenvalues --- 0.02286 0.02339 0.02426 0.02455 0.02477 Eigenvalues --- 0.02603 0.03906 0.04644 0.05427 0.05521 Eigenvalues --- 0.05692 0.06509 0.06601 0.07322 0.07407 Eigenvalues --- 0.07813 0.08446 0.09172 0.11775 0.12802 Eigenvalues --- 0.15152 0.15596 0.15844 0.15882 0.15977 Eigenvalues --- 0.16001 0.16003 0.16006 0.16025 0.16092 Eigenvalues --- 0.16155 0.16659 0.18768 0.21208 0.22009 Eigenvalues --- 0.22934 0.23063 0.23417 0.23735 0.23889 Eigenvalues --- 0.24122 0.24566 0.24758 0.24962 0.24998 Eigenvalues --- 0.25101 0.25684 0.25905 0.26084 0.26587 Eigenvalues --- 0.27034 0.29709 0.32538 0.33967 0.34364 Eigenvalues --- 0.34550 0.34915 0.35038 0.35288 0.35301 Eigenvalues --- 0.35312 0.35388 0.35419 0.35595 0.35770 Eigenvalues --- 0.35923 0.36091 0.36413 0.37439 0.40029 Eigenvalues --- 0.40985 0.41387 0.41490 0.41884 0.42355 Eigenvalues --- 0.43646 0.43734 0.44718 0.44837 0.45444 Eigenvalues --- 0.45874 0.46368 0.46611 0.47029 0.48310 Eigenvalues --- 0.48735 0.51451 0.52216 0.52532 0.53100 Eigenvalues --- 0.53709 0.54095 0.55186 0.56519 0.57402 Eigenvalues --- 0.59951 0.67328 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.07696747D-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= 3.62579563D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 0.00000 0.00000 0.00000 0.00000 3.18198 R3 2.55214 0.00000 0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 0.00000 0.00000 0.00000 0.00000 1.82756 R6 2.66598 -0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 -0.00000 0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 -0.00000 0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R11 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R12 2.71905 -0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.53760 0.00000 0.00000 0.00000 0.00000 2.53760 R14 2.52656 -0.00000 0.00000 -0.00000 -0.00000 2.52656 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 0.00000 0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R21 2.94844 0.00000 0.00000 0.00000 0.00000 2.94844 R22 2.79021 0.00000 0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 0.00000 0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64146 0.00000 0.00000 0.00000 0.00000 2.64146 R28 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R30 2.58858 -0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65719 -0.00000 0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R35 2.77640 -0.00000 0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R40 2.64900 0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R42 2.65066 0.00000 0.00000 0.00000 0.00000 2.65066 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R45 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R46 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90292 -0.00000 0.00000 0.00000 0.00000 1.90292 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78475 -0.00000 0.00000 0.00000 0.00000 1.78475 A5 1.91695 -0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 0.00000 0.00000 0.00000 0.00000 2.24793 A8 1.95546 0.00000 0.00000 -0.00000 -0.00000 1.95546 A9 2.01093 0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A11 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A12 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 -0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 0.00000 0.00000 0.00000 0.00000 2.13853 A15 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 0.00000 0.00000 0.00000 0.00000 1.88106 A17 1.91698 0.00000 0.00000 -0.00000 -0.00000 1.91698 A18 1.92903 -0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A20 1.91761 -0.00000 0.00000 0.00000 0.00000 1.91761 A21 1.82799 0.00000 0.00000 0.00000 0.00000 1.82799 A22 1.95608 0.00000 0.00000 0.00000 0.00000 1.95608 A23 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A24 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A25 1.93866 0.00000 0.00000 0.00000 0.00000 1.93866 A26 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A27 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12782 -0.00000 0.00000 -0.00000 -0.00000 2.12782 A29 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 A30 2.07210 -0.00000 0.00000 -0.00000 -0.00000 2.07210 A31 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A32 2.07548 0.00000 0.00000 -0.00000 -0.00000 2.07548 A33 2.06526 0.00000 0.00000 0.00000 0.00000 2.06526 A34 2.09052 0.00000 0.00000 -0.00000 -0.00000 2.09052 A35 2.12661 -0.00000 0.00000 -0.00000 -0.00000 2.12661 A36 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A37 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 A38 2.14283 0.00000 0.00000 0.00000 0.00000 2.14283 A39 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 A41 2.08952 -0.00000 0.00000 0.00000 0.00000 2.08952 A42 2.14477 -0.00000 0.00000 -0.00000 -0.00000 2.14477 A43 2.22103 -0.00000 0.00000 0.00000 0.00000 2.22103 A44 2.04748 0.00000 0.00000 -0.00000 -0.00000 2.04748 A45 2.01464 0.00000 0.00000 -0.00000 -0.00000 2.01464 A46 1.96832 0.00000 0.00000 0.00000 0.00000 1.96832 A47 2.19500 -0.00000 0.00000 -0.00000 -0.00000 2.19500 A48 2.11840 0.00000 0.00000 -0.00000 -0.00000 2.11840 A49 1.95202 -0.00000 0.00000 -0.00000 -0.00000 1.95202 A50 2.10121 -0.00000 0.00000 0.00000 0.00000 2.10121 A51 2.22988 0.00000 0.00000 -0.00000 -0.00000 2.22988 A52 1.99806 0.00000 0.00000 0.00000 0.00000 1.99806 A53 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A54 2.18572 -0.00000 0.00000 -0.00000 -0.00000 2.18572 A55 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A56 2.07883 -0.00000 0.00000 0.00000 0.00000 2.07883 A57 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A58 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A59 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A60 2.07083 -0.00000 0.00000 0.00000 0.00000 2.07083 A61 2.08767 -0.00000 0.00000 -0.00000 -0.00000 2.08767 A62 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A63 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A64 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A65 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A66 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A67 2.08673 -0.00000 0.00000 -0.00000 -0.00000 2.08673 A68 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A69 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A70 2.10482 0.00000 0.00000 -0.00000 -0.00000 2.10482 A71 2.07936 -0.00000 0.00000 0.00000 0.00000 2.07936 A72 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D2 3.07558 0.00000 0.00000 0.00000 0.00000 3.07558 D3 0.00146 0.00000 0.00000 0.00000 0.00000 0.00147 D4 3.13060 -0.00000 0.00000 -0.00000 -0.00000 3.13060 D5 -2.88269 0.00000 0.00000 -0.00000 -0.00000 -2.88269 D6 -0.81807 0.00000 0.00000 0.00000 0.00000 -0.81807 D7 1.29506 -0.00000 0.00000 -0.00000 -0.00000 1.29506 D8 0.00335 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-3.00337 0.00000 0.00000 0.00004 0.00004 -3.00333 D83 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D84 0.01126 0.00000 0.00000 0.00000 0.00000 0.01126 D85 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D86 -3.12769 -0.00000 0.00000 0.00000 0.00000 -3.12769 D87 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D88 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D89 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D90 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D91 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D92 -3.13951 -0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.13002 0.00000 0.00000 -0.00000 -0.00000 3.13001 D94 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 0.00000 0.00000 -0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.694825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180817 5.337589 7.760669 2 9 0 -0.065339 7.398017 1.234127 3 9 0 2.941081 10.139645 4.857081 4 8 0 2.665814 5.910223 5.075260 5 1 0 1.717753 5.731091 5.009072 6 7 0 4.865925 6.190704 1.581527 7 7 0 4.824224 8.209448 2.603027 8 7 0 4.673128 7.214992 3.505710 9 7 0 1.850004 7.718108 8.777660 10 7 0 -0.031890 9.146390 15.999497 11 6 0 4.939197 7.543441 1.468840 12 6 0 4.689475 6.023395 2.879543 13 6 0 4.375560 7.505599 4.883140 14 6 0 2.865280 7.303769 5.167619 15 6 0 2.033322 8.086901 4.105116 16 6 0 1.298529 7.379786 3.150202 17 6 0 0.637451 8.089860 2.156834 18 6 0 0.641861 9.487215 2.121830 19 6 0 1.402803 10.181012 3.048617 20 6 0 2.095281 9.476729 3.997755 21 6 0 2.499610 7.834535 6.496030 22 6 0 2.164478 7.109590 7.622654 23 6 0 1.772724 5.494184 9.386778 24 6 0 1.638390 6.841804 9.765017 25 6 0 1.282459 7.313120 11.110282 26 6 0 1.203301 6.432862 12.198626 27 6 0 0.864353 6.900225 13.459526 28 6 0 0.600938 8.264505 13.644908 29 6 0 0.679927 9.154700 12.563799 30 6 0 1.019211 8.676851 11.308198 31 6 0 0.251989 8.750668 14.943449 32 1 0 5.089525 8.052578 0.526561 33 1 0 4.570679 5.088827 3.406837 34 1 0 1.273423 6.296782 3.125140 35 1 0 0.009664 9.985079 1.385608 36 1 0 2.496909 8.912403 6.617830 37 1 0 1.634137 4.615687 10.003559 38 1 0 1.414600 5.375960 12.075099 39 1 0 0.805639 6.217447 14.300485 40 1 0 0.474655 10.209445 12.714184 41 1 0 1.082903 9.354947 10.464109 42 1 0 4.665408 8.536162 5.075206 43 1 0 4.939803 6.833726 5.533989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203217 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243982 0.000000 5 H 2.817899 4.495361 4.577661 0.967104 0.000000 6 N 6.791127 5.088777 5.479819 4.138276 4.676569 7 N 6.468110 5.141997 3.514633 4.007131 4.645586 8 N 5.276451 5.258009 3.657839 2.862729 3.632671 9 N 2.609708 7.789473 4.735528 4.200209 4.262391 10 N 9.342448 14.868560 11.574910 11.708516 11.641089 11 C 7.215369 5.012146 4.713058 4.565296 5.118159 12 C 5.530739 5.215864 4.889892 2.988173 3.667624 13 C 4.218689 5.748779 2.999434 2.346351 3.198230 14 C 3.325396 4.906096 2.853835 1.410775 1.953272 15 C 4.576411 3.622363 2.367116 2.465594 2.542943 16 C 5.119122 2.351980 3.637064 2.781175 2.519790 17 C 6.431169 1.350537 4.098739 4.169207 3.855659 18 C 7.168283 2.377582 3.632310 5.061028 4.858207 19 C 6.802020 3.632200 2.374563 4.893068 4.872820 20 C 5.594579 4.077618 1.375963 3.769149 3.898088 21 C 2.817034 5.870020 2.862618 2.397746 2.691991 22 C 1.777442 6.772633 4.175253 2.859901 2.988416 23 C 1.683833 8.571393 6.592687 4.422656 4.384456 24 C 2.564040 8.717119 6.054800 4.890528 4.884567 25 C 3.991201 9.968060 7.059944 6.348487 6.317995 26 C 4.674466 11.079766 8.405855 7.290709 7.242018 27 C 6.054080 12.270799 9.423837 8.632571 8.573525 28 C 6.759225 12.458821 9.285382 9.123882 9.068799 29 C 6.316096 11.489248 8.091751 8.399321 8.358951 30 C 5.008489 10.212667 6.888415 7.015344 6.988880 31 C 8.183020 13.779545 10.530683 10.548736 10.486093 32 H 8.256153 5.244208 5.265459 5.581641 6.070507 33 H 4.972843 5.616555 5.501777 2.662111 3.334493 34 H 4.819911 2.565333 4.533023 2.427169 2.016590 35 H 8.182571 2.592578 4.546231 6.105171 5.843242 36 H 3.766336 6.151645 2.191723 3.379516 3.649099 37 H 2.418793 9.355882 7.662144 5.198877 5.118205 38 H 4.382107 11.126797 8.781948 7.130828 7.081437 39 H 6.740509 13.148463 10.446130 9.415913 9.348735 40 H 7.154250 11.831629 8.235424 9.035356 8.998316 41 H 4.965196 9.504767 5.958803 6.588734 6.579725 42 H 4.859607 6.199131 2.364749 3.300596 4.069578 43 H 3.848186 6.622589 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950665 6.871207 6.001384 0.000000 10 N 15.511368 14.280235 13.489337 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440892 12 C 1.320596 2.207588 1.346200 6.761835 14.289071 13 C 3.587487 2.428089 1.438859 4.646598 12.070261 14 C 4.254592 3.351843 2.457262 3.772911 11.363029 15 C 4.241191 3.171817 2.843956 4.690659 12.118743 16 C 4.074430 3.663096 3.397273 5.664527 13.038224 17 C 4.670949 4.212180 4.344139 6.741203 13.899050 18 C 5.385316 4.399591 4.830035 6.992097 13.898192 19 C 5.483441 3.973883 4.438607 6.252025 13.071116 20 C 4.930779 3.316383 3.464514 5.099058 12.193268 21 C 5.696838 4.549710 3.748336 2.375159 9.921963 22 C 6.681122 5.786242 4.822205 1.342843 8.896296 23 C 8.424665 7.918559 6.779416 2.307127 7.766807 24 C 8.821022 7.957015 6.966192 1.336998 6.853444 25 C 10.241984 9.258558 8.326812 2.434595 5.384498 26 C 11.233711 10.408788 9.392455 3.711212 4.830688 27 C 12.553998 11.630056 10.662284 4.853896 3.507130 28 C 12.962096 11.822111 10.976682 5.054584 2.592737 29 C 12.120980 10.829851 10.087472 4.215178 3.508672 30 C 10.751106 9.511918 8.738820 2.830730 4.830483 31 C 14.366029 13.171342 12.358262 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335148 33 H 2.152455 3.232440 2.130927 6.569697 14.007946 34 H 3.911530 4.066827 3.542025 5.856927 13.250403 35 H 6.165949 5.273989 5.823754 7.947858 14.637995 36 H 6.195501 4.693525 4.159618 2.551410 9.719324 37 H 9.157280 8.823812 7.629804 3.342820 7.697674 38 H 11.076575 10.458218 9.350640 4.067965 5.631108 39 H 13.351350 12.527874 11.509985 5.817584 3.488095 40 H 12.624167 11.187236 10.554143 4.857425 3.489979 41 H 10.159919 8.781016 8.117169 2.472205 5.650379 42 H 4.212740 2.498726 2.051553 4.722698 11.907020 43 H 4.005109 3.239831 2.080960 4.566222 11.814948 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960985 3.579837 2.535610 1.560245 0.000000 16 C 4.013505 3.662181 3.533699 2.555477 1.397065 17 C 4.390549 4.605592 4.663429 3.827008 2.396720 18 C 4.761486 5.381018 5.048975 4.357507 2.798297 19 C 4.685996 5.302507 4.400068 3.861028 2.428795 20 C 4.268591 4.461586 3.141486 2.585196 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448996 22 C 6.764371 5.482018 3.542689 2.560474 3.653138 23 C 8.770390 7.150636 5.577033 4.719065 5.889486 24 C 8.956236 7.575530 5.636084 4.780663 5.808677 25 C 10.314174 9.000901 6.955690 6.149850 7.087658 26 C 11.415718 9.958231 8.045516 7.277067 8.302391 27 C 12.680482 11.284344 9.287058 8.539454 9.501562 28 C 12.945928 11.731657 9.570386 8.826929 9.648363 29 C 11.993149 10.939211 8.681575 7.931279 8.632566 30 C 10.651942 9.568379 7.342907 6.557441 7.298004 31 C 14.317555 13.140286 10.943667 10.222018 11.003781 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303741 3.989263 34 H 4.211340 3.435763 3.764979 2.778445 2.177688 35 H 5.501710 6.310896 6.118955 5.444959 3.885099 36 H 5.860966 5.208502 2.918489 2.196932 2.685163 37 H 9.609193 7.878346 6.487348 5.668140 6.855677 38 H 11.384791 9.782751 8.063927 7.316706 8.441128 39 H 13.546058 12.064814 10.153327 9.425044 10.437798 40 H 12.389410 11.489468 9.157134 8.432597 9.002816 41 H 9.953261 9.035055 6.738612 5.952898 6.553474 42 H 3.750511 3.336992 1.087640 2.183528 2.840914 43 H 4.126637 2.786644 1.092422 2.158428 3.472717 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583846 4.728789 5.031522 4.312029 3.016895 22 C 4.563518 5.759160 6.183084 5.561978 4.329899 23 C 6.532629 7.765209 8.366757 7.891481 6.708671 24 C 6.645353 7.774573 8.149208 7.504388 6.357114 25 C 7.960376 9.010194 9.269808 8.557437 7.478632 26 C 9.098336 10.193303 10.544483 9.889949 8.792897 27 C 10.329600 11.367390 11.631224 10.928884 9.883251 28 C 10.555009 11.489459 11.587840 10.798026 9.837180 29 C 9.599416 10.461386 10.447331 9.597632 8.688155 30 C 8.265186 9.178113 9.229759 8.404184 7.432382 31 C 11.918692 12.809480 12.848674 12.035667 11.123538 32 H 4.659162 4.741322 4.938094 4.948022 4.800301 33 H 4.002664 5.102841 6.035948 6.007837 5.072520 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976112 4.902514 4.897512 3.942805 2.710085 37 H 7.397390 8.639118 9.318694 8.910532 7.740289 38 H 9.147818 10.312186 10.796624 10.225753 9.084223 39 H 11.221532 12.288307 12.611021 11.944496 10.882663 40 H 10.007772 10.769252 10.618265 9.710070 8.896035 41 H 7.578983 8.414849 8.354976 7.468215 6.546256 42 H 4.047064 4.994048 5.080931 4.178180 2.941278 43 H 4.386286 5.611888 6.095584 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553302 1.469205 0.000000 26 C 6.013710 4.724547 3.018584 2.505791 1.402002 27 C 7.213687 5.983580 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213389 4.260744 2.791761 29 C 6.470850 5.549890 4.968605 3.755172 2.422225 30 C 5.104708 4.165475 3.793284 2.476326 1.402937 31 C 8.789197 7.742402 6.617697 5.690521 4.221561 32 H 6.510741 7.733024 9.800510 9.936064 11.271899 33 H 4.622915 5.257984 6.614572 7.217873 8.666195 34 H 3.902707 4.656422 6.332581 6.672198 8.049567 35 H 6.077918 7.198084 9.343192 9.096562 10.165071 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838677 3.488484 1.082305 2.238865 2.936777 38 H 6.192564 4.836533 2.714645 2.745042 2.168160 39 H 8.148254 6.872830 5.059929 4.653361 3.406648 40 H 6.957449 6.195828 5.915260 4.625243 3.407895 41 H 4.479326 3.779590 4.067183 2.667055 2.150912 42 H 2.683599 3.844379 6.017550 5.833354 7.025833 43 H 2.807433 3.484401 5.164179 5.366655 6.685883 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421206 2.794386 2.409397 1.385636 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408195 13.654361 13.866627 12.866791 11.541268 33 H 9.510059 10.866212 11.430742 10.747987 9.376478 34 H 9.074778 10.360068 10.723325 9.879687 8.525948 35 H 11.443967 12.491049 12.393564 11.229013 10.059247 36 H 6.242342 7.315935 7.307141 6.222112 4.923274 37 H 2.882025 4.213714 5.257451 5.297923 4.309672 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194704 9.349927 9.488599 8.505626 7.222516 43 H 7.651113 8.912230 9.309129 8.541176 7.218701 31 32 33 34 35 31 C 0.000000 32 H 15.222869 0.000000 33 H 12.851209 4.165214 0.000000 34 H 12.113518 4.939440 3.522840 0.000000 35 H 13.616077 5.502499 6.990100 4.269262 0.000000 36 H 8.624486 6.675665 5.406545 4.531807 5.891788 37 H 6.588695 10.656708 7.236290 7.090053 10.282917 38 H 4.579055 12.411208 9.229412 8.998311 11.725316 39 H 2.671543 14.540989 11.581057 11.185413 13.476746 40 H 2.673430 13.209363 11.385291 10.387336 11.340336 41 H 4.595657 10.793703 8.953739 7.952932 9.163410 42 H 10.812331 4.593898 3.830999 4.508120 6.114609 43 H 10.685888 5.155808 2.775915 4.419639 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537988 0.000000 38 H 6.592390 2.217541 0.000000 39 H 8.315430 4.660002 2.455866 0.000000 40 H 6.552661 6.323133 4.965330 4.308358 0.000000 41 H 4.121786 4.793386 4.305537 4.963725 2.482534 42 H 2.687682 6.989092 8.339852 10.265478 8.872220 43 H 3.385755 5.985331 7.572203 9.711981 9.104297 41 42 43 41 H 0.000000 42 H 6.522654 0.000000 43 H 6.748208 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400619 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567408988 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119757323 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000029 0.000017 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2888 228. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 5 cycles NFock= 5 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 -0.000000428 -0.000000125 -0.000000269 2 9 -0.000000063 0.000001197 -0.000000010 3 9 0.000000464 0.000000113 0.000000339 4 8 -0.000000315 0.000000127 -0.000000237 5 1 -0.000000367 0.000000345 -0.000000244 6 7 -0.000000281 0.000000197 -0.000000224 7 7 0.000000081 0.000000090 0.000000063 8 7 -0.000000063 -0.000000024 -0.000000088 9 7 0.000000063 -0.000000234 0.000000002 10 7 0.000000361 -0.000000816 0.000000220 11 6 -0.000000046 0.000000201 0.000000001 12 6 -0.000000349 0.000000074 -0.000000227 13 6 -0.000000049 -0.000000160 -0.000000006 14 6 -0.000000080 0.000000172 -0.000000078 15 6 0.000000089 0.000000310 0.000000114 16 6 -0.000000046 0.000000705 -0.000000014 17 6 0.000000054 0.000000947 0.000000053 18 6 0.000000316 0.000000882 0.000000255 19 6 0.000000474 0.000000745 0.000000358 20 6 0.000000359 0.000000422 0.000000277 21 6 0.000000030 -0.000000023 0.000000041 22 6 -0.000000113 -0.000000046 -0.000000065 23 6 -0.000000392 -0.000000264 -0.000000323 24 6 -0.000000137 -0.000000276 -0.000000065 25 6 -0.000000031 -0.000000401 -0.000000047 26 6 -0.000000184 -0.000000514 -0.000000161 27 6 -0.000000106 -0.000000632 -0.000000084 28 6 0.000000181 -0.000000625 0.000000085 29 6 0.000000338 -0.000000481 0.000000235 30 6 0.000000236 -0.000000399 0.000000152 31 6 0.000000270 -0.000000719 0.000000184 32 1 0.000000052 0.000000304 0.000000043 33 1 -0.000000499 0.000000017 -0.000000353 34 1 -0.000000274 0.000000684 -0.000000177 35 1 0.000000421 0.000001165 0.000000335 36 1 0.000000255 -0.000000028 0.000000182 37 1 -0.000000532 -0.000000304 -0.000000409 38 1 -0.000000398 -0.000000569 -0.000000289 39 1 -0.000000218 -0.000000743 -0.000000176 40 1 0.000000538 -0.000000466 0.000000369 41 1 0.000000364 -0.000000273 0.000000248 42 1 0.000000170 -0.000000232 0.000000109 43 1 -0.000000146 -0.000000346 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001197 RMS 0.000000357 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 0.000000013 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 26 75 DE= -6.82D-12 DEPred=-1.69D-12 R= 4.02D+00 Trust test= 4.02D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00321 0.00552 0.00671 0.01096 Eigenvalues --- 0.01267 0.01450 0.01567 0.01588 0.01796 Eigenvalues --- 0.01830 0.01858 0.01894 0.02020 0.02063 Eigenvalues --- 0.02076 0.02115 0.02127 0.02133 0.02167 Eigenvalues --- 0.02170 0.02184 0.02196 0.02203 0.02251 Eigenvalues --- 0.02285 0.02340 0.02431 0.02455 0.02476 Eigenvalues --- 0.02604 0.03901 0.04649 0.05429 0.05528 Eigenvalues --- 0.05694 0.06530 0.06616 0.07325 0.07419 Eigenvalues --- 0.07824 0.08446 0.09177 0.11764 0.12799 Eigenvalues --- 0.15149 0.15605 0.15847 0.15890 0.15977 Eigenvalues --- 0.16001 0.16003 0.16007 0.16027 0.16093 Eigenvalues --- 0.16155 0.16698 0.18838 0.21234 0.22008 Eigenvalues --- 0.22939 0.23065 0.23430 0.23736 0.23889 Eigenvalues --- 0.24125 0.24578 0.24761 0.24963 0.25005 Eigenvalues --- 0.25104 0.25700 0.25906 0.26079 0.26605 Eigenvalues --- 0.27045 0.29722 0.32577 0.33986 0.34367 Eigenvalues --- 0.34573 0.34914 0.35044 0.35290 0.35301 Eigenvalues --- 0.35313 0.35388 0.35419 0.35598 0.35768 Eigenvalues --- 0.35926 0.36094 0.36421 0.37520 0.40110 Eigenvalues --- 0.40996 0.41353 0.41491 0.41893 0.42356 Eigenvalues --- 0.43620 0.43723 0.44708 0.44845 0.45441 Eigenvalues --- 0.45859 0.46377 0.46611 0.47030 0.48322 Eigenvalues --- 0.48739 0.51450 0.52223 0.52513 0.53119 Eigenvalues --- 0.53739 0.54118 0.55171 0.56511 0.57425 Eigenvalues --- 0.59962 0.67433 1.26216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.90831320D-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= 3.43426722D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 -0.00000 0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 -0.00000 0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 0.00000 0.00000 0.00000 0.00000 2.66598 R7 2.56889 -0.00000 0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 0.00000 0.00000 0.00000 0.00000 2.49557 R9 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R11 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.53760 -0.00000 0.00000 -0.00000 -0.00000 2.53760 R14 2.52656 -0.00000 0.00000 0.00000 0.00000 2.52656 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92914 -0.00000 0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 -0.00000 0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R21 2.94844 -0.00000 0.00000 -0.00000 -0.00000 2.94844 R22 2.79021 0.00000 0.00000 0.00000 0.00000 2.79021 R23 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62394 0.00000 0.00000 0.00000 0.00000 2.62394 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64146 -0.00000 0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R29 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R30 2.58858 0.00000 0.00000 0.00000 0.00000 2.58858 R31 2.60970 -0.00000 0.00000 -0.00000 -0.00000 2.60970 R32 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65719 -0.00000 0.00000 0.00000 0.00000 2.65719 R34 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R35 2.77640 -0.00000 0.00000 0.00000 0.00000 2.77640 R36 2.64940 -0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65117 -0.00000 0.00000 0.00000 0.00000 2.65117 R38 2.62065 0.00000 0.00000 -0.00000 -0.00000 2.62065 R39 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R42 2.65066 -0.00000 0.00000 -0.00000 -0.00000 2.65066 R43 2.70193 0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 0.00000 0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 -0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.90292 -0.00000 0.00000 -0.00000 -0.00000 1.90292 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 -0.00000 0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 0.00000 0.00000 0.00000 0.00000 1.91695 A6 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A7 2.24793 -0.00000 0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 0.00000 0.00000 0.00000 0.00000 1.95546 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A12 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A13 2.21985 -0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 -0.00000 0.00000 0.00000 0.00000 2.13853 A15 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A16 1.88106 -0.00000 0.00000 0.00000 0.00000 1.88106 A17 1.91698 -0.00000 0.00000 -0.00000 -0.00000 1.91698 A18 1.92903 -0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A20 1.91761 0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 -0.00000 0.00000 -0.00000 -0.00000 1.82799 A22 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A23 1.95948 0.00000 0.00000 0.00000 0.00000 1.95948 A24 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A25 1.93866 -0.00000 0.00000 -0.00000 -0.00000 1.93866 A26 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A27 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A28 2.12782 -0.00000 0.00000 0.00000 0.00000 2.12782 A29 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 A30 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 A31 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A32 2.07548 -0.00000 0.00000 -0.00000 -0.00000 2.07548 A33 2.06526 -0.00000 0.00000 -0.00000 -0.00000 2.06526 A34 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A35 2.12661 0.00000 0.00000 -0.00000 -0.00000 2.12661 A36 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A37 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 A38 2.14283 -0.00000 0.00000 -0.00000 -0.00000 2.14283 A39 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 A41 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A42 2.14477 0.00000 0.00000 0.00000 0.00000 2.14477 A43 2.22103 0.00000 0.00000 0.00000 0.00000 2.22103 A44 2.04748 -0.00000 0.00000 -0.00000 -0.00000 2.04748 A45 2.01464 -0.00000 0.00000 -0.00000 -0.00000 2.01464 A46 1.96832 -0.00000 0.00000 -0.00000 -0.00000 1.96832 A47 2.19500 0.00000 0.00000 0.00000 0.00000 2.19500 A48 2.11840 -0.00000 0.00000 0.00000 0.00000 2.11840 A49 1.95202 0.00000 0.00000 0.00000 0.00000 1.95202 A50 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A51 2.22988 -0.00000 0.00000 0.00000 0.00000 2.22988 A52 1.99806 -0.00000 0.00000 -0.00000 -0.00000 1.99806 A53 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A54 2.18572 0.00000 0.00000 0.00000 0.00000 2.18572 A55 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A56 2.07883 -0.00000 0.00000 -0.00000 -0.00000 2.07883 A57 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A58 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A59 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A60 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 A61 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 A62 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A63 2.09423 -0.00000 0.00000 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0.00000 -3.12956 D63 -3.10513 0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07873 0.00000 0.00000 0.00000 0.00000 0.07873 D65 0.07982 0.00000 0.00000 0.00000 0.00000 0.07982 D66 -3.01951 0.00000 0.00000 0.00000 0.00000 -3.01951 D67 -0.03502 0.00000 0.00000 -0.00000 -0.00000 -0.03502 D68 3.06224 0.00000 0.00000 0.00000 0.00000 3.06224 D69 3.04960 0.00000 0.00000 -0.00000 -0.00000 3.04960 D70 -0.04037 -0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.06220 -0.00000 0.00000 -0.00000 -0.00000 0.06220 D72 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D73 -3.07063 -0.00000 0.00000 -0.00000 -0.00000 -3.07063 D74 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D75 0.00556 0.00000 0.00000 -0.00000 -0.00000 0.00556 D76 3.13509 0.00000 0.00000 0.00000 0.00000 3.13509 D77 -3.12243 -0.00000 0.00000 -0.00001 -0.00001 -3.12244 D78 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D79 -3.01342 -0.00000 0.00000 -0.00007 -0.00007 -3.01348 D80 0.12554 -0.00000 0.00000 -0.00007 -0.00007 0.12547 D81 0.14090 -0.00000 0.00000 -0.00007 -0.00007 0.14083 D82 -3.00333 -0.00000 0.00000 -0.00007 -0.00007 -3.00341 D83 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D84 0.01126 -0.00000 0.00000 -0.00001 -0.00001 0.01125 D85 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D86 -3.12769 -0.00000 0.00000 -0.00001 -0.00001 -3.12769 D87 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D88 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D89 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D90 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D91 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D92 -3.13951 0.00000 0.00000 -0.00000 -0.00000 -3.13951 D93 3.13001 -0.00000 0.00000 0.00000 0.00000 3.13002 D94 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D95 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D98 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D101 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D102 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 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=-3.725559D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180829 5.337590 7.760670 2 9 0 -0.065333 7.397981 1.234121 3 9 0 2.941048 10.139649 4.857077 4 8 0 2.665829 5.910225 5.075262 5 1 0 1.717770 5.731083 5.009072 6 7 0 4.865943 6.190719 1.581533 7 7 0 4.824215 8.209466 2.603027 8 7 0 4.673130 7.215011 3.505712 9 7 0 1.849998 7.718107 8.777659 10 7 0 -0.031873 9.146395 15.999500 11 6 0 4.939197 7.543456 1.468842 12 6 0 4.689493 6.023412 2.879550 13 6 0 4.375558 7.505619 4.883142 14 6 0 2.865280 7.303773 5.167619 15 6 0 2.033314 8.086893 4.105113 16 6 0 1.298531 7.379769 3.150199 17 6 0 0.637447 8.089834 2.156829 18 6 0 0.641840 9.487189 2.121823 19 6 0 1.402772 10.180996 3.048611 20 6 0 2.095257 9.476722 3.997751 21 6 0 2.499603 7.834537 6.496029 22 6 0 2.164476 7.109590 7.622654 23 6 0 1.772733 5.494184 9.386778 24 6 0 1.638389 6.841802 9.765017 25 6 0 1.282457 7.313118 11.110283 26 6 0 1.203228 6.432850 12.198612 27 6 0 0.864283 6.900214 13.459512 28 6 0 0.600944 8.264506 13.644910 29 6 0 0.680004 9.154712 12.563814 30 6 0 1.019283 8.676861 11.308213 31 6 0 0.252001 8.750671 14.943451 32 1 0 5.089520 8.052592 0.526561 33 1 0 4.570708 5.088844 3.406847 34 1 0 1.273438 6.296764 3.125138 35 1 0 0.009639 9.985044 1.385599 36 1 0 2.496892 8.912405 6.617828 37 1 0 1.634158 4.615685 10.003560 38 1 0 1.414462 5.375936 12.075074 39 1 0 0.805513 6.217426 14.300460 40 1 0 0.474791 10.209466 12.714212 41 1 0 1.083030 9.354966 10.464135 42 1 0 4.665394 8.536186 5.075204 43 1 0 4.939807 6.833755 5.533993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203214 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817898 4.495360 4.577660 0.967104 0.000000 6 N 6.791126 5.088778 5.479823 4.138275 4.676568 7 N 6.468110 5.141993 3.514637 4.007129 4.645583 8 N 5.276451 5.258007 3.657842 2.862728 3.632670 9 N 2.609708 7.789475 4.735527 4.200209 4.262393 10 N 9.342450 14.868574 11.574904 11.708517 11.641096 11 C 7.215368 5.012143 4.713062 4.565295 5.118156 12 C 5.530739 5.215865 4.889896 2.988173 3.667623 13 C 4.218691 5.748778 2.999435 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576409 3.622363 2.367116 2.465593 2.542942 16 C 5.119119 2.351980 3.637064 2.781175 2.519789 17 C 6.431167 1.350537 4.098739 4.169207 3.855658 18 C 7.168281 2.377582 3.632310 5.061028 4.858206 19 C 6.802018 3.632200 2.374563 4.893068 4.872819 20 C 5.594577 4.077617 1.375963 3.769149 3.898087 21 C 2.817034 5.870021 2.862617 2.397746 2.691992 22 C 1.777442 6.772633 4.175253 2.859901 2.988417 23 C 1.683833 8.571391 6.592686 4.422655 4.384456 24 C 2.564040 8.717120 6.054799 4.890529 4.884568 25 C 3.991201 9.968064 7.059942 6.348488 6.317998 26 C 4.674466 11.079747 8.405862 7.290710 7.242011 27 C 6.054081 12.270784 9.423841 8.632572 8.573520 28 C 6.759227 12.458831 9.285378 9.123883 9.068805 29 C 6.316098 11.489281 8.091738 8.399322 8.358967 30 C 5.008492 10.212701 6.888402 7.015345 6.988896 31 C 8.183022 13.779557 10.530678 10.548737 10.486099 32 H 8.256152 5.244203 5.265464 5.581639 6.070503 33 H 4.972843 5.616558 5.501780 2.662112 3.334494 34 H 4.819909 2.565333 4.533023 2.427169 2.016590 35 H 8.182568 2.592578 4.546231 6.105171 5.843241 36 H 3.766336 6.151648 2.191722 3.379517 3.649101 37 H 2.418792 9.355881 7.662143 5.198875 5.118204 38 H 4.382108 11.126757 8.781965 7.130831 7.081419 39 H 6.740510 13.148433 10.446140 9.415914 9.348724 40 H 7.154252 11.831680 8.235403 9.035357 8.998338 41 H 4.965198 9.504824 5.958780 6.588736 6.579752 42 H 4.859610 6.199130 2.364750 3.300596 4.069578 43 H 3.848189 6.622589 3.922014 2.496862 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871207 6.001383 0.000000 10 N 15.511364 14.280229 13.489331 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440887 12 C 1.320596 2.207588 1.346200 6.761835 14.289066 13 C 3.587487 2.428089 1.438859 4.646598 12.070254 14 C 4.254593 3.351842 2.457262 3.772911 11.363028 15 C 4.241194 3.171817 2.843957 4.690660 12.118745 16 C 4.074431 3.663092 3.397272 5.664529 13.038231 17 C 4.670951 4.212177 4.344139 6.741205 13.899060 18 C 5.385320 4.399591 4.830036 6.992099 13.898200 19 C 5.483447 3.973884 4.438610 6.252025 13.071118 20 C 4.930784 3.316385 3.464516 5.099058 12.193268 21 C 5.696839 4.549710 3.748336 2.375159 9.921961 22 C 6.681122 5.786242 4.822205 1.342842 8.896296 23 C 8.424664 7.918560 6.779416 2.307126 7.766810 24 C 8.821022 7.957016 6.966192 1.336998 6.853445 25 C 10.241983 9.258558 8.326811 2.434595 5.384498 26 C 11.233721 10.408803 9.392471 3.711216 4.830689 27 C 12.554006 11.630068 10.662296 4.853899 3.507131 28 C 12.962093 11.822108 10.976678 5.054584 2.592737 29 C 12.120967 10.829832 10.087453 4.215174 3.508672 30 C 10.751093 9.511900 8.738800 2.830725 4.830483 31 C 14.366025 13.171337 12.358257 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335144 33 H 2.152455 3.232440 2.130927 6.569696 14.007940 34 H 3.911528 4.066823 3.542022 5.856930 13.250413 35 H 6.165954 5.273989 5.823755 7.947859 14.638004 36 H 6.195502 4.693526 4.159618 2.551410 9.719320 37 H 9.157276 8.823810 7.629802 3.342820 7.697681 38 H 11.076596 10.458250 9.350672 4.067973 5.631107 39 H 13.351364 12.527895 11.510006 5.817588 3.488095 40 H 12.624147 11.187205 10.554112 4.857419 3.489979 41 H 10.159897 8.780983 8.117134 2.472195 5.650379 42 H 4.212740 2.498726 2.051553 4.722698 11.907011 43 H 4.005108 3.239831 2.080960 4.566220 11.814938 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194110 1.550036 0.000000 15 C 3.960986 3.579839 2.535610 1.560245 0.000000 16 C 4.013504 3.662182 3.533698 2.555477 1.397065 17 C 4.390548 4.605595 4.663428 3.827008 2.396720 18 C 4.761487 5.381022 5.048975 4.357507 2.798297 19 C 4.686000 5.302511 4.400069 3.861028 2.428795 20 C 4.268594 4.461590 3.141486 2.585195 1.395345 21 C 5.595441 4.599425 2.495756 1.476517 2.448997 22 C 6.764371 5.482018 3.542689 2.560474 3.653137 23 C 8.770389 7.150635 5.577034 4.719065 5.889485 24 C 8.956237 7.575530 5.636085 4.780664 5.808677 25 C 10.314174 9.000899 6.955689 6.149850 7.087659 26 C 11.415730 9.958243 8.045534 7.277073 8.302387 27 C 12.680491 11.284352 9.287072 8.539458 9.501559 28 C 12.945925 11.731654 9.570381 8.826929 9.648365 29 C 11.993135 10.939196 8.681553 7.931274 8.632572 30 C 10.651928 9.568364 7.342883 6.557436 7.298011 31 C 14.317551 13.140281 10.943661 10.222017 11.003783 32 H 1.081531 3.132754 4.448451 5.200711 4.706125 33 H 3.149090 1.079615 2.838720 3.303742 3.989266 34 H 4.211336 3.435763 3.764977 2.778445 2.177688 35 H 5.501711 6.310899 6.118954 5.444959 3.885099 36 H 5.860967 5.208502 2.918487 2.196932 2.685164 37 H 9.609191 7.878343 6.487348 5.668139 6.855676 38 H 11.384817 9.782776 8.063965 7.316717 8.441122 39 H 13.546075 12.064830 10.153352 9.425051 10.437792 40 H 12.389386 11.489444 9.157097 8.432589 9.002826 41 H 9.953235 9.035029 6.738569 5.952889 6.553488 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786643 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583847 4.728790 5.031522 4.312029 3.016895 22 C 4.563519 5.759161 6.183084 5.561977 4.329899 23 C 6.532627 7.765207 8.366755 7.891479 6.708670 24 C 6.645354 7.774574 8.149208 7.504388 6.357113 25 C 7.960378 9.010197 9.269810 8.557438 7.478632 26 C 9.098325 10.193288 10.544469 9.889941 8.792895 27 C 10.329592 11.367379 11.631213 10.928877 9.883249 28 C 10.555015 11.489466 11.587845 10.798028 9.837180 29 C 9.599435 10.461411 10.447353 9.597643 8.688157 30 C 8.265205 9.178139 9.229781 8.404196 7.432386 31 C 11.918699 12.809488 12.848680 12.035669 11.123538 32 H 4.659160 4.741320 4.938096 4.948026 4.800304 33 H 4.002668 5.102845 6.035953 6.007842 5.072524 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976115 4.902516 4.897515 3.942807 2.710086 37 H 7.397389 8.639117 9.318693 8.910530 7.740287 38 H 9.147796 10.312157 10.796599 10.225740 9.084221 39 H 11.221516 12.288285 12.611001 11.944485 10.882659 40 H 10.007800 10.769291 10.618300 9.710087 8.896039 41 H 7.579017 8.414894 8.355016 7.468236 6.546262 42 H 4.047062 4.994047 5.080930 4.178179 2.941278 43 H 4.386286 5.611887 6.095584 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553304 1.469206 0.000000 26 C 6.013716 4.724550 3.018583 2.505792 1.402003 27 C 7.213691 5.983583 4.403336 3.775175 2.421619 28 C 7.409202 6.328193 5.213392 4.260745 2.791762 29 C 6.470844 5.549888 4.968610 3.755173 2.422225 30 C 5.104702 4.165472 3.793288 2.476326 1.402938 31 C 8.789196 7.742402 6.617700 5.690521 4.221562 32 H 6.510742 7.733024 9.800509 9.936065 11.271899 33 H 4.622916 5.257984 6.614570 7.217873 8.666193 34 H 3.902708 4.656424 6.332580 6.672200 8.049571 35 H 6.077918 7.198084 9.343190 9.096562 10.165074 36 H 1.084731 2.090530 4.458221 3.863836 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936779 38 H 6.192576 4.836541 2.714641 2.745044 2.168161 39 H 8.148260 6.872834 5.059928 4.653362 3.406648 40 H 6.957439 6.195824 5.915265 4.625243 3.407895 41 H 4.479313 3.779584 4.067189 2.667055 2.150912 42 H 2.683599 3.844381 6.017552 5.833356 7.025833 43 H 2.807432 3.484401 5.164181 5.366656 6.685881 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402670 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408207 13.654370 13.866625 12.866778 11.541255 33 H 9.510069 10.866220 11.430739 10.747972 9.376464 34 H 9.074766 10.360060 10.723332 9.879709 8.525971 35 H 11.443950 12.491036 12.393570 11.229040 10.059274 36 H 6.242349 7.315940 7.307139 6.222102 4.923264 37 H 2.882021 4.213714 5.257457 5.297932 4.309681 38 H 1.084872 2.131382 3.386744 3.880392 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396886 2.147367 1.084600 42 H 8.194727 9.349945 9.488594 8.505597 7.222487 43 H 7.651137 8.912248 9.309122 8.541145 7.218668 31 32 33 34 35 31 C 0.000000 32 H 15.222865 0.000000 33 H 12.851204 4.165214 0.000000 34 H 12.113526 4.939435 3.522843 0.000000 35 H 13.616085 5.502501 6.990105 4.269261 0.000000 36 H 8.624483 6.675667 5.406545 4.531809 5.891791 37 H 6.588702 10.656705 7.236286 7.090052 10.282915 38 H 4.579055 12.411232 9.229435 8.998287 11.725284 39 H 2.671543 14.541006 11.581071 11.185396 13.476721 40 H 2.673430 13.209340 11.385269 10.387368 11.340379 41 H 4.595656 10.793679 8.953715 7.952970 9.163459 42 H 10.812323 4.593898 3.830998 4.508119 6.114608 43 H 10.685878 5.155808 2.775914 4.419639 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592405 2.217525 0.000000 39 H 8.315439 4.659998 2.455865 0.000000 40 H 6.552645 6.323145 4.965330 4.308358 0.000000 41 H 4.121765 4.793397 4.305537 4.963725 2.482533 42 H 2.687681 6.989093 8.339899 10.265509 8.872173 43 H 3.385752 5.985331 7.572254 9.712013 9.104249 41 42 43 41 H 0.000000 42 H 6.522599 0.000000 43 H 6.748150 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400619 0.0577813 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566820144 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119168748 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.000057 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3306 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3020 2904. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 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 -0.000000414 -0.000000121 -0.000000337 2 9 -0.000000070 0.000001199 -0.000000013 3 9 0.000000468 0.000000132 0.000000334 4 8 -0.000000352 0.000000160 -0.000000219 5 1 -0.000000366 0.000000347 -0.000000260 6 7 -0.000000317 0.000000223 -0.000000204 7 7 0.000000125 0.000000058 0.000000059 8 7 -0.000000127 -0.000000018 -0.000000040 9 7 0.000000009 -0.000000186 0.000000020 10 7 0.000000357 -0.000000817 0.000000217 11 6 -0.000000052 0.000000224 -0.000000051 12 6 -0.000000299 0.000000055 -0.000000216 13 6 -0.000000014 -0.000000153 -0.000000031 14 6 -0.000000085 0.000000052 0.000000019 15 6 0.000000078 0.000000471 0.000000038 16 6 -0.000000086 0.000000662 -0.000000047 17 6 0.000000065 0.000000921 0.000000091 18 6 0.000000344 0.000000955 0.000000268 19 6 0.000000476 0.000000638 0.000000371 20 6 0.000000354 0.000000418 0.000000253 21 6 0.000000058 -0.000000024 0.000000029 22 6 -0.000000057 -0.000000097 -0.000000064 23 6 -0.000000389 -0.000000257 -0.000000257 24 6 -0.000000109 -0.000000258 -0.000000130 25 6 -0.000000021 -0.000000394 -0.000000015 26 6 -0.000000190 -0.000000552 -0.000000165 27 6 -0.000000061 -0.000000655 -0.000000070 28 6 0.000000178 -0.000000628 0.000000077 29 6 0.000000321 -0.000000469 0.000000195 30 6 0.000000237 -0.000000389 0.000000147 31 6 0.000000243 -0.000000710 0.000000209 32 1 0.000000047 0.000000309 0.000000044 33 1 -0.000000501 0.000000013 -0.000000350 34 1 -0.000000271 0.000000683 -0.000000163 35 1 0.000000421 0.000001164 0.000000334 36 1 0.000000251 -0.000000022 0.000000170 37 1 -0.000000568 -0.000000352 -0.000000379 38 1 -0.000000370 -0.000000543 -0.000000299 39 1 -0.000000207 -0.000000737 -0.000000173 40 1 0.000000531 -0.000000466 0.000000370 41 1 0.000000346 -0.000000277 0.000000246 42 1 0.000000174 -0.000000218 0.000000114 43 1 -0.000000159 -0.000000338 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000356 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 0.000000018 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 26 76 DE= -1.09D-11 DEPred=-3.73D-12 R= 2.93D+00 Trust test= 2.93D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00318 0.00553 0.00671 0.01090 Eigenvalues --- 0.01267 0.01448 0.01562 0.01573 0.01795 Eigenvalues --- 0.01831 0.01849 0.01893 0.02020 0.02063 Eigenvalues --- 0.02077 0.02114 0.02127 0.02133 0.02167 Eigenvalues --- 0.02167 0.02183 0.02196 0.02203 0.02234 Eigenvalues --- 0.02284 0.02340 0.02431 0.02455 0.02477 Eigenvalues --- 0.02605 0.03912 0.04641 0.05428 0.05519 Eigenvalues --- 0.05695 0.06530 0.06595 0.07318 0.07420 Eigenvalues --- 0.07797 0.08446 0.09163 0.11764 0.12792 Eigenvalues --- 0.15133 0.15593 0.15839 0.15888 0.15977 Eigenvalues --- 0.16001 0.16003 0.16007 0.16026 0.16092 Eigenvalues --- 0.16156 0.16679 0.18777 0.21174 0.22009 Eigenvalues --- 0.22931 0.23056 0.23415 0.23737 0.23896 Eigenvalues --- 0.24125 0.24550 0.24763 0.24960 0.24998 Eigenvalues --- 0.25099 0.25696 0.25906 0.26078 0.26604 Eigenvalues --- 0.27006 0.29713 0.32580 0.33950 0.34366 Eigenvalues --- 0.34579 0.34914 0.35033 0.35289 0.35302 Eigenvalues --- 0.35313 0.35388 0.35418 0.35598 0.35772 Eigenvalues --- 0.35916 0.36082 0.36426 0.37335 0.40087 Eigenvalues --- 0.40996 0.41382 0.41496 0.41879 0.42355 Eigenvalues --- 0.43632 0.43711 0.44715 0.44835 0.45442 Eigenvalues --- 0.45869 0.46354 0.46610 0.47035 0.48305 Eigenvalues --- 0.48738 0.51457 0.52223 0.52534 0.53097 Eigenvalues --- 0.53726 0.54060 0.55207 0.56515 0.57474 Eigenvalues --- 0.59958 0.67399 1.26225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-9.33527331D-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: 0.25414 0.74586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 0.00000 0.00000 3.35888 R2 3.18198 0.00000 0.00000 -0.00000 0.00000 3.18198 R3 2.55214 -0.00000 0.00000 0.00000 0.00000 2.55214 R4 2.60019 -0.00000 0.00000 0.00000 0.00000 2.60019 R5 1.82756 -0.00000 0.00000 0.00000 0.00000 1.82756 R6 2.66598 -0.00000 -0.00000 0.00000 -0.00000 2.66598 R7 2.56889 -0.00000 0.00000 0.00000 0.00000 2.56889 R8 2.49557 0.00000 -0.00000 0.00000 0.00000 2.49557 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 -0.00000 0.00000 -0.00000 0.00000 2.54395 R12 2.71905 -0.00000 -0.00000 0.00000 -0.00000 2.71905 R13 2.53760 -0.00000 0.00000 0.00000 0.00000 2.53760 R14 2.52656 -0.00000 -0.00000 -0.00000 -0.00000 2.52656 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R17 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92914 0.00000 0.00000 0.00000 0.00000 2.92914 R19 2.05534 0.00000 -0.00000 0.00000 0.00000 2.05534 R20 2.06438 -0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94844 0.00000 0.00000 -0.00000 -0.00000 2.94844 R22 2.79021 -0.00000 -0.00000 0.00000 -0.00000 2.79021 R23 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R24 2.63682 -0.00000 -0.00000 0.00000 -0.00000 2.63682 R25 2.62394 -0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 -0.00000 -0.00000 0.00000 -0.00000 2.04768 R27 2.64146 0.00000 0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 -0.00000 -0.00000 0.00000 -0.00000 2.61802 R29 2.06107 0.00000 -0.00000 0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 -0.00000 0.00000 -0.00000 2.58858 R31 2.60970 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 1.78475 A5 1.91695 -0.00000 -0.00000 0.00000 -0.00000 1.91695 A6 2.11052 0.00000 -0.00000 0.00000 0.00000 2.11052 A7 2.24793 -0.00000 0.00000 -0.00000 0.00000 2.24793 A8 1.95546 -0.00000 -0.00000 0.00000 -0.00000 1.95546 A9 2.01093 -0.00000 -0.00000 0.00000 -0.00000 2.01093 A10 2.15096 0.00000 0.00000 -0.00000 0.00000 2.15096 A11 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A12 1.92481 -0.00000 -0.00000 0.00000 -0.00000 1.92481 A13 2.21985 0.00000 0.00000 0.00000 0.00000 2.21985 A14 2.13853 0.00000 -0.00000 -0.00000 -0.00000 2.13853 A15 1.92933 -0.00000 -0.00000 0.00000 0.00000 1.92933 A16 1.88106 0.00000 -0.00000 -0.00000 -0.00000 1.88106 A17 1.91698 0.00000 0.00000 0.00000 0.00000 1.91698 A18 1.92903 0.00000 -0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A20 1.91761 -0.00000 0.00000 0.00000 0.00000 1.91761 A21 1.82799 0.00000 0.00000 -0.00000 0.00000 1.82799 A22 1.95608 0.00000 0.00000 -0.00000 0.00000 1.95608 A23 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3.13624 -0.00000 0.00000 -0.00000 -0.00000 3.13624 D60 -0.04810 0.00000 0.00000 0.00000 0.00000 -0.04810 D61 0.05479 -0.00000 -0.00000 -0.00000 -0.00000 0.05479 D62 -3.12956 0.00000 -0.00000 0.00000 -0.00000 -3.12956 D63 -3.10513 -0.00000 -0.00000 0.00000 -0.00000 -3.10513 D64 0.07873 0.00000 -0.00000 -0.00000 -0.00000 0.07873 D65 0.07982 -0.00000 -0.00000 -0.00000 -0.00000 0.07982 D66 -3.01951 -0.00000 -0.00000 -0.00000 -0.00000 -3.01951 D67 -0.03502 0.00000 0.00000 0.00000 0.00000 -0.03502 D68 3.06224 0.00000 -0.00000 0.00000 0.00000 3.06224 D69 3.04960 -0.00000 0.00000 -0.00000 0.00000 3.04960 D70 -0.04037 0.00000 0.00000 -0.00000 0.00000 -0.04037 D71 0.06220 0.00000 0.00000 -0.00000 0.00000 0.06220 D72 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D73 -3.07063 0.00000 0.00000 -0.00000 0.00000 -3.07063 D74 0.00848 0.00000 0.00000 -0.00000 -0.00000 0.00848 D75 0.00556 -0.00000 0.00000 0.00000 0.00000 0.00557 D76 3.13509 -0.00000 -0.00000 0.00000 -0.00000 3.13509 D77 -3.12244 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0.00000 -0.00000 -0.00095 D96 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D97 3.13715 -0.00000 -0.00000 -0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D99 0.00118 0.00000 0.00000 -0.00000 0.00000 0.00118 D100 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D101 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D102 -0.00182 0.00000 -0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 -0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.322380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180816 5.337590 7.760668 2 9 0 -0.065330 7.398007 1.234116 3 9 0 2.941067 10.139647 4.857081 4 8 0 2.665814 5.910225 5.075260 5 1 0 1.717753 5.731090 5.009071 6 7 0 4.865933 6.190707 1.581532 7 7 0 4.824223 8.209452 2.603030 8 7 0 4.673127 7.214997 3.505714 9 7 0 1.849998 7.718108 8.777659 10 7 0 -0.031876 9.146391 15.999501 11 6 0 4.939200 7.543444 1.468844 12 6 0 4.689480 6.023400 2.879549 13 6 0 4.375556 7.505605 4.883143 14 6 0 2.865276 7.303771 5.167619 15 6 0 2.033318 8.086899 4.105113 16 6 0 1.298531 7.379782 3.150197 17 6 0 0.637454 8.089854 2.156826 18 6 0 0.641858 9.487208 2.121822 19 6 0 1.402794 10.181008 3.048612 20 6 0 2.095272 9.476728 3.997752 21 6 0 2.499602 7.834536 6.496029 22 6 0 2.164472 7.109590 7.622653 23 6 0 1.772725 5.494184 9.386778 24 6 0 1.638387 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203285 6.432859 12.198623 27 6 0 0.864339 6.900222 13.459524 28 6 0 0.600943 8.264504 13.644910 29 6 0 0.679948 9.154703 12.563804 30 6 0 1.019228 8.676853 11.308203 31 6 0 0.251999 8.750668 14.943452 32 1 0 5.089529 8.052580 0.526565 33 1 0 4.570686 5.088832 3.406844 34 1 0 1.273429 6.296777 3.125134 35 1 0 0.009663 9.985070 1.385597 36 1 0 2.496897 8.912404 6.617828 37 1 0 1.634142 4.615686 10.003560 38 1 0 1.414567 5.375954 12.075092 39 1 0 0.805613 6.217441 14.300480 40 1 0 0.474690 10.209450 12.714194 41 1 0 1.082932 9.354951 10.464116 42 1 0 4.665400 8.536170 5.075208 43 1 0 4.939799 6.833735 5.533994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203220 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817900 4.495362 4.577660 0.967104 0.000000 6 N 6.791125 5.088774 5.479822 4.138276 4.676570 7 N 6.468108 5.141993 3.514637 4.007131 4.645586 8 N 5.276449 5.258006 3.657841 2.862728 3.632671 9 N 2.609708 7.789479 4.735527 4.200209 4.262392 10 N 9.342449 14.868576 11.574908 11.708516 11.641093 11 C 7.215367 5.012142 4.713062 4.565296 5.118159 12 C 5.530737 5.215861 4.889895 2.988173 3.667624 13 C 4.218687 5.748777 2.999436 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953271 15 C 4.576412 3.622363 2.367116 2.465593 2.542943 16 C 5.119124 2.351980 3.637064 2.781175 2.519791 17 C 6.431172 1.350537 4.098739 4.169207 3.855660 18 C 7.168285 2.377582 3.632310 5.061028 4.858208 19 C 6.802022 3.632200 2.374563 4.893068 4.872820 20 C 5.594579 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870022 2.862617 2.397746 2.691991 22 C 1.777442 6.772637 4.175252 2.859901 2.988416 23 C 1.683833 8.571399 6.592685 4.422656 4.384457 24 C 2.564040 8.717126 6.054799 4.890528 4.884568 25 C 3.991201 9.968069 7.059942 6.348487 6.317997 26 C 4.674466 11.079770 8.405856 7.290709 7.242018 27 C 6.054080 12.270805 9.423836 8.632571 8.573525 28 C 6.759226 12.458834 9.285380 9.123882 9.068802 29 C 6.316096 11.489267 8.091747 8.399321 8.358957 30 C 5.008490 10.212685 6.888411 7.015344 6.988886 31 C 8.183020 13.779560 10.530681 10.548736 10.486096 32 H 8.256151 5.244202 5.265463 5.581640 6.070506 33 H 4.972841 5.616554 5.501780 2.662111 3.334494 34 H 4.819914 2.565333 4.533023 2.427169 2.016592 35 H 8.182574 2.592578 4.546232 6.105171 5.843242 36 H 3.766336 6.151647 2.191722 3.379516 3.649099 37 H 2.418793 9.355889 7.662143 5.198876 5.118206 38 H 4.382108 11.126795 8.781951 7.130829 7.081434 39 H 6.740509 13.148466 10.446131 9.415913 9.348734 40 H 7.154251 11.831653 8.235418 9.035356 8.998324 41 H 4.965196 9.504790 5.958797 6.588735 6.579733 42 H 4.859606 6.199129 2.364750 3.300596 4.069578 43 H 3.848183 6.622588 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001382 0.000000 10 N 15.511364 14.280231 13.489332 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440888 12 C 1.320596 2.207588 1.346200 6.761834 14.289067 13 C 3.587487 2.428089 1.438859 4.646596 12.070255 14 C 4.254592 3.351843 2.457262 3.772911 11.363028 15 C 4.241192 3.171817 2.843957 4.690661 12.118747 16 C 4.074428 3.663093 3.397271 5.664531 13.038233 17 C 4.670948 4.212177 4.344138 6.741208 13.899062 18 C 5.385317 4.399590 4.830034 6.992102 13.898204 19 C 5.483444 3.973883 4.438608 6.252028 13.071123 20 C 4.930782 3.316385 3.464515 5.099060 12.193271 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822204 1.342843 8.896296 23 C 8.424662 7.918557 6.779414 2.307126 7.766808 24 C 8.821020 7.957014 6.966190 1.336998 6.853444 25 C 10.241982 9.258556 8.326809 2.434595 5.384498 26 C 11.233710 10.408789 9.392456 3.711213 4.830688 27 C 12.553997 11.630056 10.662283 4.853897 3.507131 28 C 12.962093 11.822108 10.976678 5.054584 2.592737 29 C 12.120975 10.829845 10.087465 4.215177 3.508672 30 C 10.751101 9.511913 8.738813 2.830729 4.830483 31 C 14.366025 13.171339 12.358257 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569695 14.007940 34 H 3.911526 4.066823 3.542021 5.856932 13.250413 35 H 6.165949 5.273988 5.823753 7.947863 14.638009 36 H 6.195502 4.693526 4.159619 2.551410 9.719323 37 H 9.157276 8.823809 7.629800 3.342820 7.697676 38 H 11.076577 10.458223 9.350644 4.067967 5.631108 39 H 13.351350 12.527876 11.509986 5.817585 3.488095 40 H 12.624161 11.187227 10.554133 4.857423 3.489979 41 H 10.159913 8.781008 8.117159 2.472202 5.650379 42 H 4.212740 2.498726 2.051553 4.722696 11.907013 43 H 4.005109 3.239831 2.080960 4.566218 11.814939 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960986 3.579837 2.535609 1.560245 0.000000 16 C 4.013503 3.662180 3.533698 2.555477 1.397065 17 C 4.390547 4.605591 4.663428 3.827008 2.396720 18 C 4.761485 5.381018 5.048975 4.357507 2.798297 19 C 4.685998 5.302508 4.400068 3.861028 2.428795 20 C 4.268593 4.461588 3.141486 2.585195 1.395345 21 C 5.595441 4.599424 2.495756 1.476517 2.448997 22 C 6.764370 5.482017 3.542687 2.560474 3.653139 23 C 8.770388 7.150633 5.577031 4.719065 5.889488 24 C 8.956235 7.575528 5.636082 4.780663 5.808679 25 C 10.314173 9.000898 6.955687 6.149850 7.087661 26 C 11.415718 9.958231 8.045517 7.277068 8.302392 27 C 12.680482 11.284342 9.287057 8.539454 9.501564 28 C 12.945925 11.731653 9.570381 8.826929 9.648367 29 C 11.993145 10.939205 8.681567 7.931278 8.632571 30 C 10.651938 9.568374 7.342898 6.557440 7.298009 31 C 14.317552 13.140281 10.943661 10.222018 11.003785 32 H 1.081531 3.132754 4.448451 5.200711 4.706125 33 H 3.149090 1.079615 2.838720 3.303741 3.989264 34 H 4.211336 3.435760 3.764977 2.778444 2.177688 35 H 5.501709 6.310896 6.118954 5.444959 3.885099 36 H 5.860967 5.208502 2.918488 2.196932 2.685164 37 H 9.609190 7.878342 6.487345 5.668140 6.855679 38 H 11.384795 9.782753 8.063932 7.316709 8.441129 39 H 13.546059 12.064814 10.153329 9.425045 10.437799 40 H 12.389403 11.489460 9.157122 8.432595 9.002823 41 H 9.953255 9.035047 6.738599 5.952896 6.553481 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728791 5.031523 4.312030 3.016896 22 C 4.563521 5.759164 6.183087 5.561979 4.329900 23 C 6.532632 7.765214 8.366761 7.891484 6.708672 24 C 6.645357 7.774578 8.149213 7.504392 6.357115 25 C 7.960382 9.010202 9.269815 8.557442 7.478634 26 C 9.098339 10.193306 10.544486 9.889951 8.792899 27 C 10.329604 11.367395 11.631229 10.928887 9.883253 28 C 10.555017 11.489470 11.587849 10.798032 9.837183 29 C 9.599427 10.461401 10.447345 9.597640 8.688158 30 C 8.265197 9.178127 9.229772 8.404192 7.432386 31 C 11.918701 12.809491 12.848684 12.035673 11.123541 32 H 4.659159 4.741319 4.938094 4.948024 4.800303 33 H 4.002664 5.102841 6.035949 6.007839 5.072522 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942807 2.710085 37 H 7.397394 8.639123 9.318699 8.910535 7.740290 38 H 9.147817 10.312185 10.796624 10.225754 9.084224 39 H 11.221534 12.288309 12.611024 11.944498 10.882664 40 H 10.007786 10.769271 10.618282 9.710080 8.896039 41 H 7.578997 8.414867 8.354993 7.468225 6.546260 42 H 4.047062 4.994047 5.080930 4.178179 2.941278 43 H 4.386285 5.611887 6.095583 5.467336 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469205 0.000000 26 C 6.013711 4.724548 3.018584 2.505791 1.402002 27 C 7.213688 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213390 4.260744 2.791761 29 C 6.470849 5.549889 4.968607 3.755172 2.422225 30 C 5.104706 4.165474 3.793285 2.476326 1.402937 31 C 8.789197 7.742402 6.617697 5.690521 4.221561 32 H 6.510742 7.733024 9.800508 9.936063 11.271898 33 H 4.622915 5.257982 6.614568 7.217870 8.666192 34 H 3.902708 4.656426 6.332585 6.672203 8.049574 35 H 6.077919 7.198087 9.343197 9.096568 10.165080 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936777 38 H 6.192567 4.836535 2.714644 2.745042 2.168160 39 H 8.148255 6.872831 5.059929 4.653361 3.406648 40 H 6.957446 6.195827 5.915261 4.625243 3.407895 41 H 4.479323 3.779588 4.067185 2.667055 2.150912 42 H 2.683599 3.844378 6.017548 5.833352 7.025830 43 H 2.807432 3.484399 5.164175 5.366651 6.685877 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408196 13.654361 13.866625 12.866787 11.541264 33 H 9.510057 10.866210 11.430738 10.747980 9.376472 34 H 9.074781 10.360073 10.723333 9.879699 8.525960 35 H 11.443971 12.491055 12.393576 11.229030 10.059262 36 H 6.242343 7.315936 7.307140 6.222109 4.923272 37 H 2.882024 4.213714 5.257453 5.297925 4.309674 38 H 1.084873 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194706 9.349927 9.488593 8.505615 7.222506 43 H 7.651113 8.912228 9.309121 8.541162 7.218688 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851204 4.165214 0.000000 34 H 12.113527 4.939435 3.522839 0.000000 35 H 13.616090 5.502498 6.990101 4.269262 0.000000 36 H 8.624485 6.675667 5.406545 4.531809 5.891790 37 H 6.588697 10.656705 7.236285 7.090058 10.282922 38 H 4.579055 12.411211 9.229413 8.998310 11.725315 39 H 2.671543 14.540991 11.581056 11.185415 13.476749 40 H 2.673430 13.209357 11.385283 10.387351 11.340357 41 H 4.595657 10.793698 8.953731 7.952948 9.163431 42 H 10.812324 4.593898 3.830999 4.508118 6.114608 43 H 10.685879 5.155808 2.775915 4.419638 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592393 2.217537 0.000000 39 H 8.315432 4.660001 2.455866 0.000000 40 H 6.552657 6.323136 4.965330 4.308358 0.000000 41 H 4.121781 4.793389 4.305537 4.963725 2.482534 42 H 2.687682 6.989089 8.339860 10.265481 8.872205 43 H 3.385754 5.985326 7.572209 9.711982 9.104280 41 42 43 41 H 0.000000 42 H 6.522638 0.000000 43 H 6.748189 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400622 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566819619 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119167995 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= -0.000045 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2328 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2054 660. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 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 -0.000000428 -0.000000117 -0.000000300 2 9 -0.000000074 0.000001193 -0.000000015 3 9 0.000000488 0.000000139 0.000000345 4 8 -0.000000338 0.000000161 -0.000000225 5 1 -0.000000373 0.000000339 -0.000000251 6 7 -0.000000299 0.000000209 -0.000000202 7 7 0.000000089 0.000000070 0.000000068 8 7 -0.000000097 -0.000000017 -0.000000059 9 7 0.000000028 -0.000000186 -0.000000000 10 7 0.000000355 -0.000000815 0.000000221 11 6 -0.000000042 0.000000209 -0.000000027 12 6 -0.000000322 0.000000065 -0.000000232 13 6 -0.000000033 -0.000000142 -0.000000026 14 6 -0.000000060 0.000000109 -0.000000037 15 6 0.000000079 0.000000395 0.000000061 16 6 -0.000000053 0.000000672 -0.000000011 17 6 0.000000065 0.000000943 0.000000077 18 6 0.000000336 0.000000941 0.000000261 19 6 0.000000458 0.000000693 0.000000339 20 6 0.000000333 0.000000383 0.000000267 21 6 0.000000050 -0.000000017 0.000000024 22 6 -0.000000078 -0.000000097 -0.000000049 23 6 -0.000000378 -0.000000268 -0.000000285 24 6 -0.000000114 -0.000000297 -0.000000098 25 6 -0.000000029 -0.000000400 -0.000000026 26 6 -0.000000190 -0.000000538 -0.000000154 27 6 -0.000000093 -0.000000645 -0.000000087 28 6 0.000000169 -0.000000613 0.000000105 29 6 0.000000342 -0.000000479 0.000000223 30 6 0.000000240 -0.000000375 0.000000154 31 6 0.000000271 -0.000000725 0.000000172 32 1 0.000000048 0.000000307 0.000000044 33 1 -0.000000499 0.000000015 -0.000000354 34 1 -0.000000272 0.000000686 -0.000000170 35 1 0.000000425 0.000001160 0.000000344 36 1 0.000000248 -0.000000025 0.000000175 37 1 -0.000000554 -0.000000316 -0.000000404 38 1 -0.000000399 -0.000000558 -0.000000297 39 1 -0.000000222 -0.000000744 -0.000000178 40 1 0.000000539 -0.000000463 0.000000367 41 1 0.000000362 -0.000000274 0.000000247 42 1 0.000000171 -0.000000232 0.000000114 43 1 -0.000000150 -0.000000343 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000356 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 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 26 77 DE= 5.18D-11 DEPred=-1.32D-11 R=-3.92D+00 Trust test=-3.92D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00336 0.00552 0.00660 0.01092 Eigenvalues --- 0.01264 0.01453 0.01568 0.01593 0.01796 Eigenvalues --- 0.01832 0.01866 0.01890 0.02020 0.02063 Eigenvalues --- 0.02073 0.02115 0.02127 0.02134 0.02167 Eigenvalues --- 0.02170 0.02184 0.02196 0.02203 0.02248 Eigenvalues --- 0.02286 0.02339 0.02431 0.02455 0.02477 Eigenvalues --- 0.02606 0.03907 0.04646 0.05430 0.05534 Eigenvalues --- 0.05690 0.06527 0.06603 0.07320 0.07444 Eigenvalues --- 0.07829 0.08446 0.09180 0.11755 0.12794 Eigenvalues --- 0.15150 0.15607 0.15845 0.15896 0.15978 Eigenvalues --- 0.16002 0.16003 0.16007 0.16027 0.16095 Eigenvalues --- 0.16154 0.16728 0.18893 0.21181 0.22008 Eigenvalues --- 0.22935 0.23069 0.23434 0.23733 0.23875 Eigenvalues --- 0.24124 0.24577 0.24763 0.24961 0.25009 Eigenvalues --- 0.25103 0.25692 0.25906 0.26072 0.26606 Eigenvalues --- 0.27037 0.29726 0.32570 0.33980 0.34367 Eigenvalues --- 0.34582 0.34914 0.35048 0.35289 0.35302 Eigenvalues --- 0.35313 0.35388 0.35419 0.35598 0.35768 Eigenvalues --- 0.35928 0.36091 0.36430 0.37534 0.40023 Eigenvalues --- 0.41006 0.41333 0.41498 0.41895 0.42356 Eigenvalues --- 0.43578 0.43728 0.44710 0.44848 0.45440 Eigenvalues --- 0.45845 0.46367 0.46611 0.47032 0.48306 Eigenvalues --- 0.48744 0.51447 0.52227 0.52516 0.53075 Eigenvalues --- 0.53747 0.54120 0.55165 0.56507 0.57428 Eigenvalues --- 0.59962 0.67479 1.26201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.26425666D-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: 0.72786 0.27214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 -0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 -0.00000 -0.00000 0.00000 -0.00000 3.18198 R3 2.55214 0.00000 -0.00000 0.00000 -0.00000 2.55214 R4 2.60019 0.00000 -0.00000 0.00000 -0.00000 2.60019 R5 1.82756 0.00000 -0.00000 0.00000 -0.00000 1.82756 R6 2.66598 -0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 -0.00000 -0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 -0.00000 -0.00000 0.00000 0.00000 2.49557 R9 2.55400 -0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 -0.00000 -0.00000 0.00000 -0.00000 2.54395 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 -0.00000 -0.00000 -0.00000 -0.00000 2.53760 R14 2.52656 0.00000 0.00000 0.00000 0.00000 2.52656 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04018 -0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92914 -0.00000 -0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 -0.00000 -0.00000 0.00000 -0.00000 2.05534 R20 2.06438 0.00000 -0.00000 -0.00000 -0.00000 2.06438 R21 2.94844 -0.00000 0.00000 0.00000 0.00000 2.94844 R22 2.79021 -0.00000 0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 -0.00000 -0.00000 0.00000 0.00000 2.64007 R24 2.63682 0.00000 0.00000 -0.00000 0.00000 2.63682 R25 2.62394 0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R27 2.64146 0.00000 0.00000 0.00000 0.00000 2.64146 R28 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 0.00000 0.00000 0.00000 0.00000 2.58858 R31 2.60970 -0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 1.78475 A5 1.91695 -0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 -0.00000 -0.00000 0.00000 0.00000 2.11052 A7 2.24793 0.00000 -0.00000 0.00000 0.00000 2.24793 A8 1.95546 -0.00000 0.00000 -0.00000 0.00000 1.95546 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 0.00000 -0.00000 0.00000 0.00000 2.15096 A11 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 0.00000 0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 -0.00000 -0.00000 0.00000 -0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 0.00000 2.13853 A15 1.92933 0.00000 -0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 -0.00000 0.00000 -0.00000 0.00000 1.88106 A17 1.91698 -0.00000 -0.00000 0.00000 -0.00000 1.91698 A18 1.92903 -0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A20 1.91761 -0.00000 -0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 0.00000 -0.00000 0.00000 0.00000 1.82799 A22 1.95608 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.07157 D59 3.13624 0.00000 0.00000 -0.00000 -0.00000 3.13624 D60 -0.04810 0.00000 -0.00000 -0.00000 -0.00000 -0.04810 D61 0.05479 -0.00000 0.00000 -0.00000 0.00000 0.05479 D62 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12956 D63 -3.10513 -0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.07873 0.00000 0.00000 0.00000 0.00000 0.07873 D65 0.07982 -0.00000 0.00000 -0.00000 0.00000 0.07982 D66 -3.01951 0.00000 0.00000 0.00000 0.00000 -3.01951 D67 -0.03502 0.00000 -0.00000 0.00000 0.00000 -0.03502 D68 3.06224 -0.00000 -0.00000 -0.00000 -0.00000 3.06224 D69 3.04960 -0.00000 -0.00000 -0.00000 -0.00000 3.04960 D70 -0.04037 0.00000 -0.00000 0.00000 0.00000 -0.04037 D71 0.06220 -0.00000 -0.00000 0.00000 0.00000 0.06220 D72 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D73 -3.07063 -0.00000 -0.00000 -0.00000 -0.00000 -3.07063 D74 0.00848 -0.00000 0.00000 0.00000 0.00000 0.00848 D75 0.00557 0.00000 -0.00000 0.00000 -0.00000 0.00556 D76 3.13509 -0.00000 0.00000 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-0.00000 0.00000 -0.00806 D95 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D98 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D101 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 -0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.462529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180821 5.337590 7.760669 2 9 0 -0.065332 7.398001 1.234120 3 9 0 2.941063 10.139647 4.857080 4 8 0 2.665819 5.910225 5.075261 5 1 0 1.717758 5.731088 5.009072 6 7 0 4.865934 6.190710 1.581531 7 7 0 4.824220 8.209456 2.603028 8 7 0 4.673128 7.215001 3.505712 9 7 0 1.849999 7.718107 8.777659 10 7 0 -0.031879 9.146392 15.999500 11 6 0 4.939198 7.543448 1.468843 12 6 0 4.689483 6.023403 2.879548 13 6 0 4.375557 7.505609 4.883142 14 6 0 2.865278 7.303771 5.167619 15 6 0 2.033317 8.086898 4.105114 16 6 0 1.298530 7.379779 3.150198 17 6 0 0.637451 8.089848 2.156828 18 6 0 0.641853 9.487203 2.121824 19 6 0 1.402788 10.181005 3.048613 20 6 0 2.095269 9.476726 3.997752 21 6 0 2.499604 7.834536 6.496029 22 6 0 2.164475 7.109590 7.622654 23 6 0 1.772728 5.494184 9.386778 24 6 0 1.638389 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203269 6.432856 12.198620 27 6 0 0.864323 6.900220 13.459520 28 6 0 0.600942 8.264505 13.644910 29 6 0 0.679963 9.154705 12.563807 30 6 0 1.019243 8.676855 11.308206 31 6 0 0.251997 8.750669 14.943451 32 1 0 5.089524 8.052584 0.526563 33 1 0 4.570692 5.088835 3.406843 34 1 0 1.273431 6.296774 3.125136 35 1 0 0.009656 9.985063 1.385599 36 1 0 2.496898 8.912404 6.617828 37 1 0 1.634147 4.615686 10.003560 38 1 0 1.414539 5.375949 12.075087 39 1 0 0.805584 6.217437 14.300475 40 1 0 0.474717 10.209454 12.714198 41 1 0 1.082960 9.354955 10.464121 42 1 0 4.665399 8.536174 5.075206 43 1 0 4.939803 6.833740 5.533993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203218 0.000000 3 F 5.662911 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817899 4.495361 4.577660 0.967104 0.000000 6 N 6.791126 5.088775 5.479822 4.138276 4.676569 7 N 6.468109 5.141993 3.514636 4.007130 4.645585 8 N 5.276450 5.258006 3.657841 2.862728 3.632671 9 N 2.609708 7.789477 4.735527 4.200209 4.262392 10 N 9.342449 14.868573 11.574907 11.708516 11.641093 11 C 7.215368 5.012142 4.713061 4.565296 5.118158 12 C 5.530738 5.215862 4.889895 2.988173 3.667624 13 C 4.218689 5.748778 2.999436 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576411 3.622363 2.367116 2.465593 2.542943 16 C 5.119122 2.351980 3.637064 2.781175 2.519790 17 C 6.431170 1.350537 4.098739 4.169207 3.855659 18 C 7.168284 2.377582 3.632310 5.061028 4.858207 19 C 6.802021 3.632200 2.374563 4.893068 4.872819 20 C 5.594579 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870021 2.862617 2.397746 2.691992 22 C 1.777442 6.772635 4.175253 2.859901 2.988417 23 C 1.683833 8.571396 6.592686 4.422655 4.384457 24 C 2.564040 8.717123 6.054799 4.890528 4.884568 25 C 3.991201 9.968066 7.059942 6.348487 6.317997 26 C 4.674466 11.079762 8.405858 7.290709 7.242015 27 C 6.054080 12.270797 9.423838 8.632571 8.573523 28 C 6.759226 12.458831 9.285380 9.123882 9.068802 29 C 6.316097 11.489268 8.091744 8.399321 8.358959 30 C 5.008490 10.212687 6.888409 7.015344 6.988888 31 C 8.183021 13.779557 10.530680 10.548736 10.486096 32 H 8.256152 5.244203 5.265463 5.581640 6.070505 33 H 4.972842 5.616555 5.501780 2.662111 3.334494 34 H 4.819912 2.565333 4.533023 2.427169 2.016591 35 H 8.182572 2.592578 4.546231 6.105171 5.843241 36 H 3.766336 6.151647 2.191722 3.379516 3.649100 37 H 2.418793 9.355885 7.662143 5.198876 5.118205 38 H 4.382108 11.126783 8.781955 7.130829 7.081429 39 H 6.740509 13.148455 10.446134 9.415913 9.348731 40 H 7.154251 11.831658 8.235414 9.035356 8.998327 41 H 4.965197 9.504798 5.958792 6.588735 6.579738 42 H 4.859607 6.199130 2.364750 3.300596 4.069578 43 H 3.848185 6.622588 3.922014 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001383 0.000000 10 N 15.511365 14.280231 13.489333 7.598450 0.000000 11 C 1.359399 1.320289 2.080267 7.936779 15.440889 12 C 1.320596 2.207588 1.346200 6.761834 14.289067 13 C 3.587487 2.428089 1.438859 4.646597 12.070256 14 C 4.254592 3.351842 2.457262 3.772911 11.363028 15 C 4.241192 3.171817 2.843957 4.690660 12.118746 16 C 4.074429 3.663093 3.397271 5.664530 13.038231 17 C 4.670949 4.212177 4.344138 6.741207 13.899059 18 C 5.385317 4.399590 4.830035 6.992100 13.898200 19 C 5.483444 3.973883 4.438609 6.252027 13.071120 20 C 4.930782 3.316384 3.464515 5.099059 12.193270 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822205 1.342843 8.896296 23 C 8.424663 7.918558 6.779415 2.307126 7.766809 24 C 8.821021 7.957015 6.966191 1.336998 6.853444 25 C 10.241982 9.258557 8.326810 2.434595 5.384498 26 C 11.233714 10.408793 9.392461 3.711213 4.830688 27 C 12.554000 11.630060 10.662287 4.853897 3.507131 28 C 12.962094 11.822109 10.976679 5.054584 2.592737 29 C 12.120973 10.829842 10.087462 4.215176 3.508672 30 C 10.751099 9.511910 8.738810 2.830728 4.830483 31 C 14.366026 13.171339 12.358258 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569696 14.007941 34 H 3.911527 4.066823 3.542022 5.856930 13.250411 35 H 6.165950 5.273988 5.823753 7.947861 14.638005 36 H 6.195501 4.693526 4.159618 2.551410 9.719322 37 H 9.157277 8.823810 7.629801 3.342820 7.697677 38 H 11.076583 10.458231 9.350653 4.067968 5.631108 39 H 13.351355 12.527882 11.509992 5.817586 3.488095 40 H 12.624158 11.187222 10.554128 4.857422 3.489979 41 H 10.159909 8.781001 8.117153 2.472200 5.650379 42 H 4.212740 2.498726 2.051553 4.722697 11.907014 43 H 4.005109 3.239831 2.080960 4.566220 11.814940 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960986 3.579838 2.535609 1.560245 0.000000 16 C 4.013503 3.662180 3.533698 2.555477 1.397065 17 C 4.390547 4.605592 4.663428 3.827008 2.396720 18 C 4.761485 5.381019 5.048975 4.357507 2.798297 19 C 4.685998 5.302509 4.400068 3.861028 2.428795 20 C 4.268593 4.461588 3.141486 2.585195 1.395345 21 C 5.595440 4.599424 2.495756 1.476517 2.448997 22 C 6.764371 5.482017 3.542688 2.560474 3.653138 23 C 8.770389 7.150634 5.577032 4.719065 5.889487 24 C 8.956236 7.575529 5.636083 4.780663 5.808678 25 C 10.314173 9.000899 6.955688 6.149850 7.087660 26 C 11.415722 9.958235 8.045522 7.277070 8.302390 27 C 12.680485 11.284346 9.287062 8.539455 9.501562 28 C 12.945926 11.731654 9.570382 8.826929 9.648365 29 C 11.993142 10.939203 8.681564 7.931277 8.632570 30 C 10.651935 9.568371 7.342895 6.557439 7.298009 31 C 14.317553 13.140282 10.943662 10.222017 11.003784 32 H 1.081531 3.132754 4.448451 5.200711 4.706124 33 H 3.149090 1.079615 2.838720 3.303742 3.989264 34 H 4.211336 3.435761 3.764977 2.778445 2.177688 35 H 5.501709 6.310897 6.118954 5.444959 3.885099 36 H 5.860966 5.208502 2.918488 2.196932 2.685164 37 H 9.609191 7.878343 6.487346 5.668140 6.855678 38 H 11.384801 9.782760 8.063942 7.316711 8.441126 39 H 13.546064 12.064820 10.153337 9.425047 10.437797 40 H 12.389399 11.489457 9.157116 8.432593 9.002823 41 H 9.953249 9.035043 6.738591 5.952894 6.553482 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786643 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805006 2.398741 1.385396 0.000000 20 C 2.397985 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728790 5.031523 4.312030 3.016896 22 C 4.563520 5.759163 6.183086 5.561979 4.329900 23 C 6.532630 7.765211 8.366758 7.891482 6.708671 24 C 6.645356 7.774576 8.149211 7.504390 6.357114 25 C 7.960380 9.010199 9.269812 8.557440 7.478633 26 C 9.098334 10.193300 10.544480 9.889948 8.792897 27 C 10.329600 11.367389 11.631223 10.928883 9.883252 28 C 10.555015 11.489467 11.587846 10.798029 9.837181 29 C 9.599428 10.461402 10.447345 9.597639 8.688157 30 C 8.265198 9.178129 9.229773 8.404192 7.432385 31 C 11.918699 12.809488 12.848681 12.035671 11.123540 32 H 4.659159 4.741319 4.938094 4.948024 4.800303 33 H 4.002665 5.102842 6.035950 6.007840 5.072522 34 H 1.083585 2.134762 3.403581 3.887138 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942807 2.710085 37 H 7.397392 8.639121 9.318696 8.910533 7.740289 38 H 9.147810 10.312176 10.796616 10.225749 9.084223 39 H 11.221528 12.288301 12.611016 11.944493 10.882662 40 H 10.007788 10.769274 10.618285 9.710081 8.896039 41 H 7.579001 8.414873 8.354998 7.468227 6.546260 42 H 4.047062 4.994047 5.080930 4.178179 2.941278 43 H 4.386285 5.611887 6.095584 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789727 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469206 0.000000 26 C 6.013713 4.724548 3.018583 2.505791 1.402002 27 C 7.213689 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213391 4.260744 2.791762 29 C 6.470848 5.549889 4.968607 3.755173 2.422225 30 C 5.104705 4.165474 3.793286 2.476326 1.402938 31 C 8.789197 7.742402 6.617698 5.690521 4.221561 32 H 6.510742 7.733024 9.800508 9.936064 11.271898 33 H 4.622915 5.257983 6.614569 7.217872 8.666193 34 H 3.902708 4.656425 6.332583 6.672201 8.049572 35 H 6.077919 7.198086 9.343194 9.096565 10.165077 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936778 38 H 6.192569 4.836536 2.714643 2.745043 2.168160 39 H 8.148257 6.872832 5.059928 4.653361 3.406648 40 H 6.957444 6.195826 5.915262 4.625243 3.407895 41 H 4.479320 3.779587 4.067186 2.667055 2.150912 42 H 2.683599 3.844379 6.017549 5.833353 7.025831 43 H 2.807432 3.484400 5.164177 5.366653 6.685879 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408200 13.654364 13.866626 12.866785 11.541262 33 H 9.510061 10.866213 11.430739 10.747979 9.376471 34 H 9.074776 10.360068 10.723331 9.879700 8.525962 35 H 11.443964 12.491048 12.393572 11.229030 10.059264 36 H 6.242345 7.315937 7.307140 6.222107 4.923270 37 H 2.882023 4.213714 5.257454 5.297927 4.309676 38 H 1.084872 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879183 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194713 9.349933 9.488595 8.505611 7.222501 43 H 7.651121 8.912235 9.309123 8.541159 7.218684 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851205 4.165214 0.000000 34 H 12.113525 4.939435 3.522840 0.000000 35 H 13.616086 5.502498 6.990102 4.269262 0.000000 36 H 8.624484 6.675666 5.406545 4.531809 5.891790 37 H 6.588698 10.656706 7.236286 7.090055 10.282919 38 H 4.579055 12.411217 9.229420 8.998303 11.725305 39 H 2.671543 14.540996 11.581061 11.185408 13.476740 40 H 2.673430 13.209352 11.385280 10.387354 11.340361 41 H 4.595657 10.793693 8.953727 7.952952 9.163437 42 H 10.812326 4.593898 3.830999 4.508119 6.114608 43 H 10.685880 5.155808 2.775914 4.419638 7.172612 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592397 2.217533 0.000000 39 H 8.315434 4.660000 2.455865 0.000000 40 H 6.552654 6.323139 4.965330 4.308358 0.000000 41 H 4.121776 4.793391 4.305537 4.963725 2.482534 42 H 2.687682 6.989090 8.339871 10.265490 8.872197 43 H 3.385754 5.985328 7.572223 9.711992 9.104273 41 42 43 41 H 0.000000 42 H 6.522628 0.000000 43 H 6.748180 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400621 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567040142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119388574 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.chk" B after Tr= 0.000013 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 855. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3189 1120. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2888 228. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 2 cycles NFock= 2 Conv=0.96D-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 -0.000000456 -0.000000121 -0.000000175 2 9 -0.000000081 0.000001171 -0.000000038 3 9 0.000000566 0.000000234 0.000000453 4 8 -0.000000342 0.000000169 -0.000000228 5 1 -0.000000360 0.000000328 -0.000000257 6 7 -0.000000303 0.000000199 -0.000000200 7 7 0.000000102 0.000000070 0.000000071 8 7 -0.000000095 -0.000000019 -0.000000070 9 7 0.000000068 -0.000000339 0.000000006 10 7 0.000000369 -0.000000834 0.000000172 11 6 -0.000000041 0.000000207 -0.000000017 12 6 -0.000000325 0.000000069 -0.000000235 13 6 -0.000000039 -0.000000142 -0.000000017 14 6 -0.000000113 0.000000191 0.000000016 15 6 0.000000128 0.000000161 0.000000139 16 6 -0.000000024 0.000000725 0.000000007 17 6 0.000000053 0.000000916 0.000000095 18 6 0.000000196 0.000000635 0.000000130 19 6 0.000000441 0.000001403 0.000000264 20 6 0.000000367 0.000000028 0.000000315 21 6 0.000000014 -0.000000080 0.000000113 22 6 -0.000000098 0.000000017 -0.000000056 23 6 -0.000000364 -0.000000266 -0.000000384 24 6 -0.000000114 -0.000000193 -0.000000232 25 6 -0.000000027 -0.000000425 -0.000000004 26 6 -0.000000172 -0.000000526 -0.000000203 27 6 -0.000000060 -0.000000745 -0.000000113 28 6 0.000000190 -0.000000646 0.000000040 29 6 0.000000330 -0.000000419 0.000000134 30 6 0.000000241 -0.000000410 0.000000117 31 6 0.000000212 -0.000000641 0.000000388 32 1 0.000000052 0.000000308 0.000000043 33 1 -0.000000501 0.000000017 -0.000000358 34 1 -0.000000273 0.000000701 -0.000000171 35 1 0.000000439 0.000001187 0.000000336 36 1 0.000000256 -0.000000077 0.000000171 37 1 -0.000000536 -0.000000265 -0.000000435 38 1 -0.000000378 -0.000000529 -0.000000279 39 1 -0.000000202 -0.000000739 -0.000000149 40 1 0.000000514 -0.000000450 0.000000380 41 1 0.000000341 -0.000000284 0.000000260 42 1 0.000000175 -0.000000246 0.000000107 43 1 -0.000000150 -0.000000339 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000059 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 26 78 DE= -8.64D-12 DEPred=-1.46D-12 R= 5.91D+00 Trust test= 5.91D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00322 0.00552 0.00676 0.01084 Eigenvalues --- 0.01265 0.01444 0.01558 0.01581 0.01795 Eigenvalues --- 0.01822 0.01841 0.01900 0.02019 0.02063 Eigenvalues --- 0.02076 0.02116 0.02128 0.02133 0.02167 Eigenvalues --- 0.02168 0.02183 0.02196 0.02203 0.02229 Eigenvalues --- 0.02284 0.02341 0.02431 0.02455 0.02478 Eigenvalues --- 0.02606 0.03905 0.04640 0.05430 0.05515 Eigenvalues --- 0.05694 0.06538 0.06600 0.07315 0.07421 Eigenvalues --- 0.07825 0.08446 0.09171 0.11819 0.12772 Eigenvalues --- 0.15121 0.15571 0.15837 0.15889 0.15977 Eigenvalues --- 0.16001 0.16003 0.16006 0.16031 0.16092 Eigenvalues --- 0.16154 0.16679 0.18746 0.21197 0.22009 Eigenvalues --- 0.22947 0.23061 0.23424 0.23735 0.23897 Eigenvalues --- 0.24125 0.24537 0.24763 0.24964 0.25014 Eigenvalues --- 0.25096 0.25698 0.25908 0.26081 0.26601 Eigenvalues --- 0.26993 0.29728 0.32571 0.34018 0.34356 Eigenvalues --- 0.34563 0.34914 0.35049 0.35286 0.35306 Eigenvalues --- 0.35313 0.35389 0.35424 0.35589 0.35744 Eigenvalues --- 0.35927 0.36071 0.36424 0.37392 0.40090 Eigenvalues --- 0.41038 0.41377 0.41533 0.41831 0.42359 Eigenvalues --- 0.43579 0.43744 0.44692 0.44836 0.45443 Eigenvalues --- 0.45848 0.46316 0.46608 0.47040 0.48238 Eigenvalues --- 0.48848 0.51450 0.52222 0.52537 0.53109 Eigenvalues --- 0.53754 0.54126 0.55219 0.56527 0.57471 Eigenvalues --- 0.59958 0.67334 1.26240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.44084111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24321 0.75679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 -0.00000 0.00000 -0.00000 0.00000 3.35888 R2 3.18198 -0.00000 0.00000 -0.00000 -0.00000 3.18198 R3 2.55214 0.00000 0.00000 0.00000 0.00000 2.55214 R4 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R5 1.82756 -0.00000 0.00000 0.00000 0.00000 1.82756 R6 2.66598 -0.00000 0.00000 -0.00000 -0.00000 2.66598 R7 2.56889 0.00000 0.00000 -0.00000 -0.00000 2.56889 R8 2.49557 -0.00000 -0.00000 0.00000 -0.00000 2.49557 R9 2.55400 -0.00000 -0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R11 2.54395 0.00000 0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 -0.00000 0.00000 0.00000 0.00000 2.53760 R14 2.52656 -0.00000 -0.00000 -0.00000 -0.00000 2.52656 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92914 0.00000 0.00000 0.00000 0.00000 2.92914 R19 2.05534 -0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R21 2.94844 -0.00000 -0.00000 -0.00000 -0.00000 2.94844 R22 2.79021 -0.00000 0.00000 -0.00000 0.00000 2.79021 R23 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 0.00000 -0.00000 0.00000 0.00000 2.63682 R25 2.62394 0.00000 -0.00000 0.00000 0.00000 2.62394 R26 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R27 2.64146 0.00000 -0.00000 -0.00000 -0.00000 2.64146 R28 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R29 2.06107 0.00000 0.00000 -0.00000 0.00000 2.06107 R30 2.58858 0.00000 -0.00000 0.00000 0.00000 2.58858 R31 2.60970 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.480076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180817 5.337590 7.760668 2 9 0 -0.065329 7.398006 1.234116 3 9 0 2.941065 10.139647 4.857081 4 8 0 2.665815 5.910225 5.075260 5 1 0 1.717754 5.731090 5.009071 6 7 0 4.865934 6.190707 1.581533 7 7 0 4.824222 8.209453 2.603030 8 7 0 4.673127 7.214998 3.505714 9 7 0 1.849998 7.718108 8.777659 10 7 0 -0.031876 9.146390 15.999502 11 6 0 4.939200 7.543445 1.468844 12 6 0 4.689480 6.023400 2.879550 13 6 0 4.375556 7.505606 4.883143 14 6 0 2.865275 7.303771 5.167619 15 6 0 2.033317 8.086899 4.105113 16 6 0 1.298531 7.379781 3.150196 17 6 0 0.637454 8.089852 2.156826 18 6 0 0.641857 9.487207 2.121821 19 6 0 1.402793 10.181008 3.048612 20 6 0 2.095271 9.476727 3.997752 21 6 0 2.499602 7.834536 6.496029 22 6 0 2.164472 7.109590 7.622653 23 6 0 1.772725 5.494185 9.386778 24 6 0 1.638388 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203281 6.432858 12.198623 27 6 0 0.864336 6.900221 13.459523 28 6 0 0.600944 8.264504 13.644910 29 6 0 0.679952 9.154703 12.563805 30 6 0 1.019232 8.676854 11.308204 31 6 0 0.251999 8.750668 14.943452 32 1 0 5.089528 8.052580 0.526565 33 1 0 4.570687 5.088832 3.406844 34 1 0 1.273430 6.296776 3.125134 35 1 0 0.009662 9.985068 1.385596 36 1 0 2.496896 8.912404 6.617828 37 1 0 1.634143 4.615686 10.003559 38 1 0 1.414560 5.375953 12.075091 39 1 0 0.805607 6.217440 14.300479 40 1 0 0.474697 10.209451 12.714195 41 1 0 1.082939 9.354952 10.464118 42 1 0 4.665399 8.536171 5.075208 43 1 0 4.939799 6.833737 5.533994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203220 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817900 4.495362 4.577660 0.967104 0.000000 6 N 6.791125 5.088774 5.479823 4.138276 4.676569 7 N 6.468108 5.141993 3.514638 4.007131 4.645585 8 N 5.276448 5.258005 3.657842 2.862728 3.632671 9 N 2.609708 7.789479 4.735527 4.200209 4.262392 10 N 9.342449 14.868577 11.574907 11.708516 11.641093 11 C 7.215367 5.012142 4.713063 4.565296 5.118159 12 C 5.530737 5.215861 4.889895 2.988173 3.667624 13 C 4.218687 5.748777 2.999436 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576412 3.622363 2.367116 2.465593 2.542943 16 C 5.119124 2.351980 3.637064 2.781175 2.519791 17 C 6.431172 1.350537 4.098739 4.169207 3.855659 18 C 7.168285 2.377582 3.632310 5.061028 4.858207 19 C 6.802022 3.632200 2.374564 4.893069 4.872820 20 C 5.594579 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870022 2.862617 2.397746 2.691992 22 C 1.777442 6.772637 4.175252 2.859901 2.988417 23 C 1.683833 8.571399 6.592685 4.422655 4.384457 24 C 2.564040 8.717126 6.054798 4.890528 4.884569 25 C 3.991201 9.968070 7.059942 6.348487 6.317997 26 C 4.674465 11.079769 8.405856 7.290709 7.242018 27 C 6.054080 12.270804 9.423836 8.632570 8.573525 28 C 6.759226 12.458835 9.285380 9.123882 9.068803 29 C 6.316097 11.489268 8.091746 8.399321 8.358958 30 C 5.008490 10.212687 6.888410 7.015344 6.988887 31 C 8.183021 13.779561 10.530680 10.548736 10.486097 32 H 8.256151 5.244202 5.265464 5.581640 6.070506 33 H 4.972840 5.616554 5.501780 2.662111 3.334494 34 H 4.819914 2.565333 4.533023 2.427169 2.016592 35 H 8.182574 2.592578 4.546232 6.105171 5.843242 36 H 3.766336 6.151647 2.191721 3.379516 3.649099 37 H 2.418793 9.355888 7.662143 5.198876 5.118206 38 H 4.382107 11.126793 8.781951 7.130828 7.081433 39 H 6.740509 13.148464 10.446131 9.415913 9.348733 40 H 7.154251 11.831656 8.235417 9.035356 8.998325 41 H 4.965197 9.504793 5.958795 6.588735 6.579735 42 H 4.859606 6.199129 2.364750 3.300596 4.069578 43 H 3.848183 6.622588 3.922014 2.496862 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001382 0.000000 10 N 15.511364 14.280231 13.489332 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440888 12 C 1.320596 2.207588 1.346200 6.761833 14.289066 13 C 3.587487 2.428089 1.438859 4.646596 12.070255 14 C 4.254592 3.351843 2.457262 3.772910 11.363028 15 C 4.241192 3.171817 2.843957 4.690661 12.118747 16 C 4.074428 3.663093 3.397271 5.664531 13.038234 17 C 4.670948 4.212177 4.344137 6.741208 13.899063 18 C 5.385317 4.399590 4.830034 6.992102 13.898204 19 C 5.483445 3.973884 4.438609 6.252028 13.071123 20 C 4.930782 3.316385 3.464515 5.099060 12.193271 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822204 1.342843 8.896296 23 C 8.424662 7.918557 6.779413 2.307126 7.766808 24 C 8.821020 7.957014 6.966190 1.336998 6.853444 25 C 10.241981 9.258556 8.326809 2.434595 5.384498 26 C 11.233711 10.408789 9.392456 3.711213 4.830688 27 C 12.553997 11.630057 10.662284 4.853897 3.507131 28 C 12.962093 11.822108 10.976678 5.054584 2.592737 29 C 12.120974 10.829844 10.087464 4.215177 3.508672 30 C 10.751101 9.511912 8.738812 2.830728 4.830483 31 C 14.366025 13.171339 12.358257 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569695 14.007940 34 H 3.911526 4.066823 3.542021 5.856932 13.250414 35 H 6.165950 5.273987 5.823753 7.947864 14.638010 36 H 6.195502 4.693526 4.159619 2.551409 9.719323 37 H 9.157275 8.823809 7.629800 3.342820 7.697676 38 H 11.076577 10.458224 9.350646 4.067967 5.631108 39 H 13.351350 12.527877 11.509987 5.817585 3.488095 40 H 12.624160 11.187226 10.554132 4.857423 3.489979 41 H 10.159912 8.781006 8.117157 2.472202 5.650379 42 H 4.212740 2.498726 2.051553 4.722696 11.907013 43 H 4.005109 3.239831 2.080960 4.566218 11.814938 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960986 3.579837 2.535609 1.560245 0.000000 16 C 4.013503 3.662180 3.533698 2.555476 1.397065 17 C 4.390547 4.605592 4.663428 3.827008 2.396720 18 C 4.761485 5.381019 5.048974 4.357506 2.798297 19 C 4.685999 5.302509 4.400068 3.861029 2.428796 20 C 4.268593 4.461588 3.141486 2.585195 1.395345 21 C 5.595441 4.599424 2.495756 1.476517 2.448997 22 C 6.764370 5.482017 3.542687 2.560473 3.653139 23 C 8.770388 7.150633 5.577030 4.719065 5.889487 24 C 8.956235 7.575527 5.636082 4.780663 5.808679 25 C 10.314172 9.000897 6.955687 6.149850 7.087661 26 C 11.415719 9.958231 8.045517 7.277069 8.302392 27 C 12.680482 11.284342 9.287058 8.539454 9.501564 28 C 12.945925 11.731653 9.570381 8.826929 9.648367 29 C 11.993144 10.939204 8.681565 7.931277 8.632571 30 C 10.651937 9.568373 7.342897 6.557440 7.298009 31 C 14.317552 13.140281 10.943661 10.222018 11.003785 32 H 1.081531 3.132754 4.448451 5.200712 4.706125 33 H 3.149090 1.079615 2.838720 3.303741 3.989264 34 H 4.211336 3.435760 3.764977 2.778444 2.177688 35 H 5.501709 6.310896 6.118954 5.444959 3.885099 36 H 5.860967 5.208502 2.918488 2.196932 2.685164 37 H 9.609190 7.878341 6.487345 5.668140 6.855679 38 H 11.384796 9.782754 8.063934 7.316709 8.441128 39 H 13.546060 12.064815 10.153330 9.425046 10.437799 40 H 12.389402 11.489459 9.157120 8.432595 9.002823 41 H 9.953253 9.035046 6.738597 5.952896 6.553482 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805007 2.398741 1.385396 0.000000 20 C 2.397984 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728791 5.031523 4.312030 3.016896 22 C 4.563521 5.759164 6.183087 5.561980 4.329900 23 C 6.532632 7.765213 8.366760 7.891484 6.708672 24 C 6.645357 7.774578 8.149213 7.504392 6.357115 25 C 7.960382 9.010202 9.269815 8.557442 7.478634 26 C 9.098338 10.193305 10.544485 9.889951 8.792898 27 C 10.329604 11.367394 11.631228 10.928887 9.883253 28 C 10.555017 11.489470 11.587850 10.798032 9.837183 29 C 9.599428 10.461402 10.447346 9.597641 8.688158 30 C 8.265198 9.178129 9.229773 8.404193 7.432386 31 C 11.918701 12.809491 12.848685 12.035673 11.123541 32 H 4.659159 4.741319 4.938094 4.948025 4.800303 33 H 4.002664 5.102841 6.035949 6.007840 5.072522 34 H 1.083585 2.134762 3.403581 3.887139 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942807 2.710085 37 H 7.397394 8.639123 9.318698 8.910535 7.740290 38 H 9.147816 10.312184 10.796623 10.225753 9.084224 39 H 11.221534 12.288308 12.611023 11.944498 10.882664 40 H 10.007787 10.769273 10.618284 9.710081 8.896040 41 H 7.578999 8.414870 8.354996 7.468226 6.546261 42 H 4.047062 4.994046 5.080930 4.178179 2.941278 43 H 4.386285 5.611887 6.095583 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789726 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469205 0.000000 26 C 6.013712 4.724548 3.018583 2.505791 1.402002 27 C 7.213688 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213390 4.260744 2.791761 29 C 6.470848 5.549889 4.968607 3.755172 2.422225 30 C 5.104706 4.165474 3.793285 2.476326 1.402938 31 C 8.789197 7.742402 6.617698 5.690521 4.221561 32 H 6.510742 7.733024 9.800507 9.936063 11.271898 33 H 4.622915 5.257982 6.614567 7.217870 8.666191 34 H 3.902708 4.656426 6.332585 6.672203 8.049574 35 H 6.077919 7.198087 9.343197 9.096568 10.165080 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936777 38 H 6.192567 4.836535 2.714643 2.745043 2.168160 39 H 8.148255 6.872831 5.059928 4.653361 3.406648 40 H 6.957446 6.195827 5.915262 4.625243 3.407895 41 H 4.479322 3.779588 4.067185 2.667055 2.150912 42 H 2.683598 3.844378 6.017548 5.833352 7.025830 43 H 2.807432 3.484398 5.164174 5.366650 6.685877 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408197 13.654361 13.866625 12.866787 11.541264 33 H 9.510057 10.866209 11.430737 10.747979 9.376471 34 H 9.074780 10.360072 10.723334 9.879700 8.525961 35 H 11.443970 12.491055 12.393576 11.229032 10.059264 36 H 6.242344 7.315936 7.307140 6.222109 4.923271 37 H 2.882023 4.213714 5.257453 5.297925 4.309674 38 H 1.084872 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194707 9.349928 9.488593 8.505614 7.222504 43 H 7.651114 8.912229 9.309121 8.541161 7.218686 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851203 4.165214 0.000000 34 H 12.113528 4.939435 3.522839 0.000000 35 H 13.616091 5.502498 6.990101 4.269262 0.000000 36 H 8.624485 6.675667 5.406545 4.531809 5.891790 37 H 6.588697 10.656705 7.236284 7.090057 10.282922 38 H 4.579055 12.411212 9.229413 8.998309 11.725314 39 H 2.671543 14.540992 11.581056 11.185414 13.476748 40 H 2.673430 13.209356 11.385282 10.387352 11.340360 41 H 4.595657 10.793697 8.953730 7.952950 9.163434 42 H 10.812324 4.593898 3.830999 4.508118 6.114607 43 H 10.685878 5.155807 2.775915 4.419638 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592394 2.217536 0.000000 39 H 8.315432 4.660000 2.455866 0.000000 40 H 6.552657 6.323137 4.965330 4.308358 0.000000 41 H 4.121780 4.793389 4.305537 4.963725 2.482534 42 H 2.687682 6.989089 8.339862 10.265483 8.872203 43 H 3.385754 5.985326 7.572212 9.711983 9.104278 41 42 43 41 H 0.000000 42 H 6.522636 0.000000 43 H 6.748186 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400622 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566888699 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119237094 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3202 1003. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3230 1124. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 5 cycles NFock= 5 Conv=0.97D-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 -0.000000414 -0.000000123 -0.000000348 2 9 -0.000000064 0.000001209 0.000000000 3 9 0.000000408 0.000000071 0.000000267 4 8 -0.000000328 0.000000126 -0.000000233 5 1 -0.000000362 0.000000357 -0.000000245 6 7 -0.000000298 0.000000207 -0.000000207 7 7 0.000000092 0.000000080 0.000000066 8 7 -0.000000090 -0.000000023 -0.000000060 9 7 0.000000039 -0.000000179 0.000000026 10 7 0.000000347 -0.000000805 0.000000249 11 6 -0.000000048 0.000000211 -0.000000026 12 6 -0.000000327 0.000000063 -0.000000228 13 6 -0.000000018 -0.000000154 -0.000000040 14 6 -0.000000063 0.000000077 -0.000000024 15 6 0.000000068 0.000000511 0.000000046 16 6 -0.000000086 0.000000660 -0.000000046 17 6 0.000000053 0.000000897 0.000000059 18 6 0.000000357 0.000000998 0.000000285 19 6 0.000000511 0.000000521 0.000000423 20 6 0.000000386 0.000000527 0.000000281 21 6 0.000000049 0.000000004 0.000000005 22 6 -0.000000089 -0.000000109 -0.000000074 23 6 -0.000000391 -0.000000239 -0.000000255 24 6 -0.000000140 -0.000000309 -0.000000044 25 6 -0.000000022 -0.000000392 -0.000000052 26 6 -0.000000190 -0.000000525 -0.000000133 27 6 -0.000000099 -0.000000596 -0.000000074 28 6 0.000000168 -0.000000606 0.000000116 29 6 0.000000330 -0.000000514 0.000000250 30 6 0.000000227 -0.000000376 0.000000176 31 6 0.000000295 -0.000000759 0.000000079 32 1 0.000000048 0.000000306 0.000000046 33 1 -0.000000500 0.000000013 -0.000000352 34 1 -0.000000270 0.000000672 -0.000000171 35 1 0.000000411 0.000001165 0.000000329 36 1 0.000000251 -0.000000013 0.000000178 37 1 -0.000000552 -0.000000336 -0.000000390 38 1 -0.000000391 -0.000000570 -0.000000298 39 1 -0.000000218 -0.000000742 -0.000000188 40 1 0.000000542 -0.000000473 0.000000362 41 1 0.000000363 -0.000000273 0.000000243 42 1 0.000000168 -0.000000219 0.000000118 43 1 -0.000000155 -0.000000343 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000017 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 26 79 DE= 9.09D-12 DEPred=-4.48D-12 R=-2.03D+00 Trust test=-2.03D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00340 0.00552 0.00655 0.01087 Eigenvalues --- 0.01263 0.01453 0.01569 0.01592 0.01796 Eigenvalues --- 0.01832 0.01866 0.01891 0.02021 0.02063 Eigenvalues --- 0.02074 0.02115 0.02127 0.02134 0.02167 Eigenvalues --- 0.02169 0.02184 0.02196 0.02203 0.02244 Eigenvalues --- 0.02287 0.02337 0.02431 0.02456 0.02477 Eigenvalues --- 0.02607 0.03903 0.04641 0.05431 0.05533 Eigenvalues --- 0.05689 0.06524 0.06611 0.07315 0.07445 Eigenvalues --- 0.07822 0.08446 0.09177 0.11747 0.12788 Eigenvalues --- 0.15157 0.15611 0.15843 0.15896 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16029 0.16098 Eigenvalues --- 0.16154 0.16733 0.18933 0.21123 0.22009 Eigenvalues --- 0.22939 0.23075 0.23431 0.23737 0.23870 Eigenvalues --- 0.24119 0.24576 0.24766 0.24960 0.25008 Eigenvalues --- 0.25105 0.25697 0.25908 0.26071 0.26607 Eigenvalues --- 0.27033 0.29731 0.32550 0.33962 0.34362 Eigenvalues --- 0.34573 0.34915 0.35041 0.35291 0.35302 Eigenvalues --- 0.35314 0.35388 0.35422 0.35598 0.35779 Eigenvalues --- 0.35931 0.36093 0.36425 0.37494 0.40060 Eigenvalues --- 0.41013 0.41298 0.41493 0.41916 0.42355 Eigenvalues --- 0.43528 0.43736 0.44715 0.44854 0.45439 Eigenvalues --- 0.45846 0.46349 0.46613 0.47037 0.48301 Eigenvalues --- 0.48775 0.51496 0.52226 0.52515 0.53069 Eigenvalues --- 0.53758 0.54098 0.55187 0.56500 0.57519 Eigenvalues --- 0.59962 0.67469 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.12320532D-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: 0.95102 0.04898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 -0.00000 -0.00000 -0.00000 3.35888 R2 3.18198 0.00000 0.00000 0.00000 0.00000 3.18198 R3 2.55214 -0.00000 -0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 -0.00000 -0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 -0.00000 -0.00000 -0.00000 -0.00000 1.82756 R6 2.66598 0.00000 0.00000 0.00000 0.00000 2.66598 R7 2.56889 0.00000 0.00000 0.00000 0.00000 2.56889 R8 2.49557 0.00000 0.00000 -0.00000 -0.00000 2.49557 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 -0.00000 0.00000 0.00000 0.00000 2.54395 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53760 0.00000 -0.00000 -0.00000 -0.00000 2.53760 R14 2.52656 0.00000 0.00000 0.00000 0.00000 2.52656 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92914 0.00000 -0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R20 2.06438 -0.00000 0.00000 0.00000 0.00000 2.06438 R21 2.94844 0.00000 0.00000 0.00000 0.00000 2.94844 R22 2.79021 0.00000 -0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 -0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 -0.00000 -0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64146 0.00000 0.00000 0.00000 0.00000 2.64146 R28 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 0.00000 -0.00000 0.00000 0.00000 2.06107 R30 2.58858 -0.00000 -0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65719 0.00000 -0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R35 2.77640 -0.00000 0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R39 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R40 2.64900 -0.00000 -0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R42 2.65066 -0.00000 -0.00000 -0.00000 -0.00000 2.65066 R43 2.70193 -0.00000 -0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.90292 -0.00000 -0.00000 -0.00000 -0.00000 1.90292 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78475 -0.00000 0.00000 0.00000 0.00000 1.78475 A5 1.91695 0.00000 -0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 -0.00000 -0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 0.00000 -0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 0.00000 0.00000 0.00000 0.00000 1.95546 A9 2.01093 -0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 0.00000 -0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A12 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 0.00000 -0.00000 0.00000 0.00000 2.13853 A15 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A16 1.88106 0.00000 0.00000 0.00000 0.00000 1.88106 A17 1.91698 0.00000 0.00000 0.00000 0.00000 1.91698 A18 1.92903 -0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89002 0.00000 -0.00000 -0.00000 -0.00000 1.89002 A20 1.91761 -0.00000 -0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 0.00000 0.00000 0.00000 0.00000 1.82799 A22 1.95608 0.00000 -0.00000 0.00000 0.00000 1.95608 A23 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A24 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A25 1.93866 0.00000 0.00000 0.00000 0.00000 1.93866 A26 1.87569 0.00000 -0.00000 -0.00000 -0.00000 1.87569 A27 2.08503 -0.00000 -0.00000 -0.00000 -0.00000 2.08503 A28 2.12782 -0.00000 -0.00000 -0.00000 -0.00000 2.12782 A29 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 A30 2.07210 -0.00000 0.00000 0.00000 0.00000 2.07210 A31 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A32 2.07548 0.00000 -0.00000 -0.00000 -0.00000 2.07548 A33 2.06526 0.00000 0.00000 0.00000 0.00000 2.06526 A34 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A35 2.12661 -0.00000 -0.00000 -0.00000 -0.00000 2.12661 A36 2.07786 -0.00000 -0.00000 -0.00000 -0.00000 2.07786 A37 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 A38 2.14283 0.00000 0.00000 0.00000 0.00000 2.14283 A39 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 A41 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A42 2.14477 -0.00000 -0.00000 -0.00000 -0.00000 2.14477 A43 2.22103 -0.00000 0.00000 0.00000 0.00000 2.22103 A44 2.04748 0.00000 -0.00000 -0.00000 -0.00000 2.04748 A45 2.01464 0.00000 -0.00000 -0.00000 -0.00000 2.01464 A46 1.96832 -0.00000 -0.00000 -0.00000 -0.00000 1.96832 A47 2.19500 -0.00000 -0.00000 -0.00000 -0.00000 2.19500 A48 2.11840 0.00000 0.00000 0.00000 0.00000 2.11840 A49 1.95202 0.00000 0.00000 -0.00000 -0.00000 1.95202 A50 2.10121 -0.00000 -0.00000 -0.00000 -0.00000 2.10121 A51 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 A52 1.99806 -0.00000 -0.00000 -0.00000 -0.00000 1.99806 A53 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A54 2.18572 0.00000 0.00000 0.00000 0.00000 2.18572 A55 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A56 2.07883 0.00000 -0.00000 0.00000 0.00000 2.07883 A57 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A58 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A59 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A60 2.07083 0.00000 -0.00000 0.00000 0.00000 2.07083 A61 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 A62 2.10128 -0.00000 -0.00000 -0.00000 -0.00000 2.10128 A63 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A64 2.10035 0.00000 -0.00000 0.00000 0.00000 2.10035 A65 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A66 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A67 2.08673 0.00000 0.00000 0.00000 0.00000 2.08673 A68 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A69 2.10268 -0.00000 -0.00000 -0.00000 -0.00000 2.10268 A70 2.10482 -0.00000 0.00000 -0.00000 0.00000 2.10482 A71 2.07936 0.00000 -0.00000 -0.00000 -0.00000 2.07936 A72 2.09900 0.00000 -0.00000 0.00000 0.00000 2.09900 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D2 3.07558 0.00000 0.00000 0.00000 0.00000 3.07558 D3 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D4 3.13060 -0.00000 0.00000 -0.00000 -0.00000 3.13060 D5 -2.88269 0.00000 0.00000 -0.00000 -0.00000 -2.88270 D6 -0.81807 -0.00000 0.00000 -0.00000 -0.00000 -0.81807 D7 1.29506 -0.00000 -0.00000 -0.00000 -0.00000 1.29506 D8 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D9 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D10 -0.01073 -0.00000 -0.00000 -0.00000 -0.00000 -0.01073 D11 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D12 -0.01168 0.00000 -0.00000 -0.00000 -0.00000 -0.01168 D13 -3.03076 0.00000 0.00000 0.00000 0.00000 -3.03076 D14 0.00515 -0.00000 -0.00000 -0.00000 -0.00000 0.00515 D15 -3.12731 -0.00000 -0.00000 0.00000 0.00000 -3.12731 D16 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D17 -3.12643 0.00000 -0.00000 0.00000 0.00000 -3.12643 D18 3.02153 -0.00000 -0.00000 -0.00000 -0.00000 3.02153 D19 -0.11977 -0.00000 -0.00000 -0.00000 -0.00000 -0.11977 D20 1.75482 -0.00000 -0.00000 -0.00000 -0.00000 1.75482 D21 -0.35506 0.00000 -0.00000 -0.00000 -0.00000 -0.35506 D22 -2.44382 -0.00000 -0.00000 -0.00000 -0.00000 -2.44382 D23 -1.23873 -0.00000 -0.00000 0.00000 0.00000 -1.23873 D24 2.93458 0.00000 -0.00000 0.00000 0.00000 2.93458 D25 0.84582 -0.00000 -0.00000 0.00000 0.00000 0.84582 D26 0.01281 -0.00000 -0.00000 -0.00000 -0.00000 0.01281 D27 -3.07380 -0.00000 -0.00000 -0.00000 -0.00000 -3.07380 D28 -0.01189 0.00000 0.00000 0.00000 0.00000 -0.01189 D29 3.14112 0.00000 -0.00000 0.00000 0.00000 3.14112 D30 1.20705 0.00000 0.00000 0.00000 0.00000 1.20705 D31 -0.89110 0.00000 -0.00000 0.00000 0.00000 -0.89110 D32 -2.95694 0.00000 0.00000 0.00000 0.00000 -2.95694 D33 -2.99504 0.00000 0.00000 0.00000 0.00000 -2.99504 D34 1.19000 -0.00000 0.00000 0.00000 0.00000 1.19000 D35 -0.87585 0.00000 0.00000 0.00000 0.00000 -0.87585 D36 -0.89370 0.00000 0.00000 0.00000 0.00000 -0.89370 D37 -2.99185 -0.00000 -0.00000 0.00000 0.00000 -2.99185 D38 1.22549 0.00000 0.00000 0.00000 0.00000 1.22549 D39 -0.08501 0.00000 0.00000 0.00000 0.00000 -0.08501 D40 -3.12102 0.00000 0.00000 0.00000 0.00000 -3.12102 D41 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 D42 -1.10342 0.00000 0.00000 0.00000 0.00000 -1.10342 D43 -2.24580 0.00000 0.00000 0.00000 0.00000 -2.24580 D44 1.00138 0.00000 0.00000 0.00000 0.00000 1.00138 D45 0.14492 -0.00000 -0.00000 -0.00000 -0.00000 0.14492 D46 -3.00558 0.00000 -0.00000 -0.00000 -0.00000 -3.00558 D47 -1.89534 -0.00000 -0.00000 -0.00000 -0.00000 -1.89534 D48 1.23735 -0.00000 -0.00000 -0.00000 -0.00000 1.23735 D49 2.30363 0.00000 -0.00000 -0.00000 -0.00000 2.30363 D50 -0.84687 0.00000 -0.00000 -0.00000 -0.00000 -0.84687 D51 -3.06592 -0.00000 -0.00000 -0.00000 -0.00000 -3.06592 D52 0.01342 0.00000 -0.00000 -0.00000 -0.00000 0.01342 D53 -0.02616 -0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05318 -0.00000 -0.00000 -0.00000 -0.00000 3.05318 D55 0.01758 0.00000 0.00000 0.00000 0.00000 0.01758 D56 3.10871 0.00000 0.00000 0.00000 0.00000 3.10871 D57 -3.01955 0.00000 0.00000 0.00000 0.00000 -3.01955 D58 0.07157 0.00000 0.00000 0.00000 0.00000 0.07157 D59 3.13624 0.00000 -0.00000 -0.00000 -0.00000 3.13624 D60 -0.04810 0.00000 -0.00000 -0.00000 -0.00000 -0.04810 D61 0.05479 0.00000 0.00000 0.00000 0.00000 0.05479 D62 -3.12956 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D63 -3.10513 -0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07873 0.00000 0.00000 0.00000 0.00000 0.07873 D65 0.07982 -0.00000 0.00000 0.00000 0.00000 0.07982 D66 -3.01951 0.00000 0.00000 0.00000 0.00000 -3.01951 D67 -0.03502 -0.00000 -0.00000 -0.00000 -0.00000 -0.03502 D68 3.06224 -0.00000 -0.00000 -0.00000 -0.00000 3.06224 D69 3.04960 -0.00000 -0.00000 -0.00000 -0.00000 3.04960 D70 -0.04037 -0.00000 -0.00000 -0.00000 -0.00000 -0.04037 D71 0.06220 0.00000 0.00000 0.00000 0.00000 0.06220 D72 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D73 -3.07063 -0.00000 -0.00000 0.00000 0.00000 -3.07063 D74 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D75 0.00557 -0.00000 -0.00000 -0.00000 -0.00000 0.00556 D76 3.13509 -0.00000 0.00000 -0.00000 -0.00000 3.13509 D77 -3.12244 0.00000 -0.00000 0.00000 -0.00000 -3.12244 D78 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D79 -3.01344 -0.00000 -0.00000 -0.00000 -0.00000 -3.01344 D80 0.12552 -0.00000 -0.00000 0.00000 -0.00000 0.12552 D81 0.14088 -0.00000 -0.00000 0.00000 -0.00000 0.14088 D82 -3.00336 -0.00000 -0.00000 0.00000 -0.00000 -3.00336 D83 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D84 0.01126 0.00000 -0.00000 0.00000 0.00000 0.01126 D85 0.00354 0.00000 -0.00000 0.00000 0.00000 0.00354 D86 -3.12769 -0.00000 -0.00000 -0.00000 -0.00000 -3.12769 D87 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D88 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D89 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D90 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D91 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D92 -3.13951 -0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D93 3.13002 0.00000 0.00000 0.00000 0.00000 3.13002 D94 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D98 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D99 0.00118 0.00000 -0.00000 0.00000 0.00000 0.00118 D100 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.692219D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7774 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6838 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3505 -DE/DX = 0.0 ! ! R4 R(3,20) 1.376 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4108 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3206 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3462 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4389 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3428 -DE/DX = 0.0 ! ! R14 R(9,24) 1.337 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1629 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.55 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0876 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0924 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5602 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4765 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3971 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3953 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3885 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3978 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3854 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0907 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3698 -DE/DX = 0.0 ! ! R31 R(21,22) 1.381 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4061 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0823 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4692 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4029 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3868 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0849 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4027 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3856 -DE/DX = 0.0 ! ! R45 R(29,40) 1.085 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8565 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.029 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4009 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2585 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.833 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9237 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.7972 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0394 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2181 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.241 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5387 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2834 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1879 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5287 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.5424 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7768 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8351 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.5255 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2903 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8708 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.736 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0754 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2697 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.2208 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.0768 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.4692 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4633 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9152 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3532 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7224 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2671 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9165 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3308 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7781 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8459 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.0527 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1255 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7748 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.9279 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.3304 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.7205 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.8864 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.2557 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3121 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.4305 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7764 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7643 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.3752 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8425 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3903 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7627 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4806 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2833 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2325 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5375 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1083 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3541 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5317 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.816 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6497 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6146 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3944 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9907 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.3413 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.7945 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.8641 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.5607 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9643 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.475 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.5973 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1386 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2641 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0162 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9979 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4674 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.2178 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0839 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3703 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.1663 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.8718 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.2013 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1917 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6582 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6147 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3673 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6695 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.6497 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.295 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.1815 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.8515 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.1314 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.1207 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.8623 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.5437 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.3437 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.0205 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9737 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1389 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.4621 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.734 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.1158 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6812 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9729 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1591 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.056 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -169.4203 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6029 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.1819 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -50.1823 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2051 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.4202 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.2155 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.871 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.8212 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.7291 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.2211 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.6747 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.375 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 8.3032 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.2071 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -108.5947 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.895 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 131.9884 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -48.5219 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.6642 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.769 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.4986 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.9346 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.0072 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.1158 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.0077 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.1009 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.6936 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.7562 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.139 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3108 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9109 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.5106 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.5735 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.005 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0067 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.4532 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7295 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.3128 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.5638 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 179.9838 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9341 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4858 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3189 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6273 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9024 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.406 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -172.6571 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 7.1915 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 8.0717 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.0797 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.949 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.645 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.2027 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.2033 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9586 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0574 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1894 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9095 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.082 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8806 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.3367 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.462 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0542 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.959 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7453 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1595 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0674 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9913 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9721 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.104 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0555 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9555 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.868 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180817 5.337590 7.760668 2 9 0 -0.065329 7.398006 1.234116 3 9 0 2.941065 10.139647 4.857081 4 8 0 2.665815 5.910225 5.075260 5 1 0 1.717754 5.731090 5.009071 6 7 0 4.865934 6.190707 1.581533 7 7 0 4.824222 8.209453 2.603030 8 7 0 4.673127 7.214998 3.505714 9 7 0 1.849998 7.718108 8.777659 10 7 0 -0.031876 9.146390 15.999502 11 6 0 4.939200 7.543445 1.468844 12 6 0 4.689480 6.023400 2.879550 13 6 0 4.375556 7.505606 4.883143 14 6 0 2.865275 7.303771 5.167619 15 6 0 2.033317 8.086899 4.105113 16 6 0 1.298531 7.379781 3.150196 17 6 0 0.637454 8.089852 2.156826 18 6 0 0.641857 9.487207 2.121821 19 6 0 1.402793 10.181008 3.048612 20 6 0 2.095271 9.476727 3.997752 21 6 0 2.499602 7.834536 6.496029 22 6 0 2.164472 7.109590 7.622653 23 6 0 1.772725 5.494185 9.386778 24 6 0 1.638388 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203281 6.432858 12.198623 27 6 0 0.864336 6.900221 13.459523 28 6 0 0.600944 8.264504 13.644910 29 6 0 0.679952 9.154703 12.563805 30 6 0 1.019232 8.676854 11.308204 31 6 0 0.251999 8.750668 14.943452 32 1 0 5.089528 8.052580 0.526565 33 1 0 4.570687 5.088832 3.406844 34 1 0 1.273430 6.296776 3.125134 35 1 0 0.009662 9.985068 1.385596 36 1 0 2.496896 8.912404 6.617828 37 1 0 1.634143 4.615686 10.003559 38 1 0 1.414560 5.375953 12.075091 39 1 0 0.805607 6.217440 14.300479 40 1 0 0.474697 10.209451 12.714195 41 1 0 1.082939 9.354952 10.464118 42 1 0 4.665399 8.536171 5.075208 43 1 0 4.939799 6.833737 5.533994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203220 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817900 4.495362 4.577660 0.967104 0.000000 6 N 6.791125 5.088774 5.479823 4.138276 4.676569 7 N 6.468108 5.141993 3.514638 4.007131 4.645585 8 N 5.276448 5.258005 3.657842 2.862728 3.632671 9 N 2.609708 7.789479 4.735527 4.200209 4.262392 10 N 9.342449 14.868577 11.574907 11.708516 11.641093 11 C 7.215367 5.012142 4.713063 4.565296 5.118159 12 C 5.530737 5.215861 4.889895 2.988173 3.667624 13 C 4.218687 5.748777 2.999436 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576412 3.622363 2.367116 2.465593 2.542943 16 C 5.119124 2.351980 3.637064 2.781175 2.519791 17 C 6.431172 1.350537 4.098739 4.169207 3.855659 18 C 7.168285 2.377582 3.632310 5.061028 4.858207 19 C 6.802022 3.632200 2.374564 4.893069 4.872820 20 C 5.594579 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870022 2.862617 2.397746 2.691992 22 C 1.777442 6.772637 4.175252 2.859901 2.988417 23 C 1.683833 8.571399 6.592685 4.422655 4.384457 24 C 2.564040 8.717126 6.054798 4.890528 4.884569 25 C 3.991201 9.968070 7.059942 6.348487 6.317997 26 C 4.674465 11.079769 8.405856 7.290709 7.242018 27 C 6.054080 12.270804 9.423836 8.632570 8.573525 28 C 6.759226 12.458835 9.285380 9.123882 9.068803 29 C 6.316097 11.489268 8.091746 8.399321 8.358958 30 C 5.008490 10.212687 6.888410 7.015344 6.988887 31 C 8.183021 13.779561 10.530680 10.548736 10.486097 32 H 8.256151 5.244202 5.265464 5.581640 6.070506 33 H 4.972840 5.616554 5.501780 2.662111 3.334494 34 H 4.819914 2.565333 4.533023 2.427169 2.016592 35 H 8.182574 2.592578 4.546232 6.105171 5.843242 36 H 3.766336 6.151647 2.191721 3.379516 3.649099 37 H 2.418793 9.355888 7.662143 5.198876 5.118206 38 H 4.382107 11.126793 8.781951 7.130828 7.081433 39 H 6.740509 13.148464 10.446131 9.415913 9.348733 40 H 7.154251 11.831656 8.235417 9.035356 8.998325 41 H 4.965197 9.504793 5.958795 6.588735 6.579735 42 H 4.859606 6.199129 2.364750 3.300596 4.069578 43 H 3.848183 6.622588 3.922014 2.496862 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001382 0.000000 10 N 15.511364 14.280231 13.489332 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440888 12 C 1.320596 2.207588 1.346200 6.761833 14.289066 13 C 3.587487 2.428089 1.438859 4.646596 12.070255 14 C 4.254592 3.351843 2.457262 3.772910 11.363028 15 C 4.241192 3.171817 2.843957 4.690661 12.118747 16 C 4.074428 3.663093 3.397271 5.664531 13.038234 17 C 4.670948 4.212177 4.344137 6.741208 13.899063 18 C 5.385317 4.399590 4.830034 6.992102 13.898204 19 C 5.483445 3.973884 4.438609 6.252028 13.071123 20 C 4.930782 3.316385 3.464515 5.099060 12.193271 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822204 1.342843 8.896296 23 C 8.424662 7.918557 6.779413 2.307126 7.766808 24 C 8.821020 7.957014 6.966190 1.336998 6.853444 25 C 10.241981 9.258556 8.326809 2.434595 5.384498 26 C 11.233711 10.408789 9.392456 3.711213 4.830688 27 C 12.553997 11.630057 10.662284 4.853897 3.507131 28 C 12.962093 11.822108 10.976678 5.054584 2.592737 29 C 12.120974 10.829844 10.087464 4.215177 3.508672 30 C 10.751101 9.511912 8.738812 2.830728 4.830483 31 C 14.366025 13.171339 12.358257 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569695 14.007940 34 H 3.911526 4.066823 3.542021 5.856932 13.250414 35 H 6.165950 5.273987 5.823753 7.947864 14.638010 36 H 6.195502 4.693526 4.159619 2.551409 9.719323 37 H 9.157275 8.823809 7.629800 3.342820 7.697676 38 H 11.076577 10.458224 9.350646 4.067967 5.631108 39 H 13.351350 12.527877 11.509987 5.817585 3.488095 40 H 12.624160 11.187226 10.554132 4.857423 3.489979 41 H 10.159912 8.781006 8.117157 2.472202 5.650379 42 H 4.212740 2.498726 2.051553 4.722696 11.907013 43 H 4.005109 3.239831 2.080960 4.566218 11.814938 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960986 3.579837 2.535609 1.560245 0.000000 16 C 4.013503 3.662180 3.533698 2.555476 1.397065 17 C 4.390547 4.605592 4.663428 3.827008 2.396720 18 C 4.761485 5.381019 5.048974 4.357506 2.798297 19 C 4.685999 5.302509 4.400068 3.861029 2.428796 20 C 4.268593 4.461588 3.141486 2.585195 1.395345 21 C 5.595441 4.599424 2.495756 1.476517 2.448997 22 C 6.764370 5.482017 3.542687 2.560473 3.653139 23 C 8.770388 7.150633 5.577030 4.719065 5.889487 24 C 8.956235 7.575527 5.636082 4.780663 5.808679 25 C 10.314172 9.000897 6.955687 6.149850 7.087661 26 C 11.415719 9.958231 8.045517 7.277069 8.302392 27 C 12.680482 11.284342 9.287058 8.539454 9.501564 28 C 12.945925 11.731653 9.570381 8.826929 9.648367 29 C 11.993144 10.939204 8.681565 7.931277 8.632571 30 C 10.651937 9.568373 7.342897 6.557440 7.298009 31 C 14.317552 13.140281 10.943661 10.222018 11.003785 32 H 1.081531 3.132754 4.448451 5.200712 4.706125 33 H 3.149090 1.079615 2.838720 3.303741 3.989264 34 H 4.211336 3.435760 3.764977 2.778444 2.177688 35 H 5.501709 6.310896 6.118954 5.444959 3.885099 36 H 5.860967 5.208502 2.918488 2.196932 2.685164 37 H 9.609190 7.878341 6.487345 5.668140 6.855679 38 H 11.384796 9.782754 8.063934 7.316709 8.441128 39 H 13.546060 12.064815 10.153330 9.425046 10.437799 40 H 12.389402 11.489459 9.157120 8.432595 9.002823 41 H 9.953253 9.035046 6.738597 5.952896 6.553482 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805007 2.398741 1.385396 0.000000 20 C 2.397984 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728791 5.031523 4.312030 3.016896 22 C 4.563521 5.759164 6.183087 5.561980 4.329900 23 C 6.532632 7.765213 8.366760 7.891484 6.708672 24 C 6.645357 7.774578 8.149213 7.504392 6.357115 25 C 7.960382 9.010202 9.269815 8.557442 7.478634 26 C 9.098338 10.193305 10.544485 9.889951 8.792898 27 C 10.329604 11.367394 11.631228 10.928887 9.883253 28 C 10.555017 11.489470 11.587850 10.798032 9.837183 29 C 9.599428 10.461402 10.447346 9.597641 8.688158 30 C 8.265198 9.178129 9.229773 8.404193 7.432386 31 C 11.918701 12.809491 12.848685 12.035673 11.123541 32 H 4.659159 4.741319 4.938094 4.948025 4.800303 33 H 4.002664 5.102841 6.035949 6.007840 5.072522 34 H 1.083585 2.134762 3.403581 3.887139 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942807 2.710085 37 H 7.397394 8.639123 9.318698 8.910535 7.740290 38 H 9.147816 10.312184 10.796623 10.225753 9.084224 39 H 11.221534 12.288308 12.611023 11.944498 10.882664 40 H 10.007787 10.769273 10.618284 9.710081 8.896040 41 H 7.578999 8.414870 8.354996 7.468226 6.546261 42 H 4.047062 4.994046 5.080930 4.178179 2.941278 43 H 4.386285 5.611887 6.095583 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789726 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469205 0.000000 26 C 6.013712 4.724548 3.018583 2.505791 1.402002 27 C 7.213688 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213390 4.260744 2.791761 29 C 6.470848 5.549889 4.968607 3.755172 2.422225 30 C 5.104706 4.165474 3.793285 2.476326 1.402938 31 C 8.789197 7.742402 6.617698 5.690521 4.221561 32 H 6.510742 7.733024 9.800507 9.936063 11.271898 33 H 4.622915 5.257982 6.614567 7.217870 8.666191 34 H 3.902708 4.656426 6.332585 6.672203 8.049574 35 H 6.077919 7.198087 9.343197 9.096568 10.165080 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936777 38 H 6.192567 4.836535 2.714643 2.745043 2.168160 39 H 8.148255 6.872831 5.059928 4.653361 3.406648 40 H 6.957446 6.195827 5.915262 4.625243 3.407895 41 H 4.479322 3.779588 4.067185 2.667055 2.150912 42 H 2.683598 3.844378 6.017548 5.833352 7.025830 43 H 2.807432 3.484398 5.164174 5.366650 6.685877 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408197 13.654361 13.866625 12.866787 11.541264 33 H 9.510057 10.866209 11.430737 10.747979 9.376471 34 H 9.074780 10.360072 10.723334 9.879700 8.525961 35 H 11.443970 12.491055 12.393576 11.229032 10.059264 36 H 6.242344 7.315936 7.307140 6.222109 4.923271 37 H 2.882023 4.213714 5.257453 5.297925 4.309674 38 H 1.084872 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194707 9.349928 9.488593 8.505614 7.222504 43 H 7.651114 8.912229 9.309121 8.541161 7.218686 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851203 4.165214 0.000000 34 H 12.113528 4.939435 3.522839 0.000000 35 H 13.616091 5.502498 6.990101 4.269262 0.000000 36 H 8.624485 6.675667 5.406545 4.531809 5.891790 37 H 6.588697 10.656705 7.236284 7.090057 10.282922 38 H 4.579055 12.411212 9.229413 8.998309 11.725314 39 H 2.671543 14.540992 11.581056 11.185414 13.476748 40 H 2.673430 13.209356 11.385282 10.387352 11.340360 41 H 4.595657 10.793697 8.953730 7.952950 9.163434 42 H 10.812324 4.593898 3.830999 4.508118 6.114607 43 H 10.685878 5.155807 2.775915 4.419638 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592394 2.217536 0.000000 39 H 8.315432 4.660000 2.455866 0.000000 40 H 6.552657 6.323137 4.965330 4.308358 0.000000 41 H 4.121780 4.793389 4.305537 4.963725 2.482534 42 H 2.687682 6.989089 8.339862 10.265483 8.872203 43 H 3.385754 5.985326 7.572212 9.711983 9.104278 41 42 43 41 H 0.000000 42 H 6.522636 0.000000 43 H 6.748186 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400622 0.0577814 0.0549542 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04373 -24.75441 -24.75035 -19.23607 -14.46798 Alpha occ. eigenvalues -- -14.41015 -14.39962 -14.38400 -14.36815 -10.32526 Alpha occ. eigenvalues -- -10.31532 -10.29718 -10.29531 -10.29355 -10.28907 Alpha occ. eigenvalues -- -10.28155 -10.28020 -10.27535 -10.27317 -10.26911 Alpha occ. eigenvalues -- -10.26056 -10.26029 -10.25033 -10.24926 -10.24847 Alpha occ. eigenvalues -- -10.24523 -10.24071 -10.22736 -10.21916 -10.19341 Alpha occ. eigenvalues -- -8.05877 -6.00497 -6.00126 -5.99944 -1.24018 Alpha occ. eigenvalues -- -1.22993 -1.11283 -1.09445 -1.02546 -0.93900 Alpha occ. eigenvalues -- -0.93466 -0.90820 -0.88805 -0.87101 -0.85982 Alpha occ. eigenvalues -- -0.85650 -0.82621 -0.79322 -0.79205 -0.76426 Alpha occ. eigenvalues -- -0.75438 -0.73783 -0.68860 -0.67794 -0.65188 Alpha occ. eigenvalues -- -0.64868 -0.63245 -0.62351 -0.61862 -0.60841 Alpha occ. eigenvalues -- -0.59493 -0.58228 -0.56484 -0.56079 -0.54548 Alpha occ. eigenvalues -- -0.53769 -0.52904 -0.51691 -0.50817 -0.50766 Alpha occ. eigenvalues -- -0.49244 -0.48332 -0.47464 -0.47191 -0.46778 Alpha occ. eigenvalues -- -0.46689 -0.45541 -0.45340 -0.44787 -0.44381 Alpha occ. eigenvalues -- -0.43773 -0.43450 -0.42915 -0.42477 -0.42285 Alpha occ. eigenvalues -- -0.41863 -0.40000 -0.39648 -0.38460 -0.38344 Alpha occ. eigenvalues -- -0.38202 -0.37663 -0.36803 -0.35735 -0.35265 Alpha occ. eigenvalues -- -0.34607 -0.33594 -0.33437 -0.32513 -0.32115 Alpha occ. eigenvalues -- -0.30537 -0.29565 -0.28914 -0.28024 -0.26848 Alpha occ. eigenvalues -- -0.26359 -0.24096 -0.19297 Alpha virt. eigenvalues -- -0.15796 -0.07701 -0.02788 -0.01766 -0.00226 Alpha virt. eigenvalues -- 0.00459 0.00804 0.01330 0.02682 0.03252 Alpha virt. eigenvalues -- 0.05080 0.06615 0.08700 0.09726 0.10375 Alpha virt. eigenvalues -- 0.10880 0.12024 0.12750 0.13758 0.14241 Alpha virt. eigenvalues -- 0.15047 0.15355 0.15766 0.16460 0.16991 Alpha virt. eigenvalues -- 0.17306 0.17607 0.17730 0.18443 0.19228 Alpha virt. eigenvalues -- 0.19821 0.20415 0.20772 0.22025 0.22265 Alpha virt. eigenvalues -- 0.23074 0.23940 0.24790 0.25652 0.26778 Alpha virt. eigenvalues -- 0.27231 0.28633 0.29361 0.30046 0.30402 Alpha virt. eigenvalues -- 0.32266 0.32626 0.34302 0.34833 0.35361 Alpha virt. eigenvalues -- 0.36159 0.37243 0.38365 0.39830 0.40062 Alpha virt. eigenvalues -- 0.41166 0.43171 0.44458 0.45262 0.46535 Alpha virt. eigenvalues -- 0.47483 0.48564 0.49184 0.49684 0.50104 Alpha virt. eigenvalues -- 0.50538 0.51448 0.52341 0.53116 0.53230 Alpha virt. eigenvalues -- 0.53726 0.53990 0.54736 0.54978 0.55659 Alpha virt. eigenvalues -- 0.55998 0.56492 0.57082 0.57748 0.57911 Alpha virt. eigenvalues -- 0.58743 0.59229 0.59406 0.59692 0.60132 Alpha virt. eigenvalues -- 0.61049 0.61390 0.61944 0.62289 0.62594 Alpha virt. eigenvalues -- 0.63900 0.64304 0.65035 0.65420 0.66213 Alpha virt. eigenvalues -- 0.66478 0.66742 0.67021 0.67318 0.68123 Alpha virt. eigenvalues -- 0.70298 0.70414 0.70966 0.71274 0.72348 Alpha virt. eigenvalues -- 0.72472 0.72788 0.73731 0.74957 0.75882 Alpha virt. eigenvalues -- 0.76609 0.76949 0.77386 0.77644 0.78506 Alpha virt. eigenvalues -- 0.78812 0.79097 0.79801 0.80153 0.80746 Alpha virt. eigenvalues -- 0.82187 0.82362 0.83184 0.83571 0.83798 Alpha virt. eigenvalues -- 0.84040 0.84842 0.85796 0.86366 0.86511 Alpha virt. eigenvalues -- 0.86799 0.87679 0.88163 0.88483 0.89037 Alpha virt. eigenvalues -- 0.89954 0.90085 0.90646 0.91614 0.92486 Alpha virt. eigenvalues -- 0.92744 0.93750 0.94400 0.95184 0.96375 Alpha virt. eigenvalues -- 0.97839 0.98627 0.99025 1.00273 1.01442 Alpha virt. eigenvalues -- 1.02078 1.02623 1.04197 1.05479 1.06448 Alpha virt. eigenvalues -- 1.07425 1.09936 1.10597 1.11174 1.12824 Alpha virt. eigenvalues -- 1.13620 1.15299 1.16429 1.16565 1.18165 Alpha virt. eigenvalues -- 1.19383 1.21262 1.21427 1.22570 1.22659 Alpha virt. eigenvalues -- 1.23416 1.24216 1.25074 1.25527 1.27104 Alpha virt. eigenvalues -- 1.27457 1.29461 1.29833 1.30394 1.31410 Alpha virt. eigenvalues -- 1.31743 1.33030 1.34943 1.35221 1.35467 Alpha virt. eigenvalues -- 1.36298 1.36685 1.37214 1.37682 1.38424 Alpha virt. eigenvalues -- 1.39069 1.39960 1.41080 1.41950 1.42800 Alpha virt. eigenvalues -- 1.43675 1.43944 1.45624 1.46682 1.47063 Alpha virt. eigenvalues -- 1.47539 1.48666 1.49684 1.49808 1.50249 Alpha virt. eigenvalues -- 1.51515 1.51909 1.53532 1.53809 1.56565 Alpha virt. eigenvalues -- 1.57912 1.58879 1.61843 1.63168 1.64080 Alpha virt. eigenvalues -- 1.66224 1.66683 1.68417 1.70107 1.71824 Alpha virt. eigenvalues -- 1.72687 1.74424 1.75831 1.76188 1.77149 Alpha virt. eigenvalues -- 1.77832 1.78139 1.79164 1.79741 1.80654 Alpha virt. eigenvalues -- 1.81515 1.82026 1.82997 1.83523 1.84730 Alpha virt. eigenvalues -- 1.85148 1.87262 1.87934 1.88450 1.88683 Alpha virt. eigenvalues -- 1.89573 1.90993 1.91375 1.91824 1.92057 Alpha virt. eigenvalues -- 1.92864 1.92917 1.94939 1.95408 1.95882 Alpha virt. eigenvalues -- 1.96118 1.96823 1.97091 1.98136 1.99439 Alpha virt. eigenvalues -- 2.00107 2.01013 2.02322 2.02796 2.03201 Alpha virt. eigenvalues -- 2.04654 2.05740 2.05784 2.06641 2.07006 Alpha virt. eigenvalues -- 2.08334 2.09294 2.10288 2.10693 2.11060 Alpha virt. eigenvalues -- 2.12501 2.13429 2.14601 2.16124 2.17169 Alpha virt. eigenvalues -- 2.19026 2.20078 2.21892 2.22734 2.24326 Alpha virt. eigenvalues -- 2.24701 2.25586 2.26437 2.27448 2.27806 Alpha virt. eigenvalues -- 2.28524 2.30358 2.30442 2.30816 2.31529 Alpha virt. eigenvalues -- 2.32066 2.32961 2.34487 2.35860 2.37009 Alpha virt. eigenvalues -- 2.37447 2.38851 2.39123 2.39430 2.40222 Alpha virt. eigenvalues -- 2.42166 2.42889 2.43709 2.43909 2.45016 Alpha virt. eigenvalues -- 2.47072 2.47331 2.48145 2.49344 2.49619 Alpha virt. eigenvalues -- 2.50181 2.51042 2.51680 2.52497 2.52826 Alpha virt. eigenvalues -- 2.54555 2.55593 2.57011 2.58326 2.59564 Alpha virt. eigenvalues -- 2.59790 2.60637 2.61426 2.62526 2.63399 Alpha virt. eigenvalues -- 2.63656 2.64037 2.64466 2.65654 2.66309 Alpha virt. eigenvalues -- 2.67331 2.67674 2.69582 2.70618 2.70917 Alpha virt. eigenvalues -- 2.72047 2.74409 2.76405 2.77034 2.78052 Alpha virt. eigenvalues -- 2.80326 2.81932 2.82455 2.82933 2.83170 Alpha virt. eigenvalues -- 2.84849 2.87517 2.88998 2.90685 2.93889 Alpha virt. eigenvalues -- 2.95206 2.96464 2.97553 2.98731 3.04533 Alpha virt. eigenvalues -- 3.04808 3.06874 3.07340 3.09200 3.12883 Alpha virt. eigenvalues -- 3.14676 3.16577 3.18407 3.19145 3.21377 Alpha virt. eigenvalues -- 3.25357 3.26465 3.30438 3.33174 3.36010 Alpha virt. eigenvalues -- 3.38929 3.41376 3.41991 3.44199 3.44791 Alpha virt. eigenvalues -- 3.48714 3.51630 3.52009 3.57521 3.67860 Alpha virt. eigenvalues -- 3.81438 3.83703 3.94952 4.04001 4.04980 Alpha virt. eigenvalues -- 4.06002 4.10481 4.12495 4.13358 4.15487 Alpha virt. eigenvalues -- 4.16211 4.17981 4.18938 4.23355 4.25999 Alpha virt. eigenvalues -- 4.29340 4.33601 4.34712 4.39996 4.42297 Alpha virt. eigenvalues -- 4.42934 4.43863 4.48075 4.53044 4.62817 Alpha virt. eigenvalues -- 4.65926 4.71286 4.79386 4.90762 5.21502 Alpha virt. eigenvalues -- 5.48186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.184004 -0.000000 -0.000003 0.022902 -0.001173 0.000000 2 F -0.000000 9.114059 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.156970 0.000010 0.000001 -0.000000 4 O 0.022902 0.000000 0.000010 8.206139 0.290206 -0.000065 5 H -0.001173 0.000000 0.000001 0.290206 0.372503 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000065 0.000005 6.780177 7 N -0.000000 0.000000 -0.000051 0.000154 0.000003 -0.068497 8 N -0.000026 0.000000 -0.000467 -0.003052 -0.000164 -0.075955 9 N -0.073466 -0.000000 -0.000007 0.000241 0.000003 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000014 -0.000003 0.000002 0.448197 12 C 0.000005 -0.000000 -0.000013 0.002936 -0.000368 0.502667 13 C -0.000126 0.000000 -0.002276 -0.067408 0.008232 0.005791 14 C -0.001872 -0.000020 -0.002671 0.194943 -0.024987 -0.000070 15 C 0.000840 0.004372 -0.062531 -0.036103 -0.005000 -0.000215 16 C -0.000029 -0.041881 0.002023 -0.003696 0.003617 -0.000526 17 C -0.000007 0.271458 0.000148 0.000908 0.000010 -0.000076 18 C 0.000000 -0.042499 0.001834 -0.000006 -0.000028 0.000000 19 C -0.000001 0.004031 -0.038783 -0.000084 0.000010 0.000004 20 C -0.000062 0.000029 0.237612 0.002546 0.000403 0.000029 21 C -0.071883 0.000000 -0.002778 -0.055328 -0.003696 -0.000002 22 C 0.265220 0.000000 0.000904 -0.007314 0.001135 0.000000 23 C 0.315962 0.000000 0.000000 0.000641 -0.000137 0.000000 24 C -0.070413 0.000000 -0.000000 0.000027 -0.000002 -0.000000 25 C 0.001888 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000132 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 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 0.000124 -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 -0.040938 33 H 0.000034 0.000000 0.000000 0.005272 -0.000200 -0.029244 34 H -0.000047 -0.000998 -0.000016 0.008062 0.000625 0.000055 35 H -0.000000 0.000312 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004049 -0.000000 0.019539 0.002606 -0.000021 -0.000000 37 H -0.026907 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000011 -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 0.000079 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000020 -0.000000 0.012180 0.002858 -0.000193 -0.000182 43 H 0.001060 -0.000000 0.000144 -0.001497 -0.000267 0.000082 7 8 9 10 11 12 1 S -0.000000 -0.000026 -0.073466 -0.000000 -0.000000 0.000005 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000051 -0.000467 -0.000007 0.000000 0.000014 -0.000013 4 O 0.000154 -0.003052 0.000241 0.000000 -0.000003 0.002936 5 H 0.000003 -0.000164 0.000003 0.000000 0.000002 -0.000368 6 N -0.068497 -0.075955 -0.000000 0.000000 0.448197 0.502667 7 N 6.799357 0.282127 -0.000000 0.000000 0.466302 -0.104037 8 N 0.282127 6.746847 0.000000 0.000000 -0.115246 0.375514 9 N -0.000000 0.000000 6.937670 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.742653 0.000000 0.000000 11 C 0.466302 -0.115246 0.000000 0.000000 4.718961 -0.124683 12 C -0.104037 0.375514 0.000000 0.000000 -0.124683 4.705265 13 C -0.052534 0.238178 -0.000027 -0.000000 0.009198 -0.043468 14 C 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-0.006939 -0.009938 -0.000165 -0.000157 -0.011115 0.000000 25 C -0.004499 -0.034864 0.002564 0.002727 -0.038767 0.000000 26 C 0.002266 0.374361 -0.026688 0.000446 0.004182 0.000000 27 C 0.000074 -0.028895 0.380263 0.003722 0.000432 -0.000000 28 C 0.000001 0.003264 -0.038285 -0.039092 0.003402 0.000000 29 C 0.000001 0.000495 0.003633 0.380811 -0.031930 -0.000000 30 C -0.000154 0.004065 0.000521 -0.026959 0.378266 -0.000000 31 C 0.000000 -0.000194 -0.005174 -0.005305 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 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 0.000070 0.000358 37 H 0.430010 0.002357 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002357 0.519652 -0.003987 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003987 0.505424 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.506989 -0.003940 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003940 0.508161 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485558 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016773 43 1 S 0.001060 2 F -0.000000 3 F 0.000144 4 O -0.001497 5 H -0.000267 6 N 0.000082 7 N 0.002511 8 N -0.035255 9 N -0.000022 10 N 0.000000 11 C -0.000228 12 C -0.000845 13 C 0.385948 14 C -0.038762 15 C 0.005771 16 C 0.000026 17 C -0.000001 18 C -0.000000 19 C 0.000000 20 C 0.000024 21 C -0.002418 22 C 0.001166 23 C -0.000003 24 C -0.000002 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 0.000986 34 H -0.000009 35 H -0.000000 36 H 0.000070 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016773 43 H 0.497096 Mulliken charges: 1 1 S 0.449714 2 F -0.308860 3 F -0.321773 4 O -0.565894 5 H 0.359481 6 N -0.521237 7 N -0.285957 8 N -0.297251 9 N -0.494956 10 N -0.533038 11 C 0.186566 12 C 0.283535 13 C -0.072203 14 C 0.142122 15 C -0.009488 16 C -0.234202 17 C 0.345609 18 C -0.242247 19 C -0.209456 20 C 0.293945 21 C -0.063882 22 C 0.048605 23 C -0.343155 24 C 0.290375 25 C 0.054897 26 C -0.150778 27 C -0.114166 28 C 0.045760 29 C -0.108377 30 C -0.133500 31 C 0.288004 32 H 0.166145 33 H 0.192741 34 H 0.158695 35 H 0.143454 36 H 0.218041 37 H 0.236189 38 H 0.169559 39 H 0.181469 40 H 0.180348 41 H 0.176392 42 H 0.197585 43 H 0.201192 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.449714 2 F -0.308860 3 F -0.321773 4 O -0.206413 6 N -0.521237 7 N -0.285957 8 N -0.297251 9 N -0.494956 10 N -0.533038 11 C 0.352711 12 C 0.476277 13 C 0.326574 14 C 0.142122 15 C -0.009488 16 C -0.075507 17 C 0.345609 18 C -0.098793 19 C -0.209456 20 C 0.293945 21 C 0.154159 22 C 0.048605 23 C -0.106965 24 C 0.290375 25 C 0.054897 26 C 0.018781 27 C 0.067303 28 C 0.045760 29 C 0.071971 30 C 0.042891 31 C 0.288004 Electronic spatial extent (au): = 101933.3788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4912 Y= -10.9325 Z= 8.5432 Tot= 13.8834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.1303 YY= -340.1853 ZZ= -156.9835 XY= -12.2437 XZ= 42.5790 YZ= -27.9127 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.9694 YY= -114.0856 ZZ= 69.1162 XY= -12.2437 XZ= 42.5790 YZ= -27.9127 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.6951 YYY= -5951.7637 ZZZ= -4920.5447 XYY= -596.4407 XXY= -1401.4306 XXZ= -1138.3382 XZZ= 110.8967 YZZ= -2176.4047 YYZ= -2026.0953 XYZ= 199.2216 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7434.3601 YYYY= -84365.0108 ZZZZ= -108624.2966 XXXY= -8381.2236 XXXZ= -5456.7523 YYYX= -11106.8704 YYYZ= -38186.2796 ZZZX= -573.3743 ZZZY= -50419.5317 XXYY= -12481.4833 XXZZ= -12295.2341 YYZZ= -34987.9017 XXYZ= -8965.1730 YYXZ= -1158.8840 ZZXY= 80.6613 N-N= 2.815111923709D+03 E-N=-9.735087361111D+03 KE= 1.741022057411D+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=acetonitrile)\\gaussian input\\0,1\S,2.1808 173534,5.3375898306,7.7606683311\F,-0.0653294023,7.3980056705,1.234115 9171\F,2.9410647076,10.139647053,4.8570808265\O,2.6658146593,5.9102247 847,5.0752604712\H,1.7177537926,5.7310896127,5.0090706419\N,4.86593359 49,6.1907074152,1.5815328996\N,4.8242222327,8.2094528435,2.6030300288\ N,4.6731274322,7.2149978218,3.5057137635\N,1.8499980624,7.7181078738,8 .7776590516\N,-0.0318760484,9.1463903005,15.99950158\C,4.9392000154,7. 543444614,1.4688442699\C,4.6894804923,6.0234001539,2.8795495455\C,4.37 55557472,7.5056061201,4.8831432486\C,2.8652753914,7.303770874,5.167618 8872\C,2.0333171575,8.0868988631,4.1051126944\C,1.2985307378,7.3797811 ,3.1501964106\C,0.6374538254,8.0898522688,2.1568258317\C,0.6418574821, 9.4872068742,2.1218213709\C,1.4027926001,10.1810081103,3.0486117626\C, 2.0952709871,9.4767273834,3.9977520572\C,2.4996018718,7.8345364027,6.4 960286268\C,2.164472459,7.1095904252,7.6226531698\C,1.7727253838,5.494 1845262,9.3867777543\C,1.6383877084,6.8418033045,9.7650170718\C,1.2824 579532,7.3131188398,11.1102830111\C,1.2032813021,6.4328581939,12.19862 25772\C,0.8643358423,6.9002209405,13.4595227571\C,0.6009437563,8.26450 43027,13.6449104505\C,0.6799518077,9.1547031253,12.5638052545\C,1.0192 316817,8.6768537628,11.3082037974\C,0.2519994703,8.7506675317,14.94345 24159\H,5.0895284623,8.0525804579,0.5265647665\H,4.5706868129,5.088832 3551,3.406844373\H,1.2734299926,6.2967764122,3.125134095\H,0.009661913 6,9.9850677323,1.3855963358\H,2.496896385,8.9124041787,6.6178282378\H, 1.634143204,4.6156863403,10.0035594884\H,1.414560453,5.37595261,12.075 091024\H,0.80560719,6.2174395883,14.3004790395\H,0.4746970398,10.20945 06047,12.7141952424\H,1.0829388356,9.3549523645,10.4641177267\H,4.6653 991939,8.5361708848,5.0752078047\H,4.9397994601,6.8337365479,5.5339943 898\\Version=ES64L-G16RevA.03\HF=-1753.5911748\RMSD=9.745e-10\RMSF=3.5 74e-07\Dipole=0.1932489,-4.3011913,3.3611524\Quadrupole=33.433652,-84. 8198499,51.3861978,-9.102878,31.6564585,-20.7524322\PG=C01 [X(C21H13F2 N5O1S1)]\\@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 10 hours 47 minutes 31.7 seconds. Elapsed time: 0 days 2 hours 43 minutes 27.7 seconds. File lengths (MBytes): RWF= 267 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 3 02:25:58 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-92500.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1808173534,5.3375898306,7.7606683311 F,0,-0.0653294023,7.3980056705,1.2341159171 F,0,2.9410647076,10.139647053,4.8570808265 O,0,2.6658146593,5.9102247847,5.0752604712 H,0,1.7177537926,5.7310896127,5.0090706419 N,0,4.8659335949,6.1907074152,1.5815328996 N,0,4.8242222327,8.2094528435,2.6030300288 N,0,4.6731274322,7.2149978218,3.5057137635 N,0,1.8499980624,7.7181078738,8.7776590516 N,0,-0.0318760484,9.1463903005,15.99950158 C,0,4.9392000154,7.543444614,1.4688442699 C,0,4.6894804923,6.0234001539,2.8795495455 C,0,4.3755557472,7.5056061201,4.8831432486 C,0,2.8652753914,7.303770874,5.1676188872 C,0,2.0333171575,8.0868988631,4.1051126944 C,0,1.2985307378,7.3797811,3.1501964106 C,0,0.6374538254,8.0898522688,2.1568258317 C,0,0.6418574821,9.4872068742,2.1218213709 C,0,1.4027926001,10.1810081103,3.0486117626 C,0,2.0952709871,9.4767273834,3.9977520572 C,0,2.4996018718,7.8345364027,6.4960286268 C,0,2.164472459,7.1095904252,7.6226531698 C,0,1.7727253838,5.4941845262,9.3867777543 C,0,1.6383877084,6.8418033045,9.7650170718 C,0,1.2824579532,7.3131188398,11.1102830111 C,0,1.2032813021,6.4328581939,12.1986225772 C,0,0.8643358423,6.9002209405,13.4595227571 C,0,0.6009437563,8.2645043027,13.6449104505 C,0,0.6799518077,9.1547031253,12.5638052545 C,0,1.0192316817,8.6768537628,11.3082037974 C,0,0.2519994703,8.7506675317,14.9434524159 H,0,5.0895284623,8.0525804579,0.5265647665 H,0,4.5706868129,5.0888323551,3.406844373 H,0,1.2734299926,6.2967764122,3.125134095 H,0,0.0096619136,9.9850677323,1.3855963358 H,0,2.496896385,8.9124041787,6.6178282378 H,0,1.634143204,4.6156863403,10.0035594884 H,0,1.414560453,5.37595261,12.075091024 H,0,0.80560719,6.2174395883,14.3004790395 H,0,0.4746970398,10.2094506047,12.7141952424 H,0,1.0829388356,9.3549523645,10.4641177267 H,0,4.6653991939,8.5361708848,5.0752078047 H,0,4.9397994601,6.8337365479,5.5339943898 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7774 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6838 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3505 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.376 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9671 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4108 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3594 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3206 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3515 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3203 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3462 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4389 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3428 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.337 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1629 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.55 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0876 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0924 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5602 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4765 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3971 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3953 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3885 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0836 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3978 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3854 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0907 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3698 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.381 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0847 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4061 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0823 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4692 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.402 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4029 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3868 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0849 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4018 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0848 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4027 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4298 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3856 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.085 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0846 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8565 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.029 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4009 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2585 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.833 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.9237 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 128.7972 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.0394 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2181 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.241 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5387 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2834 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1879 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5287 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.5424 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7768 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.8351 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.5255 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.2903 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.8708 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.736 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.0754 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.2697 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.2208 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.0768 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 107.4692 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.4633 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.9152 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.3532 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.7224 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.2671 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.9165 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.3308 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7781 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.8459 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.0527 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.1255 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.7748 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.9279 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.3304 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.7205 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.8864 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.2557 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.3121 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.4305 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7764 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.7643 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.3752 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8425 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.3903 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.7627 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.4806 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.2833 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.2325 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5375 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1083 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.3541 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5317 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.816 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.6497 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6146 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3944 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9907 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.3413 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.7945 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.8641 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.5607 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9643 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.475 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.5973 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1386 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2641 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0162 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9979 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4674 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.2178 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0839 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.3703 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.1663 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.8718 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 74.2013 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1917 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6582 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6147 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.3673 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.6695 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.6497 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.295 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.1815 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.8515 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.1314 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.1207 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -6.8623 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.5437 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -20.3437 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -140.0205 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -70.9737 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 168.1389 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.4621 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.734 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.1158 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.6812 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9729 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.1591 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -51.056 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -169.4203 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.6029 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.1819 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -50.1823 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -51.2051 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.4202 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 70.2155 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.871 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.8212 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 110.7291 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.2211 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -128.6747 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.375 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 8.3032 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.2071 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -108.5947 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.895 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 131.9884 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -48.5219 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -175.6642 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 0.769 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.4986 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.9346 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 1.0072 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 178.1158 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.0077 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.1009 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.6936 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.7562 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.139 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.3108 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -177.9109 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.5106 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.5735 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.005 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.0067 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.4532 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.7295 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.3128 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.5638 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 179.9838 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.9341 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.4858 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.3189 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6273 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.9024 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.406 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -172.6571 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 7.1915 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 8.0717 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -172.0797 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.949 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.645 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.2027 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.2033 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.9586 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0574 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1894 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9095 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.082 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8806 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.3367 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.462 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0542 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.959 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.7453 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1595 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0674 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) 179.9913 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9721 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.104 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0555 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9555 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.868 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0321 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 2.180817 5.337590 7.760668 2 9 0 -0.065329 7.398006 1.234116 3 9 0 2.941065 10.139647 4.857081 4 8 0 2.665815 5.910225 5.075260 5 1 0 1.717754 5.731090 5.009071 6 7 0 4.865934 6.190707 1.581533 7 7 0 4.824222 8.209453 2.603030 8 7 0 4.673127 7.214998 3.505714 9 7 0 1.849998 7.718108 8.777659 10 7 0 -0.031876 9.146390 15.999502 11 6 0 4.939200 7.543445 1.468844 12 6 0 4.689480 6.023400 2.879550 13 6 0 4.375556 7.505606 4.883143 14 6 0 2.865275 7.303771 5.167619 15 6 0 2.033317 8.086899 4.105113 16 6 0 1.298531 7.379781 3.150196 17 6 0 0.637454 8.089852 2.156826 18 6 0 0.641857 9.487207 2.121821 19 6 0 1.402793 10.181008 3.048612 20 6 0 2.095271 9.476727 3.997752 21 6 0 2.499602 7.834536 6.496029 22 6 0 2.164472 7.109590 7.622653 23 6 0 1.772725 5.494185 9.386778 24 6 0 1.638388 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203281 6.432858 12.198623 27 6 0 0.864336 6.900221 13.459523 28 6 0 0.600944 8.264504 13.644910 29 6 0 0.679952 9.154703 12.563805 30 6 0 1.019232 8.676854 11.308204 31 6 0 0.251999 8.750668 14.943452 32 1 0 5.089528 8.052580 0.526565 33 1 0 4.570687 5.088832 3.406844 34 1 0 1.273430 6.296776 3.125134 35 1 0 0.009662 9.985068 1.385596 36 1 0 2.496896 8.912404 6.617828 37 1 0 1.634143 4.615686 10.003559 38 1 0 1.414560 5.375953 12.075091 39 1 0 0.805607 6.217440 14.300479 40 1 0 0.474697 10.209451 12.714195 41 1 0 1.082939 9.354952 10.464118 42 1 0 4.665399 8.536171 5.075208 43 1 0 4.939799 6.833737 5.533994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203220 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817900 4.495362 4.577660 0.967104 0.000000 6 N 6.791125 5.088774 5.479823 4.138276 4.676569 7 N 6.468108 5.141993 3.514638 4.007131 4.645585 8 N 5.276448 5.258005 3.657842 2.862728 3.632671 9 N 2.609708 7.789479 4.735527 4.200209 4.262392 10 N 9.342449 14.868577 11.574907 11.708516 11.641093 11 C 7.215367 5.012142 4.713063 4.565296 5.118159 12 C 5.530737 5.215861 4.889895 2.988173 3.667624 13 C 4.218687 5.748777 2.999436 2.346351 3.198230 14 C 3.325396 4.906095 2.853835 1.410775 1.953272 15 C 4.576412 3.622363 2.367116 2.465593 2.542943 16 C 5.119124 2.351980 3.637064 2.781175 2.519791 17 C 6.431172 1.350537 4.098739 4.169207 3.855659 18 C 7.168285 2.377582 3.632310 5.061028 4.858207 19 C 6.802022 3.632200 2.374564 4.893069 4.872820 20 C 5.594579 4.077617 1.375963 3.769149 3.898088 21 C 2.817034 5.870022 2.862617 2.397746 2.691992 22 C 1.777442 6.772637 4.175252 2.859901 2.988417 23 C 1.683833 8.571399 6.592685 4.422655 4.384457 24 C 2.564040 8.717126 6.054798 4.890528 4.884569 25 C 3.991201 9.968070 7.059942 6.348487 6.317997 26 C 4.674465 11.079769 8.405856 7.290709 7.242018 27 C 6.054080 12.270804 9.423836 8.632570 8.573525 28 C 6.759226 12.458835 9.285380 9.123882 9.068803 29 C 6.316097 11.489268 8.091746 8.399321 8.358958 30 C 5.008490 10.212687 6.888410 7.015344 6.988887 31 C 8.183021 13.779561 10.530680 10.548736 10.486097 32 H 8.256151 5.244202 5.265464 5.581640 6.070506 33 H 4.972840 5.616554 5.501780 2.662111 3.334494 34 H 4.819914 2.565333 4.533023 2.427169 2.016592 35 H 8.182574 2.592578 4.546232 6.105171 5.843242 36 H 3.766336 6.151647 2.191721 3.379516 3.649099 37 H 2.418793 9.355888 7.662143 5.198876 5.118206 38 H 4.382107 11.126793 8.781951 7.130828 7.081433 39 H 6.740509 13.148464 10.446131 9.415913 9.348733 40 H 7.154251 11.831656 8.235417 9.035356 8.998325 41 H 4.965197 9.504793 5.958795 6.588735 6.579735 42 H 4.859606 6.199129 2.364750 3.300596 4.069578 43 H 3.848183 6.622588 3.922014 2.496862 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001382 0.000000 10 N 15.511364 14.280231 13.489332 7.598451 0.000000 11 C 1.359399 1.320289 2.080267 7.936778 15.440888 12 C 1.320596 2.207588 1.346200 6.761833 14.289066 13 C 3.587487 2.428089 1.438859 4.646596 12.070255 14 C 4.254592 3.351843 2.457262 3.772910 11.363028 15 C 4.241192 3.171817 2.843957 4.690661 12.118747 16 C 4.074428 3.663093 3.397271 5.664531 13.038234 17 C 4.670948 4.212177 4.344137 6.741208 13.899063 18 C 5.385317 4.399590 4.830034 6.992102 13.898204 19 C 5.483445 3.973884 4.438609 6.252028 13.071123 20 C 4.930782 3.316385 3.464515 5.099060 12.193271 21 C 5.696838 4.549710 3.748336 2.375159 9.921962 22 C 6.681121 5.786241 4.822204 1.342843 8.896296 23 C 8.424662 7.918557 6.779413 2.307126 7.766808 24 C 8.821020 7.957014 6.966190 1.336998 6.853444 25 C 10.241981 9.258556 8.326809 2.434595 5.384498 26 C 11.233711 10.408789 9.392456 3.711213 4.830688 27 C 12.553997 11.630057 10.662284 4.853897 3.507131 28 C 12.962093 11.822108 10.976678 5.054584 2.592737 29 C 12.120974 10.829844 10.087464 4.215177 3.508672 30 C 10.751101 9.511912 8.738812 2.830728 4.830483 31 C 14.366025 13.171339 12.358257 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870569 16.335145 33 H 2.152455 3.232440 2.130927 6.569695 14.007940 34 H 3.911526 4.066823 3.542021 5.856932 13.250414 35 H 6.165950 5.273987 5.823753 7.947864 14.638010 36 H 6.195502 4.693526 4.159619 2.551409 9.719323 37 H 9.157275 8.823809 7.629800 3.342820 7.697676 38 H 11.076577 10.458224 9.350646 4.067967 5.631108 39 H 13.351350 12.527877 11.509987 5.817585 3.488095 40 H 12.624160 11.187226 10.554132 4.857423 3.489979 41 H 10.159912 8.781006 8.117157 2.472202 5.650379 42 H 4.212740 2.498726 2.051553 4.722696 11.907013 43 H 4.005109 3.239831 2.080960 4.566218 11.814938 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460717 2.511946 0.000000 14 C 4.247298 3.194109 1.550036 0.000000 15 C 3.960986 3.579837 2.535609 1.560245 0.000000 16 C 4.013503 3.662180 3.533698 2.555476 1.397065 17 C 4.390547 4.605592 4.663428 3.827008 2.396720 18 C 4.761485 5.381019 5.048974 4.357506 2.798297 19 C 4.685999 5.302509 4.400068 3.861029 2.428796 20 C 4.268593 4.461588 3.141486 2.585195 1.395345 21 C 5.595441 4.599424 2.495756 1.476517 2.448997 22 C 6.764370 5.482017 3.542687 2.560473 3.653139 23 C 8.770388 7.150633 5.577030 4.719065 5.889487 24 C 8.956235 7.575527 5.636082 4.780663 5.808679 25 C 10.314172 9.000897 6.955687 6.149850 7.087661 26 C 11.415719 9.958231 8.045517 7.277069 8.302392 27 C 12.680482 11.284342 9.287058 8.539454 9.501564 28 C 12.945925 11.731653 9.570381 8.826929 9.648367 29 C 11.993144 10.939204 8.681565 7.931277 8.632571 30 C 10.651937 9.568373 7.342897 6.557440 7.298009 31 C 14.317552 13.140281 10.943661 10.222018 11.003785 32 H 1.081531 3.132754 4.448451 5.200712 4.706125 33 H 3.149090 1.079615 2.838720 3.303741 3.989264 34 H 4.211336 3.435760 3.764977 2.778444 2.177688 35 H 5.501709 6.310896 6.118954 5.444959 3.885099 36 H 5.860967 5.208502 2.918488 2.196932 2.685164 37 H 9.609190 7.878341 6.487345 5.668140 6.855679 38 H 11.384796 9.782754 8.063934 7.316709 8.441128 39 H 13.546060 12.064815 10.153330 9.425046 10.437799 40 H 12.389402 11.489459 9.157120 8.432595 9.002823 41 H 9.953253 9.035046 6.738597 5.952896 6.553482 42 H 3.750511 3.336991 1.087640 2.183528 2.840913 43 H 4.126637 2.786644 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388528 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805007 2.398741 1.385396 0.000000 20 C 2.397984 2.727208 2.373107 1.369819 0.000000 21 C 3.583848 4.728791 5.031523 4.312030 3.016896 22 C 4.563521 5.759164 6.183087 5.561980 4.329900 23 C 6.532632 7.765213 8.366760 7.891484 6.708672 24 C 6.645357 7.774578 8.149213 7.504392 6.357115 25 C 7.960382 9.010202 9.269815 8.557442 7.478634 26 C 9.098338 10.193305 10.544485 9.889951 8.792898 27 C 10.329604 11.367394 11.631228 10.928887 9.883253 28 C 10.555017 11.489470 11.587850 10.798032 9.837183 29 C 9.599428 10.461402 10.447346 9.597641 8.688158 30 C 8.265198 9.178129 9.229773 8.404193 7.432386 31 C 11.918701 12.809491 12.848685 12.035673 11.123541 32 H 4.659159 4.741319 4.938094 4.948025 4.800303 33 H 4.002664 5.102841 6.035949 6.007840 5.072522 34 H 1.083585 2.134762 3.403581 3.887139 3.398378 35 H 3.400370 2.140271 1.090671 2.178262 3.381055 36 H 3.976114 4.902516 4.897514 3.942807 2.710085 37 H 7.397394 8.639123 9.318698 8.910535 7.740290 38 H 9.147816 10.312184 10.796623 10.225753 9.084224 39 H 11.221534 12.288308 12.611023 11.944498 10.882664 40 H 10.007787 10.769273 10.618284 9.710081 8.896040 41 H 7.578999 8.414870 8.354996 7.468226 6.546261 42 H 4.047062 4.994046 5.080930 4.178179 2.941278 43 H 4.386285 5.611887 6.095583 5.467337 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789726 2.423868 0.000000 24 C 3.523279 2.222206 1.406125 0.000000 25 C 4.800485 3.603184 2.553303 1.469205 0.000000 26 C 6.013712 4.724548 3.018583 2.505791 1.402002 27 C 7.213688 5.983581 4.403335 3.775174 2.421619 28 C 7.409203 6.328193 5.213390 4.260744 2.791761 29 C 6.470848 5.549889 4.968607 3.755172 2.422225 30 C 5.104706 4.165474 3.793285 2.476326 1.402938 31 C 8.789197 7.742402 6.617698 5.690521 4.221561 32 H 6.510742 7.733024 9.800507 9.936063 11.271898 33 H 4.622915 5.257982 6.614567 7.217870 8.666191 34 H 3.902708 4.656426 6.332585 6.672203 8.049574 35 H 6.077919 7.198087 9.343197 9.096568 10.165080 36 H 1.084731 2.090530 4.458221 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936777 38 H 6.192567 4.836535 2.714643 2.745043 2.168160 39 H 8.148255 6.872831 5.059928 4.653361 3.406648 40 H 6.957446 6.195827 5.915262 4.625243 3.407895 41 H 4.479322 3.779588 4.067185 2.667055 2.150912 42 H 2.683598 3.844378 6.017548 5.833352 7.025830 43 H 2.807432 3.484398 5.164174 5.366650 6.685877 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410288 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421205 2.794385 2.409397 1.385636 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408197 13.654361 13.866625 12.866787 11.541264 33 H 9.510057 10.866209 11.430737 10.747979 9.376471 34 H 9.074780 10.360072 10.723334 9.879700 8.525961 35 H 11.443970 12.491055 12.393576 11.229032 10.059264 36 H 6.242344 7.315936 7.307140 6.222109 4.923271 37 H 2.882023 4.213714 5.257453 5.297925 4.309674 38 H 1.084872 2.131383 3.386744 3.880393 3.411796 39 H 2.149965 1.084826 2.159197 3.414578 3.879184 40 H 3.880631 3.414430 2.159858 1.085006 2.149926 41 H 3.400239 3.878910 3.396887 2.147367 1.084600 42 H 8.194707 9.349928 9.488593 8.505614 7.222504 43 H 7.651114 8.912229 9.309121 8.541161 7.218686 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851203 4.165214 0.000000 34 H 12.113528 4.939435 3.522839 0.000000 35 H 13.616091 5.502498 6.990101 4.269262 0.000000 36 H 8.624485 6.675667 5.406545 4.531809 5.891790 37 H 6.588697 10.656705 7.236284 7.090057 10.282922 38 H 4.579055 12.411212 9.229413 8.998309 11.725314 39 H 2.671543 14.540992 11.581056 11.185414 13.476748 40 H 2.673430 13.209356 11.385282 10.387352 11.340360 41 H 4.595657 10.793697 8.953730 7.952950 9.163434 42 H 10.812324 4.593898 3.830999 4.508118 6.114607 43 H 10.685878 5.155807 2.775915 4.419638 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592394 2.217536 0.000000 39 H 8.315432 4.660000 2.455866 0.000000 40 H 6.552657 6.323137 4.965330 4.308358 0.000000 41 H 4.121780 4.793389 4.305537 4.963725 2.482534 42 H 2.687682 6.989089 8.339862 10.265483 8.872203 43 H 3.385754 5.985326 7.572212 9.711983 9.104278 41 42 43 41 H 0.000000 42 H 6.522636 0.000000 43 H 6.748186 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400622 0.0577814 0.0549542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1566888699 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1119237094 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-92500.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3202 1003. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3230 1124. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59117475 A.U. after 1 cycles NFock= 1 Conv=0.11D-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 smallest alpha delta epsilon is 0.35011113D-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= 35.6880, EpsInf= 1.8069) 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= 35.6880, EpsInf= 1.8069) 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= 2.23D+03 2.53D+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= 4.10D+02 4.38D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.47D+00 2.31D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.51D-02 1.39D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.72D-05 8.48D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.14D-07 2.51D-05. 53 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.62D-10 8.64D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.95D-13 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 828 with 132 vectors. Isotropic polarizability for W= 0.000000 651.88 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 -- -89.04373 -24.75441 -24.75035 -19.23607 -14.46798 Alpha occ. eigenvalues -- -14.41015 -14.39962 -14.38400 -14.36815 -10.32526 Alpha occ. eigenvalues -- -10.31532 -10.29718 -10.29531 -10.29355 -10.28907 Alpha occ. eigenvalues -- -10.28155 -10.28020 -10.27535 -10.27317 -10.26911 Alpha occ. eigenvalues -- -10.26056 -10.26029 -10.25033 -10.24926 -10.24847 Alpha occ. eigenvalues -- -10.24523 -10.24071 -10.22736 -10.21916 -10.19341 Alpha occ. eigenvalues -- -8.05877 -6.00497 -6.00126 -5.99944 -1.24018 Alpha occ. eigenvalues -- -1.22993 -1.11283 -1.09445 -1.02546 -0.93900 Alpha occ. eigenvalues -- -0.93466 -0.90820 -0.88805 -0.87101 -0.85982 Alpha occ. eigenvalues -- -0.85650 -0.82621 -0.79322 -0.79205 -0.76426 Alpha occ. eigenvalues -- -0.75438 -0.73783 -0.68860 -0.67794 -0.65188 Alpha occ. eigenvalues -- -0.64868 -0.63245 -0.62351 -0.61862 -0.60841 Alpha occ. eigenvalues -- -0.59493 -0.58228 -0.56484 -0.56079 -0.54548 Alpha occ. eigenvalues -- -0.53769 -0.52904 -0.51691 -0.50817 -0.50766 Alpha occ. eigenvalues -- -0.49244 -0.48332 -0.47464 -0.47191 -0.46778 Alpha occ. eigenvalues -- -0.46689 -0.45541 -0.45340 -0.44787 -0.44381 Alpha occ. eigenvalues -- -0.43773 -0.43450 -0.42915 -0.42477 -0.42285 Alpha occ. eigenvalues -- -0.41863 -0.40000 -0.39648 -0.38460 -0.38344 Alpha occ. eigenvalues -- -0.38202 -0.37663 -0.36803 -0.35735 -0.35265 Alpha occ. eigenvalues -- -0.34607 -0.33594 -0.33437 -0.32513 -0.32115 Alpha occ. eigenvalues -- -0.30537 -0.29565 -0.28914 -0.28024 -0.26848 Alpha occ. eigenvalues -- -0.26359 -0.24096 -0.19297 Alpha virt. eigenvalues -- -0.15796 -0.07701 -0.02788 -0.01766 -0.00226 Alpha virt. eigenvalues -- 0.00459 0.00804 0.01330 0.02682 0.03252 Alpha virt. eigenvalues -- 0.05080 0.06615 0.08700 0.09726 0.10375 Alpha virt. eigenvalues -- 0.10880 0.12024 0.12750 0.13758 0.14241 Alpha virt. eigenvalues -- 0.15047 0.15355 0.15766 0.16460 0.16991 Alpha virt. eigenvalues -- 0.17306 0.17607 0.17730 0.18443 0.19228 Alpha virt. eigenvalues -- 0.19821 0.20415 0.20772 0.22025 0.22265 Alpha virt. eigenvalues -- 0.23074 0.23940 0.24790 0.25652 0.26778 Alpha virt. eigenvalues -- 0.27231 0.28633 0.29361 0.30046 0.30402 Alpha virt. eigenvalues -- 0.32266 0.32626 0.34302 0.34833 0.35361 Alpha virt. eigenvalues -- 0.36159 0.37243 0.38365 0.39830 0.40062 Alpha virt. eigenvalues -- 0.41166 0.43171 0.44458 0.45262 0.46535 Alpha virt. eigenvalues -- 0.47483 0.48564 0.49184 0.49684 0.50104 Alpha virt. eigenvalues -- 0.50538 0.51448 0.52341 0.53116 0.53230 Alpha virt. eigenvalues -- 0.53726 0.53990 0.54736 0.54978 0.55659 Alpha virt. eigenvalues -- 0.55998 0.56492 0.57082 0.57748 0.57911 Alpha virt. eigenvalues -- 0.58743 0.59229 0.59406 0.59692 0.60132 Alpha virt. eigenvalues -- 0.61049 0.61390 0.61944 0.62289 0.62594 Alpha virt. eigenvalues -- 0.63900 0.64304 0.65035 0.65420 0.66213 Alpha virt. eigenvalues -- 0.66478 0.66742 0.67021 0.67318 0.68123 Alpha virt. eigenvalues -- 0.70298 0.70414 0.70966 0.71274 0.72348 Alpha virt. eigenvalues -- 0.72472 0.72788 0.73731 0.74957 0.75882 Alpha virt. eigenvalues -- 0.76609 0.76949 0.77386 0.77644 0.78506 Alpha virt. eigenvalues -- 0.78812 0.79097 0.79801 0.80153 0.80746 Alpha virt. eigenvalues -- 0.82187 0.82362 0.83184 0.83571 0.83798 Alpha virt. eigenvalues -- 0.84040 0.84842 0.85796 0.86366 0.86511 Alpha virt. eigenvalues -- 0.86799 0.87679 0.88163 0.88483 0.89037 Alpha virt. eigenvalues -- 0.89954 0.90085 0.90646 0.91614 0.92486 Alpha virt. eigenvalues -- 0.92744 0.93750 0.94400 0.95184 0.96375 Alpha virt. eigenvalues -- 0.97839 0.98627 0.99025 1.00273 1.01442 Alpha virt. eigenvalues -- 1.02078 1.02623 1.04197 1.05479 1.06448 Alpha virt. eigenvalues -- 1.07425 1.09936 1.10597 1.11174 1.12824 Alpha virt. eigenvalues -- 1.13620 1.15299 1.16429 1.16565 1.18165 Alpha virt. eigenvalues -- 1.19383 1.21262 1.21427 1.22570 1.22659 Alpha virt. eigenvalues -- 1.23416 1.24216 1.25074 1.25527 1.27104 Alpha virt. eigenvalues -- 1.27457 1.29461 1.29833 1.30394 1.31410 Alpha virt. eigenvalues -- 1.31743 1.33030 1.34943 1.35221 1.35467 Alpha virt. eigenvalues -- 1.36298 1.36685 1.37214 1.37682 1.38424 Alpha virt. eigenvalues -- 1.39069 1.39960 1.41080 1.41950 1.42800 Alpha virt. eigenvalues -- 1.43675 1.43944 1.45624 1.46682 1.47063 Alpha virt. eigenvalues -- 1.47539 1.48666 1.49684 1.49808 1.50249 Alpha virt. eigenvalues -- 1.51515 1.51909 1.53532 1.53809 1.56565 Alpha virt. eigenvalues -- 1.57912 1.58879 1.61843 1.63168 1.64080 Alpha virt. eigenvalues -- 1.66224 1.66683 1.68417 1.70107 1.71824 Alpha virt. eigenvalues -- 1.72687 1.74424 1.75831 1.76188 1.77149 Alpha virt. eigenvalues -- 1.77832 1.78139 1.79164 1.79741 1.80654 Alpha virt. eigenvalues -- 1.81515 1.82026 1.82997 1.83523 1.84730 Alpha virt. eigenvalues -- 1.85148 1.87262 1.87934 1.88450 1.88683 Alpha virt. eigenvalues -- 1.89573 1.90993 1.91375 1.91824 1.92057 Alpha virt. eigenvalues -- 1.92864 1.92917 1.94939 1.95408 1.95882 Alpha virt. eigenvalues -- 1.96118 1.96823 1.97091 1.98136 1.99439 Alpha virt. eigenvalues -- 2.00107 2.01013 2.02322 2.02796 2.03201 Alpha virt. eigenvalues -- 2.04654 2.05740 2.05784 2.06641 2.07006 Alpha virt. eigenvalues -- 2.08334 2.09294 2.10288 2.10693 2.11060 Alpha virt. eigenvalues -- 2.12501 2.13429 2.14601 2.16124 2.17169 Alpha virt. eigenvalues -- 2.19026 2.20078 2.21892 2.22734 2.24326 Alpha virt. eigenvalues -- 2.24701 2.25586 2.26437 2.27448 2.27806 Alpha virt. eigenvalues -- 2.28524 2.30358 2.30442 2.30816 2.31529 Alpha virt. eigenvalues -- 2.32066 2.32961 2.34487 2.35860 2.37009 Alpha virt. eigenvalues -- 2.37447 2.38851 2.39123 2.39430 2.40222 Alpha virt. eigenvalues -- 2.42166 2.42889 2.43709 2.43909 2.45016 Alpha virt. eigenvalues -- 2.47072 2.47331 2.48145 2.49344 2.49619 Alpha virt. eigenvalues -- 2.50181 2.51042 2.51680 2.52497 2.52826 Alpha virt. eigenvalues -- 2.54555 2.55593 2.57011 2.58326 2.59564 Alpha virt. eigenvalues -- 2.59790 2.60637 2.61426 2.62526 2.63399 Alpha virt. eigenvalues -- 2.63656 2.64037 2.64466 2.65654 2.66309 Alpha virt. eigenvalues -- 2.67331 2.67674 2.69582 2.70618 2.70917 Alpha virt. eigenvalues -- 2.72047 2.74409 2.76405 2.77034 2.78052 Alpha virt. eigenvalues -- 2.80326 2.81932 2.82455 2.82933 2.83170 Alpha virt. eigenvalues -- 2.84849 2.87517 2.88998 2.90685 2.93889 Alpha virt. eigenvalues -- 2.95206 2.96464 2.97553 2.98731 3.04533 Alpha virt. eigenvalues -- 3.04808 3.06874 3.07340 3.09200 3.12883 Alpha virt. eigenvalues -- 3.14676 3.16577 3.18407 3.19145 3.21377 Alpha virt. eigenvalues -- 3.25357 3.26465 3.30438 3.33174 3.36010 Alpha virt. eigenvalues -- 3.38929 3.41376 3.41991 3.44199 3.44791 Alpha virt. eigenvalues -- 3.48714 3.51630 3.52009 3.57521 3.67860 Alpha virt. eigenvalues -- 3.81438 3.83703 3.94952 4.04001 4.04980 Alpha virt. eigenvalues -- 4.06002 4.10481 4.12495 4.13358 4.15487 Alpha virt. eigenvalues -- 4.16211 4.17981 4.18938 4.23355 4.25999 Alpha virt. eigenvalues -- 4.29340 4.33601 4.34712 4.39996 4.42297 Alpha virt. eigenvalues -- 4.42934 4.43863 4.48075 4.53044 4.62817 Alpha virt. eigenvalues -- 4.65926 4.71286 4.79386 4.90762 5.21502 Alpha virt. eigenvalues -- 5.48186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.184004 -0.000000 -0.000003 0.022902 -0.001173 0.000000 2 F -0.000000 9.114059 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.156970 0.000010 0.000001 -0.000000 4 O 0.022902 0.000000 0.000010 8.206139 0.290206 -0.000065 5 H -0.001173 0.000000 0.000001 0.290206 0.372502 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000065 0.000005 6.780177 7 N -0.000000 0.000000 -0.000051 0.000154 0.000003 -0.068497 8 N -0.000026 0.000000 -0.000467 -0.003052 -0.000164 -0.075955 9 N -0.073466 -0.000000 -0.000007 0.000241 0.000003 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000014 -0.000003 0.000002 0.448197 12 C 0.000005 -0.000000 -0.000013 0.002936 -0.000368 0.502667 13 C -0.000126 0.000000 -0.002276 -0.067408 0.008232 0.005791 14 C -0.001872 -0.000020 -0.002671 0.194943 -0.024987 -0.000070 15 C 0.000840 0.004372 -0.062531 -0.036103 -0.005000 -0.000215 16 C -0.000029 -0.041881 0.002023 -0.003696 0.003617 -0.000526 17 C -0.000007 0.271458 0.000148 0.000908 0.000010 -0.000076 18 C 0.000000 -0.042499 0.001834 -0.000006 -0.000028 0.000000 19 C -0.000001 0.004031 -0.038783 -0.000084 0.000010 0.000004 20 C -0.000062 0.000029 0.237612 0.002546 0.000403 0.000029 21 C -0.071883 0.000000 -0.002778 -0.055328 -0.003696 -0.000002 22 C 0.265220 0.000000 0.000904 -0.007314 0.001135 0.000000 23 C 0.315962 0.000000 0.000000 0.000641 -0.000137 0.000000 24 C -0.070413 0.000000 -0.000000 0.000027 -0.000002 -0.000000 25 C 0.001888 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000132 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 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 0.000124 -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 -0.040938 33 H 0.000034 0.000000 0.000000 0.005272 -0.000200 -0.029244 34 H -0.000047 -0.000998 -0.000016 0.008062 0.000625 0.000055 35 H -0.000000 0.000312 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004049 -0.000000 0.019539 0.002606 -0.000021 -0.000000 37 H -0.026907 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000011 -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 0.000079 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000020 -0.000000 0.012180 0.002858 -0.000193 -0.000182 43 H 0.001060 -0.000000 0.000144 -0.001497 -0.000267 0.000082 7 8 9 10 11 12 1 S -0.000000 -0.000026 -0.073466 -0.000000 -0.000000 0.000005 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000051 -0.000467 -0.000007 0.000000 0.000014 -0.000013 4 O 0.000154 -0.003052 0.000241 0.000000 -0.000003 0.002936 5 H 0.000003 -0.000164 0.000003 0.000000 0.000002 -0.000368 6 N -0.068497 -0.075955 -0.000000 0.000000 0.448197 0.502667 7 N 6.799357 0.282127 -0.000000 0.000000 0.466302 -0.104037 8 N 0.282127 6.746847 0.000000 0.000000 -0.115246 0.375514 9 N -0.000000 0.000000 6.937670 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.742653 0.000000 0.000000 11 C 0.466302 -0.115246 0.000000 0.000000 4.718961 -0.124683 12 C -0.104037 0.375514 0.000000 0.000000 -0.124683 4.705265 13 C -0.052534 0.238178 -0.000027 -0.000000 0.009198 -0.043468 14 C -0.002158 -0.044215 0.002758 -0.000000 -0.000096 -0.002027 15 C -0.000103 -0.012144 -0.000081 -0.000000 0.000573 -0.000021 16 C -0.001112 0.004207 -0.000000 0.000000 0.000591 0.003333 17 C 0.000181 -0.000239 -0.000000 0.000000 0.000454 -0.000016 18 C -0.000147 0.000060 0.000000 0.000000 0.000019 0.000003 19 C 0.000108 -0.000284 -0.000001 0.000000 0.000000 -0.000034 20 C 0.004089 -0.002673 -0.000018 0.000000 0.000029 -0.000034 21 C -0.000130 0.004888 -0.046203 0.000000 -0.000006 0.000349 22 C -0.000001 -0.000005 0.368004 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.108563 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.464576 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064563 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004962 -0.000094 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000126 -0.000098 0.000000 0.000000 28 C 0.000000 -0.000000 -0.000003 -0.099643 0.000000 0.000000 29 C -0.000000 0.000000 0.000609 -0.000063 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009941 -0.000092 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.889315 0.000000 0.000000 32 H -0.047541 0.005353 -0.000000 0.000000 0.404076 0.005951 33 H 0.003062 -0.040894 -0.000000 0.000000 0.005378 0.390935 34 H -0.000054 0.000071 0.000000 0.000000 -0.000029 0.001079 35 H -0.000001 -0.000000 -0.000000 0.000000 0.000001 -0.000000 36 H -0.000010 0.000043 0.000689 -0.000000 -0.000000 -0.000006 37 H 0.000000 -0.000000 0.003615 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000022 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000529 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000519 -0.000000 0.000000 41 H -0.000000 0.000000 0.014827 -0.000000 0.000000 0.000000 42 H 0.004441 -0.029417 0.000002 0.000000 -0.000067 0.003983 43 H 0.002511 -0.035255 -0.000022 0.000000 -0.000228 -0.000845 13 14 15 16 17 18 1 S -0.000126 -0.001872 0.000840 -0.000029 -0.000007 0.000000 2 F 0.000000 -0.000020 0.004372 -0.041881 0.271458 -0.042499 3 F -0.002276 -0.002671 -0.062531 0.002023 0.000148 0.001834 4 O -0.067408 0.194943 -0.036103 -0.003696 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0.001110 0.005077 -0.040752 0.246821 -0.041158 0.004740 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 -0.000004 37 H -0.004499 0.002266 0.000074 0.000001 0.000001 -0.000154 38 H -0.034864 0.374361 -0.028895 0.003264 0.000495 0.004065 39 H 0.002564 -0.026688 0.380263 -0.038285 0.003633 0.000521 40 H 0.002727 0.000446 0.003722 -0.039092 0.380811 -0.026959 41 H -0.038767 0.004182 0.000432 0.003402 -0.031930 0.378266 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 0.000034 -0.000047 -0.000000 0.004049 2 F 0.000000 -0.000000 0.000000 -0.000998 0.000312 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.019539 4 O 0.000000 0.000000 0.005272 0.008062 -0.000000 0.002606 5 H 0.000000 0.000000 -0.000200 0.000625 -0.000000 -0.000021 6 N 0.000000 -0.040938 -0.029244 0.000055 0.000000 -0.000000 7 N 0.000000 -0.047541 0.003062 -0.000054 -0.000001 -0.000010 8 N 0.000000 0.005353 -0.040894 0.000071 -0.000000 0.000043 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000689 10 N 0.889315 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404076 0.005378 -0.000029 0.000001 -0.000000 12 C 0.000000 0.005951 0.390935 0.001079 -0.000000 -0.000006 13 C 0.000000 -0.000133 0.001879 -0.000737 0.000001 -0.001290 14 C 0.000000 0.000002 -0.000445 -0.009517 0.000013 -0.023105 15 C -0.000000 0.000002 0.000150 -0.043459 0.000566 -0.008531 16 C -0.000000 0.000006 0.000074 0.360783 0.005385 -0.000204 17 C -0.000000 0.000007 -0.000000 -0.017191 -0.046251 0.000005 18 C -0.000000 0.000006 0.000000 0.006034 0.365865 -0.000015 19 C 0.000000 0.000002 0.000000 -0.000120 -0.031489 0.000162 20 C 0.000000 0.000001 -0.000009 0.003354 0.002947 -0.000082 21 C -0.000000 -0.000000 0.000047 0.000541 0.000002 0.347882 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.026120 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C -0.000003 0.000000 -0.000000 -0.000000 0.000000 0.000441 25 C 0.001110 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005077 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040752 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246821 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041158 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 C 0.004740 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.657694 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.507178 -0.000103 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000103 0.470320 0.000105 0.000000 -0.000001 34 H -0.000000 0.000000 0.000105 0.532952 -0.000143 -0.000022 35 H 0.000000 0.000000 0.000000 -0.000143 0.559351 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000022 0.000000 0.465415 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000194 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005174 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005305 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000070 42 H 0.000000 -0.000019 -0.000086 -0.000002 -0.000000 0.000358 43 H 0.000000 0.000005 0.000986 -0.000009 -0.000000 0.000070 37 38 39 40 41 42 1 S -0.026907 0.000011 -0.000000 -0.000000 0.000079 -0.000020 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 0.012180 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002858 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000193 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000182 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004441 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029417 9 N 0.003615 0.000022 0.000001 -0.000003 0.014827 0.000002 10 N 0.000000 -0.000000 0.000529 0.000519 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000067 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003983 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.374959 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029100 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006407 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000033 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 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000094 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001097 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000031 -0.001084 22 C 0.002588 -0.000001 -0.000000 0.000000 -0.000278 0.000199 23 C 0.361484 0.004202 0.000005 0.000001 0.000543 0.000000 24 C -0.006939 -0.009938 -0.000165 -0.000157 -0.011115 0.000000 25 C -0.004499 -0.034864 0.002564 0.002727 -0.038767 0.000000 26 C 0.002266 0.374361 -0.026688 0.000446 0.004182 0.000000 27 C 0.000074 -0.028895 0.380263 0.003722 0.000432 -0.000000 28 C 0.000001 0.003264 -0.038285 -0.039092 0.003402 0.000000 29 C 0.000001 0.000495 0.003633 0.380811 -0.031930 -0.000000 30 C -0.000154 0.004065 0.000521 -0.026959 0.378266 -0.000000 31 C 0.000000 -0.000194 -0.005174 -0.005305 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 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 0.000070 0.000358 37 H 0.430010 0.002357 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002357 0.519652 -0.003987 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003987 0.505424 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.506989 -0.003940 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003940 0.508161 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485558 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016773 43 1 S 0.001060 2 F -0.000000 3 F 0.000144 4 O -0.001497 5 H -0.000267 6 N 0.000082 7 N 0.002511 8 N -0.035255 9 N -0.000022 10 N 0.000000 11 C -0.000228 12 C -0.000845 13 C 0.385948 14 C -0.038762 15 C 0.005771 16 C 0.000026 17 C -0.000001 18 C -0.000000 19 C 0.000000 20 C 0.000024 21 C -0.002418 22 C 0.001166 23 C -0.000003 24 C -0.000002 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 0.000986 34 H -0.000009 35 H -0.000000 36 H 0.000070 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016773 43 H 0.497096 Mulliken charges: 1 1 S 0.449714 2 F -0.308860 3 F -0.321773 4 O -0.565894 5 H 0.359481 6 N -0.521237 7 N -0.285957 8 N -0.297251 9 N -0.494956 10 N -0.533038 11 C 0.186566 12 C 0.283535 13 C -0.072203 14 C 0.142122 15 C -0.009488 16 C -0.234202 17 C 0.345609 18 C -0.242246 19 C -0.209456 20 C 0.293944 21 C -0.063883 22 C 0.048605 23 C -0.343155 24 C 0.290374 25 C 0.054896 26 C -0.150778 27 C -0.114166 28 C 0.045760 29 C -0.108377 30 C -0.133500 31 C 0.288004 32 H 0.166145 33 H 0.192741 34 H 0.158695 35 H 0.143453 36 H 0.218041 37 H 0.236189 38 H 0.169559 39 H 0.181469 40 H 0.180348 41 H 0.176392 42 H 0.197585 43 H 0.201192 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.449714 2 F -0.308860 3 F -0.321773 4 O -0.206414 6 N -0.521237 7 N -0.285957 8 N -0.297251 9 N -0.494956 10 N -0.533038 11 C 0.352711 12 C 0.476277 13 C 0.326574 14 C 0.142122 15 C -0.009488 16 C -0.075507 17 C 0.345609 18 C -0.098793 19 C -0.209456 20 C 0.293944 21 C 0.154159 22 C 0.048605 23 C -0.106965 24 C 0.290374 25 C 0.054896 26 C 0.018781 27 C 0.067303 28 C 0.045760 29 C 0.071971 30 C 0.042891 31 C 0.288004 APT charges: 1 1 S 0.559748 2 F -0.837604 3 F -0.338623 4 O -0.533266 5 H 0.247888 6 N -0.629937 7 N -0.315331 8 N -0.407408 9 N 0.152809 10 N -0.626151 11 C 0.307229 12 C 0.427443 13 C 0.570086 14 C -0.059899 15 C 0.501972 16 C -0.295716 17 C 0.790348 18 C 0.716422 19 C -1.051302 20 C 0.061120 21 C 0.761681 22 C -0.196894 23 C -0.757362 24 C -0.218337 25 C 0.192060 26 C -0.186208 27 C 0.057579 28 C -0.110283 29 C -0.007962 30 C -0.223299 31 C 0.529850 32 H 0.075372 33 H 0.129120 34 H 0.127092 35 H -0.090937 36 H 0.084524 37 H 0.188137 38 H 0.099829 39 H 0.060966 40 H 0.065580 41 H 0.114756 42 H 0.068190 43 H -0.003280 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.559748 2 F -0.837604 3 F -0.338623 4 O -0.285379 6 N -0.629937 7 N -0.315331 8 N -0.407408 9 N 0.152809 10 N -0.626151 11 C 0.382601 12 C 0.556563 13 C 0.634995 14 C -0.059899 15 C 0.501972 16 C -0.168624 17 C 0.790348 18 C 0.625485 19 C -1.051302 20 C 0.061120 21 C 0.846205 22 C -0.196894 23 C -0.569225 24 C -0.218337 25 C 0.192060 26 C -0.086379 27 C 0.118545 28 C -0.110283 29 C 0.057618 30 C -0.108543 31 C 0.529850 Electronic spatial extent (au): = 101933.3788 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4912 Y= -10.9325 Z= 8.5432 Tot= 13.8834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.1303 YY= -340.1851 ZZ= -156.9836 XY= -12.2437 XZ= 42.5790 YZ= -27.9128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.9694 YY= -114.0854 ZZ= 69.1160 XY= -12.2437 XZ= 42.5790 YZ= -27.9128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.6951 YYY= -5951.7619 ZZZ= -4920.5464 XYY= -596.4407 XXY= -1401.4307 XXZ= -1138.3384 XZZ= 110.8964 YZZ= -2176.4059 YYZ= -2026.0957 XYZ= 199.2214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7434.3604 YYYY= -84364.9894 ZZZZ= -108624.3167 XXXY= -8381.2241 XXXZ= -5456.7526 YYYX= -11106.8700 YYYZ= -38186.2806 ZZZX= -573.3765 ZZZY= -50419.5451 XXYY= -12481.4841 XXZZ= -12295.2350 YYZZ= -34987.9101 XXYZ= -8965.1738 YYXZ= -1158.8855 ZZXY= 80.6593 N-N= 2.815111923709D+03 E-N=-9.735087365867D+03 KE= 1.741022059043D+03 Exact polarizability: 214.463 -60.349 532.518 13.038-313.6501208.661 Approx polarizability: 286.892-186.7981257.062 204.604********2289.899 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 --- -5.7682 -2.3726 0.0010 0.0015 0.0015 3.3783 Low frequencies --- 12.2932 12.8177 28.2694 Diagonal vibrational polarizability: 288.6015973 242.0954538 464.1832852 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 -- 12.1108 12.6263 28.1896 Red. masses -- 4.3070 7.4437 8.1820 Frc consts -- 0.0004 0.0007 0.0038 IR Inten -- 0.5137 0.4765 2.8759 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.01 -0.00 0.05 -0.02 0.01 -0.13 -0.08 0.01 2 9 0.07 0.03 -0.09 -0.17 0.06 0.19 0.07 -0.06 -0.01 3 9 -0.02 0.01 0.01 0.16 -0.03 -0.01 0.02 -0.08 0.05 4 8 -0.06 0.01 -0.00 0.07 -0.03 -0.00 0.03 -0.09 0.00 5 1 -0.07 0.02 -0.00 0.06 -0.01 0.02 0.03 -0.09 -0.02 6 7 0.01 -0.04 0.04 -0.09 0.00 -0.11 -0.08 0.28 -0.14 7 7 0.01 -0.03 0.03 0.00 -0.02 -0.06 0.07 0.16 0.11 8 7 -0.02 -0.02 0.03 0.02 -0.03 -0.08 0.01 0.06 -0.01 9 7 -0.03 0.01 0.00 0.10 -0.01 0.00 -0.03 -0.06 -0.00 10 7 0.05 -0.03 0.03 -0.20 0.03 -0.08 0.16 0.16 -0.01 11 6 0.02 -0.04 0.03 -0.06 0.00 -0.08 0.01 0.29 0.03 12 6 -0.02 -0.03 0.04 -0.04 -0.02 -0.10 -0.08 0.14 -0.16 13 6 -0.04 -0.01 0.02 0.08 -0.05 -0.06 0.03 -0.08 0.02 14 6 -0.05 0.01 -0.00 0.09 -0.03 0.00 0.03 -0.09 0.02 15 6 -0.01 0.01 -0.02 0.05 -0.01 0.05 0.03 -0.08 0.02 16 6 0.01 0.02 -0.04 -0.04 0.02 0.10 0.04 -0.07 0.01 17 6 0.04 0.02 -0.06 -0.08 0.04 0.14 0.06 -0.06 0.00 18 6 0.06 0.02 -0.07 -0.05 0.04 0.15 0.04 -0.06 0.02 19 6 0.03 0.02 -0.04 0.04 0.02 0.10 0.03 -0.07 0.04 20 6 -0.00 0.01 -0.02 0.08 -0.01 0.05 0.03 -0.07 0.04 21 6 -0.06 0.01 -0.01 0.13 -0.03 0.01 0.02 -0.09 0.01 22 6 -0.05 0.01 -0.00 0.10 -0.02 0.01 -0.04 -0.08 0.00 23 6 -0.01 0.01 0.00 0.02 -0.00 0.00 -0.15 -0.06 0.00 24 6 -0.01 0.01 0.01 0.05 -0.00 -0.00 -0.08 -0.05 -0.00 25 6 0.01 0.00 0.01 0.01 0.01 -0.02 -0.06 -0.01 -0.01 26 6 0.24 0.03 0.05 0.13 0.04 0.02 -0.01 0.02 0.02 27 6 0.25 0.02 0.06 0.08 0.04 0.00 0.04 0.06 0.02 28 6 0.03 -0.01 0.02 -0.09 0.02 -0.05 0.04 0.07 -0.01 29 6 -0.20 -0.04 -0.02 -0.21 -0.01 -0.08 -0.02 0.03 -0.05 30 6 -0.21 -0.03 -0.02 -0.15 -0.02 -0.07 -0.06 -0.01 -0.04 31 6 0.04 -0.02 0.03 -0.15 0.02 -0.07 0.10 0.11 -0.01 32 1 0.05 -0.05 0.03 -0.09 0.02 -0.08 0.04 0.40 0.09 33 1 -0.04 -0.02 0.04 -0.04 -0.03 -0.12 -0.15 0.08 -0.27 34 1 0.00 0.02 -0.04 -0.07 0.02 0.09 0.05 -0.07 -0.01 35 1 0.09 0.03 -0.09 -0.09 0.06 0.20 0.05 -0.06 0.03 36 1 -0.06 0.01 -0.01 0.17 -0.03 0.01 0.05 -0.09 0.02 37 1 -0.01 0.01 0.01 -0.02 0.00 -0.00 -0.22 -0.05 0.00 38 1 0.42 0.07 0.07 0.28 0.06 0.05 -0.00 0.02 0.05 39 1 0.43 0.05 0.09 0.18 0.07 0.03 0.08 0.09 0.05 40 1 -0.37 -0.07 -0.04 -0.34 -0.03 -0.12 -0.02 0.03 -0.07 41 1 -0.38 -0.05 -0.06 -0.25 -0.04 -0.09 -0.10 -0.04 -0.07 42 1 -0.03 -0.01 0.02 0.11 -0.06 -0.05 0.04 -0.10 0.12 43 1 -0.06 -0.01 0.04 0.09 -0.07 -0.10 0.03 -0.14 -0.05 4 5 6 A A A Frequencies -- 29.9890 43.8225 47.4589 Red. masses -- 8.9951 7.0900 9.2393 Frc consts -- 0.0048 0.0080 0.0123 IR Inten -- 1.3271 2.0725 3.1515 Atom AN X Y Z X Y Z X Y Z 1 16 -0.14 0.00 -0.07 0.14 -0.05 0.04 0.05 -0.11 0.00 2 9 -0.20 -0.02 0.16 -0.17 0.11 -0.00 0.14 0.13 -0.10 3 9 0.03 0.01 -0.06 0.02 -0.06 -0.02 -0.15 0.02 0.22 4 8 0.09 0.01 -0.03 -0.14 -0.05 -0.05 0.03 -0.01 -0.06 5 1 0.10 -0.02 -0.09 -0.15 -0.03 0.02 0.03 -0.03 -0.05 6 7 0.32 -0.05 0.10 0.14 0.07 0.02 0.08 -0.09 0.05 7 7 0.06 -0.00 -0.01 0.15 0.02 0.13 -0.18 -0.03 -0.07 8 7 0.10 0.03 0.04 -0.02 -0.02 0.06 -0.00 0.00 -0.01 9 7 -0.06 0.00 -0.05 -0.08 -0.06 -0.02 0.00 -0.11 -0.01 10 7 0.22 0.01 0.02 -0.06 0.11 -0.07 0.04 0.24 -0.13 11 6 0.19 -0.05 0.04 0.24 0.08 0.11 -0.12 -0.08 -0.04 12 6 0.26 -0.00 0.10 -0.02 0.01 -0.01 0.15 -0.03 0.06 13 6 0.04 0.07 0.01 -0.10 -0.08 0.05 -0.00 0.04 -0.02 14 6 0.04 0.02 -0.02 -0.12 -0.05 -0.03 0.01 -0.02 -0.01 15 6 0.01 0.00 -0.00 -0.07 -0.02 -0.05 -0.02 0.02 0.04 16 6 -0.05 -0.00 0.05 -0.12 0.03 -0.04 0.06 0.06 -0.04 17 6 -0.13 -0.01 0.10 -0.10 0.07 -0.02 0.05 0.10 -0.00 18 6 -0.15 -0.01 0.10 -0.02 0.07 -0.02 -0.06 0.10 0.13 19 6 -0.09 -0.00 0.04 0.03 0.02 -0.03 -0.14 0.07 0.21 20 6 -0.01 0.00 -0.01 -0.00 -0.02 -0.04 -0.11 0.04 0.16 21 6 0.01 0.01 -0.03 -0.15 -0.05 -0.04 0.01 -0.08 0.01 22 6 -0.06 0.00 -0.05 -0.06 -0.06 -0.01 0.02 -0.11 -0.00 23 6 -0.17 -0.00 -0.08 0.20 -0.05 0.05 0.04 -0.11 0.00 24 6 -0.11 -0.00 -0.06 0.06 -0.05 0.01 0.01 -0.11 -0.01 25 6 -0.08 -0.01 -0.06 0.05 -0.03 0.01 -0.00 -0.07 -0.02 26 6 -0.02 -0.00 -0.05 0.02 -0.00 0.02 -0.01 -0.01 0.02 27 6 0.05 -0.00 -0.03 0.00 0.03 0.01 -0.00 0.05 -0.00 28 6 0.05 -0.00 -0.02 0.01 0.03 -0.03 0.00 0.06 -0.07 29 6 -0.03 -0.01 -0.03 0.04 0.01 -0.04 -0.00 0.01 -0.12 30 6 -0.09 -0.01 -0.05 0.06 -0.02 -0.03 -0.01 -0.06 -0.09 31 6 0.14 0.00 -0.00 -0.02 0.07 -0.05 0.02 0.15 -0.10 32 1 0.20 -0.09 0.02 0.37 0.12 0.16 -0.22 -0.12 -0.07 33 1 0.32 0.02 0.14 -0.14 -0.01 -0.07 0.30 -0.02 0.12 34 1 -0.05 -0.00 0.04 -0.18 0.03 -0.03 0.15 0.06 -0.14 35 1 -0.22 -0.02 0.16 -0.00 0.11 -0.01 -0.08 0.12 0.16 36 1 0.03 0.01 -0.01 -0.23 -0.05 -0.05 -0.02 -0.08 0.05 37 1 -0.23 -0.01 -0.10 0.33 -0.04 0.09 0.05 -0.10 0.01 38 1 -0.01 -0.00 -0.06 0.00 -0.01 0.05 -0.01 -0.02 0.06 39 1 0.10 0.00 -0.02 -0.03 0.04 0.02 0.00 0.10 0.03 40 1 -0.03 -0.01 -0.03 0.04 0.01 -0.07 -0.00 0.01 -0.17 41 1 -0.14 -0.01 -0.06 0.08 -0.04 -0.04 -0.01 -0.10 -0.13 42 1 -0.00 0.08 -0.01 -0.08 -0.10 0.11 -0.05 0.05 -0.04 43 1 0.05 0.11 0.05 -0.16 -0.12 0.06 0.03 0.08 -0.01 7 8 9 A A A Frequencies -- 60.4692 79.8766 91.2125 Red. masses -- 10.1837 6.1062 8.0101 Frc consts -- 0.0219 0.0230 0.0393 IR Inten -- 0.8187 0.3033 0.6464 Atom AN X Y Z X Y Z X Y Z 1 16 0.26 0.01 0.04 0.04 0.04 0.00 0.04 0.02 0.10 2 9 -0.02 0.01 0.05 0.08 -0.01 -0.05 0.03 0.09 -0.10 3 9 0.09 0.01 -0.04 -0.10 0.03 0.07 0.05 -0.13 0.03 4 8 0.05 0.02 0.02 -0.02 0.00 0.01 -0.05 -0.11 -0.05 5 1 0.05 0.00 0.08 -0.02 0.03 0.00 -0.06 -0.09 0.02 6 7 -0.14 -0.03 0.01 -0.07 -0.05 -0.06 0.23 0.05 -0.12 7 7 -0.04 -0.01 -0.02 0.28 -0.07 0.01 -0.18 0.01 -0.06 8 7 0.00 0.01 0.01 0.00 -0.07 -0.04 -0.02 -0.05 -0.09 9 7 -0.20 -0.01 -0.04 0.03 0.05 -0.01 -0.04 0.07 -0.04 10 7 0.39 0.05 0.08 0.08 -0.07 0.05 0.03 -0.22 0.17 11 6 -0.12 -0.03 -0.01 0.23 -0.06 -0.01 -0.03 0.07 -0.07 12 6 -0.06 -0.00 0.03 -0.20 -0.05 -0.08 0.22 -0.02 -0.13 13 6 0.03 0.03 0.01 0.02 -0.04 -0.04 -0.02 -0.14 -0.07 14 6 0.03 0.03 0.02 0.03 0.00 -0.01 -0.02 -0.11 -0.05 15 6 0.03 0.02 0.01 0.02 0.00 -0.01 -0.02 -0.08 -0.02 16 6 -0.01 0.01 0.04 0.08 -0.01 -0.05 -0.01 -0.03 -0.06 17 6 0.02 0.01 0.02 -0.00 -0.00 0.01 0.00 0.03 -0.03 18 6 0.08 0.01 -0.03 -0.17 0.00 0.13 -0.02 0.04 0.06 19 6 0.11 0.01 -0.05 -0.21 0.01 0.15 -0.02 -0.02 0.10 20 6 0.07 0.01 -0.03 -0.09 0.01 0.07 -0.00 -0.07 0.04 21 6 -0.03 0.03 0.00 0.06 0.02 -0.01 -0.00 -0.07 -0.05 22 6 -0.02 0.01 -0.00 0.05 0.04 -0.00 -0.01 0.01 -0.00 23 6 0.13 -0.01 0.01 0.00 0.05 -0.01 0.02 0.10 0.08 24 6 -0.13 -0.02 -0.03 -0.01 0.05 -0.02 -0.02 0.12 0.01 25 6 -0.23 -0.04 -0.05 -0.04 0.04 -0.02 -0.04 0.13 0.01 26 6 -0.22 -0.04 -0.05 -0.05 0.02 -0.04 -0.04 0.10 -0.02 27 6 -0.14 -0.03 -0.04 -0.04 0.00 -0.03 -0.04 0.05 -0.00 28 6 -0.08 -0.02 -0.02 -0.03 0.00 -0.01 -0.04 0.05 0.05 29 6 -0.17 -0.03 -0.04 -0.05 0.02 0.00 -0.04 0.08 0.08 30 6 -0.24 -0.04 -0.05 -0.05 0.03 -0.01 -0.05 0.12 0.05 31 6 0.15 0.01 0.03 0.02 -0.03 0.02 -0.01 -0.06 0.10 32 1 -0.18 -0.05 -0.03 0.42 -0.06 0.02 -0.10 0.13 -0.05 33 1 -0.04 0.01 0.05 -0.45 -0.05 -0.12 0.39 -0.06 -0.16 34 1 -0.05 0.01 0.08 0.19 -0.01 -0.11 -0.01 -0.03 -0.11 35 1 0.10 0.01 -0.04 -0.25 -0.01 0.19 -0.03 0.07 0.10 36 1 -0.13 0.03 -0.02 0.07 0.02 -0.02 0.00 -0.06 -0.10 37 1 0.26 -0.02 0.03 -0.01 0.05 -0.01 0.05 0.13 0.12 38 1 -0.25 -0.04 -0.06 -0.04 0.02 -0.05 -0.04 0.10 -0.04 39 1 -0.10 -0.02 -0.03 -0.04 -0.01 -0.04 -0.03 0.02 -0.03 40 1 -0.14 -0.03 -0.03 -0.05 0.01 0.02 -0.04 0.08 0.11 41 1 -0.27 -0.05 -0.06 -0.06 0.05 0.00 -0.05 0.15 0.08 42 1 0.03 0.03 -0.01 0.04 -0.04 -0.07 0.01 -0.16 0.00 43 1 0.03 0.04 0.01 0.02 -0.03 -0.03 -0.03 -0.20 -0.13 10 11 12 A A A Frequencies -- 103.1151 128.2218 138.7180 Red. masses -- 6.8469 7.7098 9.8098 Frc consts -- 0.0429 0.0747 0.1112 IR Inten -- 3.7063 1.1200 3.0526 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 -0.02 0.06 -0.05 0.02 0.04 0.01 2 9 -0.03 -0.02 0.02 0.05 -0.02 -0.07 0.17 -0.03 -0.06 3 9 -0.12 0.05 0.07 0.11 0.01 -0.17 0.21 0.01 -0.18 4 8 -0.03 0.02 0.01 -0.18 0.02 0.03 0.02 0.03 0.03 5 1 -0.03 0.01 0.09 -0.21 0.13 0.03 0.02 0.02 0.06 6 7 0.19 -0.02 -0.09 0.05 0.05 0.00 0.10 -0.02 -0.09 7 7 0.01 0.00 -0.15 -0.10 -0.01 0.11 -0.02 -0.01 -0.14 8 7 -0.12 0.03 -0.15 0.01 -0.07 0.06 -0.10 0.01 -0.13 9 7 0.16 -0.03 0.10 0.25 0.04 0.10 -0.28 -0.00 -0.00 10 7 0.09 0.10 0.04 0.15 0.20 -0.03 -0.17 0.28 -0.07 11 6 0.19 -0.03 -0.12 -0.07 0.07 0.07 0.10 -0.03 -0.11 12 6 -0.01 0.01 -0.11 0.09 -0.03 -0.00 -0.02 0.00 -0.11 13 6 -0.07 0.05 -0.14 -0.02 -0.14 0.06 -0.01 0.02 -0.10 14 6 -0.04 0.02 0.01 -0.05 0.01 -0.00 0.02 0.03 0.02 15 6 -0.09 0.04 0.06 0.02 0.01 -0.04 -0.01 0.03 0.05 16 6 -0.10 0.03 0.07 0.04 0.01 -0.06 -0.00 0.01 0.05 17 6 -0.01 0.00 -0.01 -0.02 -0.00 -0.03 0.02 -0.01 0.03 18 6 0.14 -0.00 -0.14 -0.15 -0.00 0.05 -0.11 0.00 0.10 19 6 0.11 0.00 -0.13 -0.13 -0.00 0.02 -0.08 0.00 0.07 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 -0.05 0.04 0.02 22 6 0.13 -0.02 0.08 0.14 0.07 0.05 -0.17 0.04 0.00 23 6 -0.06 -0.03 0.03 0.03 0.01 -0.03 0.00 -0.01 0.01 24 6 0.04 -0.03 0.06 0.15 0.00 0.04 -0.15 -0.03 0.02 25 6 -0.02 -0.04 0.05 0.05 -0.05 0.04 -0.06 -0.08 0.06 26 6 -0.06 -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 0.00 0.10 -0.10 0.11 28 6 -0.08 -0.02 0.04 -0.13 -0.09 0.00 0.11 -0.10 0.14 29 6 -0.08 -0.04 0.03 -0.12 -0.09 0.00 0.09 -0.09 0.15 30 6 -0.06 -0.04 0.04 -0.03 -0.07 0.02 -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 0.33 -0.05 -0.11 -0.14 0.13 0.10 0.18 -0.04 -0.11 33 1 -0.07 0.02 -0.10 0.19 -0.07 -0.05 -0.05 0.01 -0.10 34 1 -0.17 0.03 0.14 0.09 0.01 -0.09 0.04 0.01 0.04 35 1 0.28 -0.01 -0.26 -0.23 -0.01 0.11 -0.20 -0.01 0.17 36 1 0.15 -0.01 0.10 0.14 0.07 0.00 -0.07 0.04 0.00 37 1 -0.16 -0.04 0.01 -0.06 -0.01 -0.08 0.13 -0.03 0.02 38 1 -0.04 -0.03 0.07 0.00 -0.07 0.02 -0.02 -0.09 0.05 39 1 -0.09 -0.02 0.06 -0.15 -0.10 -0.01 0.14 -0.11 0.10 40 1 -0.09 -0.03 0.01 -0.16 -0.10 0.00 0.11 -0.09 0.17 41 1 -0.05 -0.05 0.03 -0.01 -0.06 0.03 -0.04 -0.06 0.13 42 1 -0.09 0.07 -0.19 0.08 -0.18 0.15 0.02 0.02 -0.13 43 1 0.01 0.10 -0.16 -0.12 -0.25 0.04 0.05 0.03 -0.14 13 14 15 A A A Frequencies -- 159.2657 163.9357 178.7224 Red. masses -- 7.9561 8.7609 9.1027 Frc consts -- 0.1189 0.1387 0.1713 IR Inten -- 10.2733 18.0528 4.4996 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.11 -0.08 -0.02 0.08 -0.00 0.05 -0.11 0.10 2 9 -0.03 -0.09 0.17 -0.17 0.14 -0.05 -0.13 -0.02 0.06 3 9 -0.16 0.06 0.21 -0.12 -0.16 0.14 -0.11 0.23 -0.08 4 8 -0.18 0.01 0.08 0.18 -0.08 -0.06 -0.05 0.02 -0.17 5 1 -0.20 0.14 0.10 0.21 -0.18 -0.16 -0.07 0.10 0.01 6 7 0.09 0.04 -0.09 -0.10 -0.01 0.01 -0.05 0.01 -0.06 7 7 -0.08 -0.05 0.09 0.09 0.01 -0.02 0.05 -0.04 0.03 8 7 -0.02 -0.14 -0.00 0.12 0.03 0.01 0.15 -0.08 0.01 9 7 -0.11 0.08 -0.04 0.02 0.10 -0.01 -0.00 -0.08 0.00 10 7 -0.06 0.08 -0.13 0.01 0.31 -0.04 -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 0.08 -0.08 -0.10 0.01 0.02 0.03 0.09 -0.05 -0.05 13 6 0.01 -0.20 0.02 0.06 0.06 -0.00 0.09 -0.10 0.01 14 6 -0.00 -0.01 0.03 0.05 -0.06 -0.06 0.05 0.00 -0.07 15 6 0.04 0.02 0.05 0.04 -0.12 -0.11 0.15 0.10 -0.14 16 6 0.07 -0.01 0.06 0.03 -0.07 -0.15 0.19 0.09 -0.16 17 6 0.06 -0.04 0.06 -0.01 0.02 -0.08 0.01 0.03 -0.08 18 6 0.12 -0.04 -0.02 0.05 0.02 -0.03 -0.08 0.03 -0.09 19 6 0.07 -0.00 -0.01 0.05 -0.03 0.01 -0.06 0.03 -0.12 20 6 -0.01 0.03 0.07 -0.01 -0.11 -0.02 0.03 0.12 -0.11 21 6 0.03 0.09 0.00 -0.02 -0.02 -0.07 0.07 -0.08 -0.01 22 6 -0.04 0.11 -0.03 -0.00 0.07 -0.02 0.07 -0.09 0.02 23 6 0.01 0.06 -0.09 0.00 0.10 -0.01 -0.12 -0.05 0.06 24 6 -0.07 0.04 -0.07 0.03 0.10 -0.00 -0.11 -0.04 0.02 25 6 -0.04 -0.00 -0.06 0.02 0.03 0.04 -0.11 -0.01 0.04 26 6 0.01 -0.04 -0.08 0.02 -0.04 -0.01 -0.06 0.01 0.08 27 6 0.08 -0.07 -0.05 -0.02 -0.15 0.03 0.05 0.03 0.10 28 6 0.09 -0.07 -0.02 -0.05 -0.17 0.12 0.08 0.04 0.12 29 6 0.06 -0.04 0.01 -0.05 -0.11 0.17 0.04 0.01 0.10 30 6 -0.01 -0.01 -0.02 -0.02 0.00 0.13 -0.06 -0.01 0.07 31 6 0.04 -0.04 -0.05 -0.03 -0.06 0.08 0.02 0.04 0.11 32 1 -0.04 0.15 0.08 -0.10 -0.05 -0.04 -0.18 0.06 0.00 33 1 0.14 -0.14 -0.19 0.01 0.03 0.06 0.16 -0.08 -0.09 34 1 0.08 -0.01 0.09 -0.01 -0.07 -0.20 0.26 0.09 -0.16 35 1 0.16 -0.06 -0.07 0.07 0.06 -0.02 -0.16 0.01 -0.03 36 1 0.08 0.09 -0.04 -0.06 -0.01 -0.15 0.05 -0.08 0.03 37 1 0.06 0.04 -0.10 -0.01 0.10 -0.01 -0.19 -0.04 0.06 38 1 -0.00 -0.04 -0.13 0.04 -0.03 -0.07 -0.09 0.01 0.08 39 1 0.11 -0.09 -0.07 -0.01 -0.22 -0.03 0.09 0.03 0.10 40 1 0.07 -0.04 0.05 -0.07 -0.12 0.24 0.07 0.02 0.09 41 1 -0.03 0.01 -0.01 -0.03 0.07 0.19 -0.09 -0.00 0.07 42 1 0.14 -0.25 0.08 -0.03 0.09 -0.03 0.14 -0.12 0.05 43 1 -0.07 -0.32 -0.03 0.08 0.12 0.04 0.01 -0.15 0.02 16 17 18 A A A Frequencies -- 190.1910 227.5046 246.9211 Red. masses -- 7.6235 7.4468 7.0670 Frc consts -- 0.1625 0.2271 0.2539 IR Inten -- 5.7099 10.3066 3.7815 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.04 -0.01 0.00 -0.09 0.13 -0.00 -0.07 0.12 2 9 0.00 -0.08 0.12 0.13 -0.06 -0.01 -0.09 -0.01 0.09 3 9 -0.02 0.12 0.03 0.01 0.12 -0.05 0.06 -0.03 0.02 4 8 0.01 0.01 -0.06 0.01 -0.05 -0.15 -0.13 0.03 0.15 5 1 0.01 0.04 -0.08 -0.00 -0.08 0.06 -0.14 0.12 0.09 6 7 0.01 -0.01 -0.06 -0.04 0.00 0.03 0.06 -0.02 0.07 7 7 0.01 -0.02 -0.05 0.03 -0.01 0.05 -0.10 0.06 -0.08 8 7 0.01 -0.02 -0.05 0.04 -0.01 0.04 -0.19 0.12 -0.04 9 7 -0.15 -0.02 -0.06 0.03 0.03 -0.10 0.04 0.00 -0.02 10 7 0.16 0.03 0.07 0.04 0.11 -0.12 0.02 0.02 -0.11 11 6 0.00 -0.01 -0.05 -0.02 0.00 0.04 0.06 -0.03 -0.02 12 6 0.02 -0.02 -0.06 0.00 -0.01 0.03 -0.10 0.08 0.06 13 6 0.04 -0.02 -0.03 -0.02 -0.01 0.02 -0.07 0.07 -0.01 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 -0.01 -0.09 0.07 0.10 0.13 -0.01 -0.09 16 6 0.12 0.04 0.00 -0.18 0.07 0.18 0.28 -0.03 -0.18 17 6 0.06 -0.01 0.02 -0.05 0.02 0.07 0.09 -0.02 -0.04 18 6 0.01 -0.01 0.01 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 -0.01 0.02 20 6 0.05 0.07 0.01 -0.04 0.07 0.04 0.10 -0.01 -0.03 21 6 -0.11 -0.03 -0.04 0.03 -0.12 -0.04 -0.06 -0.01 0.02 22 6 -0.24 -0.04 -0.07 0.03 -0.10 -0.03 0.03 -0.06 0.01 23 6 0.26 0.01 0.09 -0.06 0.09 0.09 -0.07 0.03 0.08 24 6 0.16 0.01 0.04 -0.01 0.13 -0.05 -0.01 0.05 -0.00 25 6 0.19 0.02 0.06 0.02 0.15 -0.08 -0.01 0.08 -0.05 26 6 0.09 0.02 0.05 0.06 0.04 -0.17 0.02 0.01 -0.11 27 6 -0.13 -0.01 0.00 0.03 -0.13 -0.13 0.02 -0.07 -0.09 28 6 -0.21 -0.02 -0.01 -0.01 -0.16 -0.03 0.02 -0.08 -0.06 29 6 -0.11 -0.02 -0.01 -0.02 -0.03 0.07 0.01 -0.01 -0.00 30 6 0.10 0.01 0.04 0.01 0.13 0.02 -0.00 0.07 -0.03 31 6 -0.11 -0.00 0.01 0.00 -0.15 -0.04 0.03 -0.09 -0.07 32 1 -0.00 0.00 -0.05 -0.04 0.01 0.04 0.17 -0.10 -0.04 33 1 0.03 -0.03 -0.07 0.00 -0.01 0.03 -0.16 0.12 0.12 34 1 0.16 0.04 0.00 -0.22 0.07 0.23 0.37 -0.03 -0.21 35 1 -0.05 -0.03 0.05 0.09 0.00 -0.10 -0.15 -0.01 0.17 36 1 -0.10 -0.04 -0.02 0.05 -0.12 -0.02 -0.14 -0.01 0.07 37 1 0.51 0.02 0.17 -0.12 0.14 0.15 -0.14 0.06 0.11 38 1 0.13 0.03 0.08 0.11 0.07 -0.28 0.05 0.02 -0.17 39 1 -0.20 -0.02 -0.01 0.05 -0.21 -0.20 0.04 -0.10 -0.12 40 1 -0.17 -0.02 -0.03 -0.04 -0.06 0.21 -0.00 -0.02 0.08 41 1 0.16 0.02 0.05 0.00 0.22 0.09 -0.01 0.10 -0.00 42 1 0.06 -0.02 -0.03 -0.06 -0.00 0.03 -0.12 0.08 0.01 43 1 0.05 -0.03 -0.05 -0.03 0.01 0.05 0.02 0.08 -0.08 19 20 21 A A A Frequencies -- 276.8575 285.4767 293.3270 Red. masses -- 10.0229 5.8550 7.0278 Frc consts -- 0.4526 0.2811 0.3563 IR Inten -- 4.3489 5.7908 2.9632 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.14 -0.13 -0.03 0.02 -0.06 0.07 0.04 2 9 -0.09 0.19 -0.16 -0.00 0.01 -0.03 -0.02 0.04 0.01 3 9 -0.10 0.06 -0.11 -0.01 -0.03 0.00 -0.02 0.15 -0.06 4 8 0.13 0.07 0.43 -0.10 0.04 0.08 0.32 -0.12 -0.09 5 1 0.15 0.04 0.22 -0.12 0.14 -0.02 0.37 -0.39 -0.14 6 7 0.00 0.02 -0.11 -0.04 -0.01 -0.00 0.08 0.03 -0.01 7 7 0.04 -0.06 0.05 0.08 0.02 -0.05 -0.16 -0.06 0.12 8 7 0.10 -0.12 -0.01 0.12 0.05 -0.01 -0.22 -0.11 0.02 9 7 -0.14 -0.02 0.02 0.06 0.01 0.00 0.08 0.05 0.08 10 7 0.09 -0.04 -0.10 -0.12 -0.02 -0.06 -0.05 -0.05 -0.08 11 6 -0.03 0.03 -0.01 -0.02 -0.01 -0.04 0.04 0.03 0.09 12 6 0.09 -0.08 -0.11 0.06 0.03 0.02 -0.12 -0.08 -0.05 13 6 0.12 -0.04 0.00 0.04 0.01 -0.02 -0.04 -0.01 0.03 14 6 0.10 0.09 0.11 0.01 0.02 0.00 0.01 -0.07 0.03 15 6 -0.02 -0.02 -0.00 -0.02 -0.00 0.00 0.04 -0.00 0.01 16 6 -0.08 -0.02 -0.01 -0.04 -0.01 0.01 0.06 0.02 -0.03 17 6 -0.05 0.02 -0.05 -0.02 -0.00 0.00 0.03 0.02 -0.02 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 -0.01 20 6 -0.06 -0.02 -0.06 -0.02 -0.01 -0.01 0.02 0.02 -0.00 21 6 0.08 0.08 0.11 0.08 -0.00 0.02 -0.09 -0.04 -0.01 22 6 -0.05 -0.00 0.04 -0.03 -0.02 -0.01 -0.01 0.05 0.06 23 6 -0.05 -0.01 0.11 0.30 0.03 0.11 0.08 0.03 0.06 24 6 -0.06 -0.01 0.04 0.13 0.03 0.03 0.08 0.02 0.05 25 6 0.05 -0.00 0.02 -0.10 0.01 -0.03 -0.04 -0.03 0.01 26 6 0.09 -0.03 -0.01 -0.18 -0.02 -0.07 -0.09 -0.05 -0.02 27 6 0.01 -0.04 -0.05 0.01 -0.02 -0.02 0.00 -0.02 -0.01 28 6 -0.06 -0.05 -0.11 0.20 0.01 0.03 0.12 0.01 -0.04 29 6 0.02 -0.01 -0.07 -0.00 -0.00 0.00 0.01 -0.01 -0.05 30 6 0.09 0.00 -0.04 -0.19 -0.01 -0.04 -0.09 -0.04 -0.05 31 6 -0.04 -0.05 -0.13 0.18 -0.00 0.02 0.11 0.00 -0.05 32 1 -0.10 0.11 0.02 -0.08 -0.04 -0.07 0.14 0.11 0.15 33 1 0.15 -0.13 -0.18 0.08 0.05 0.05 -0.15 -0.12 -0.14 34 1 -0.12 -0.02 0.02 -0.04 -0.01 0.01 0.05 0.02 -0.03 35 1 0.00 -0.00 -0.11 0.02 -0.01 -0.03 -0.03 0.02 0.02 36 1 0.05 0.08 0.19 0.21 -0.01 0.09 -0.13 -0.02 -0.11 37 1 -0.03 0.01 0.14 0.51 0.04 0.18 0.11 0.03 0.05 38 1 0.14 -0.02 -0.02 -0.31 -0.04 -0.10 -0.16 -0.06 -0.03 39 1 -0.01 -0.01 -0.03 0.01 -0.03 -0.03 -0.02 0.01 0.01 40 1 0.01 -0.01 -0.04 -0.01 -0.01 0.03 0.00 -0.01 -0.05 41 1 0.14 -0.02 -0.05 -0.29 -0.02 -0.06 -0.13 -0.08 -0.09 42 1 0.21 -0.04 -0.08 0.02 0.01 0.03 -0.05 0.02 -0.11 43 1 0.08 -0.04 0.03 0.03 -0.00 -0.02 0.02 0.06 0.05 22 23 24 A A A Frequencies -- 311.3569 345.2812 361.7426 Red. masses -- 10.2044 7.0237 5.0272 Frc consts -- 0.5828 0.4934 0.3876 IR Inten -- 11.2786 26.9852 26.6089 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.18 0.19 0.01 0.04 -0.06 -0.03 -0.01 0.01 2 9 0.00 -0.05 0.02 -0.07 0.15 -0.08 -0.04 -0.01 -0.01 3 9 0.02 -0.02 0.03 -0.05 0.26 -0.10 0.01 -0.16 -0.00 4 8 -0.12 -0.05 -0.27 -0.09 -0.21 0.04 0.03 0.12 -0.19 5 1 -0.16 0.01 0.15 -0.11 -0.12 0.05 0.01 0.16 -0.09 6 7 -0.07 -0.03 -0.01 -0.01 -0.02 0.11 0.04 0.01 0.05 7 7 0.12 0.04 -0.10 -0.01 0.08 -0.07 -0.09 -0.01 0.07 8 7 0.16 0.08 -0.03 -0.04 0.14 -0.01 -0.12 -0.02 0.02 9 7 -0.09 0.10 0.17 -0.08 0.02 -0.03 -0.12 -0.01 -0.01 10 7 0.07 -0.12 -0.17 0.01 0.01 0.03 0.03 0.00 -0.01 11 6 -0.03 -0.03 -0.08 0.02 -0.03 -0.01 0.03 0.01 0.07 12 6 0.08 0.06 0.02 -0.05 0.10 0.11 -0.09 -0.02 0.03 13 6 -0.00 -0.01 -0.02 -0.01 -0.08 0.01 0.05 0.00 0.02 14 6 -0.04 -0.07 -0.02 0.03 -0.21 0.04 0.08 0.08 0.02 15 6 -0.00 0.00 0.00 0.04 -0.07 0.06 -0.02 0.02 -0.00 16 6 0.01 0.01 -0.02 0.01 -0.05 0.02 0.03 0.00 -0.04 17 6 0.00 -0.00 -0.01 0.02 -0.05 -0.00 0.01 -0.00 -0.04 18 6 -0.01 -0.00 0.00 0.04 -0.06 0.01 0.00 0.00 -0.06 19 6 0.01 -0.03 0.01 0.01 -0.13 0.03 -0.06 0.03 -0.02 20 6 0.02 -0.01 0.02 0.04 -0.05 0.06 -0.08 -0.00 -0.01 21 6 -0.02 -0.03 0.04 0.23 -0.09 0.03 0.32 0.01 0.12 22 6 -0.06 0.13 0.15 -0.01 0.02 0.00 -0.00 0.00 0.02 23 6 -0.10 0.05 0.14 0.06 0.01 -0.04 0.09 -0.01 0.04 24 6 -0.07 0.02 0.12 -0.04 -0.00 -0.03 -0.07 -0.01 0.00 25 6 0.00 -0.13 0.10 -0.00 -0.01 -0.01 -0.02 0.01 -0.00 26 6 0.03 -0.15 0.09 0.02 0.01 0.01 0.03 0.01 -0.00 27 6 0.00 -0.04 0.02 0.01 0.01 0.01 0.03 -0.00 -0.00 28 6 0.01 -0.01 -0.17 -0.03 0.01 0.01 -0.03 -0.01 -0.02 29 6 0.04 -0.02 -0.16 0.01 -0.00 0.00 0.01 0.01 0.00 30 6 0.06 -0.12 -0.08 0.03 -0.00 0.01 0.03 0.02 0.01 31 6 0.02 0.01 -0.22 -0.04 0.01 0.01 -0.04 -0.02 -0.02 32 1 -0.10 -0.09 -0.13 0.07 -0.13 -0.05 0.10 0.03 0.09 33 1 0.10 0.09 0.08 -0.09 0.16 0.21 -0.12 -0.02 0.01 34 1 0.02 0.01 -0.02 0.01 -0.05 0.04 0.06 0.00 -0.08 35 1 -0.02 0.03 0.03 0.06 -0.05 0.01 0.04 -0.02 -0.11 36 1 0.01 -0.01 -0.09 0.54 -0.08 -0.04 0.65 0.00 0.24 37 1 -0.13 0.04 0.11 0.16 0.00 -0.03 0.24 -0.01 0.07 38 1 0.04 -0.15 0.12 0.03 0.01 0.02 0.04 0.02 -0.01 39 1 -0.04 0.08 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 0.05 0.00 0.02 0.07 0.03 0.02 42 1 -0.07 -0.01 0.08 -0.12 -0.08 0.19 0.16 -0.03 0.01 43 1 0.00 -0.02 -0.04 0.10 -0.12 -0.12 0.01 -0.07 -0.02 25 26 27 A A A Frequencies -- 380.1760 397.3307 404.3942 Red. masses -- 7.8713 4.1970 2.9002 Frc consts -- 0.6703 0.3904 0.2794 IR Inten -- 9.0659 86.2561 0.2641 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 -0.10 0.10 -0.08 0.00 -0.01 0.01 3 9 -0.05 0.05 0.21 0.07 0.08 0.00 0.00 0.00 0.00 4 8 0.00 0.05 -0.04 -0.07 0.09 -0.12 -0.01 -0.01 0.01 5 1 -0.01 0.07 0.06 -0.11 0.15 0.22 -0.00 -0.01 -0.01 6 7 0.02 0.01 0.01 -0.01 0.02 -0.06 -0.00 0.00 -0.01 7 7 -0.05 -0.00 0.02 0.02 -0.05 0.06 0.00 -0.01 0.01 8 7 -0.05 -0.01 0.00 0.03 -0.09 0.02 0.01 -0.01 0.00 9 7 -0.02 -0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 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 0.04 -0.06 -0.05 0.01 -0.01 -0.01 13 6 0.02 0.01 0.01 -0.06 0.16 -0.04 -0.02 0.02 -0.01 14 6 0.03 0.04 0.00 -0.02 0.06 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 -0.09 0.01 0.04 0.06 -0.11 0.02 0.00 0.01 -0.01 17 6 -0.25 -0.06 0.07 0.05 -0.15 -0.01 -0.00 0.01 -0.00 18 6 -0.27 -0.06 0.20 0.08 -0.16 0.07 -0.00 0.01 0.00 19 6 0.29 -0.10 -0.21 0.01 -0.12 0.06 0.01 0.00 0.00 20 6 0.29 0.01 -0.14 0.01 -0.00 0.12 0.00 -0.00 -0.00 21 6 0.06 0.01 0.02 -0.03 0.03 0.02 0.00 -0.01 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 0.01 -0.02 0.01 -0.01 0.00 -0.00 25 6 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.19 -0.03 -0.04 27 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.20 0.03 0.04 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 0.01 0.01 -0.20 -0.03 -0.04 30 6 0.01 -0.00 0.00 -0.01 0.02 -0.00 0.20 0.03 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 0.02 0.03 -0.06 0.09 0.05 -0.01 0.01 0.00 33 1 -0.03 -0.01 -0.01 0.06 -0.11 -0.13 0.01 -0.01 -0.01 34 1 -0.05 0.00 0.10 0.17 -0.12 0.09 0.00 0.01 -0.01 35 1 -0.46 0.03 0.43 0.07 -0.17 0.07 -0.01 0.01 0.01 36 1 0.09 0.01 0.04 -0.05 0.03 0.05 0.01 -0.00 -0.00 37 1 0.04 0.00 0.02 -0.01 -0.02 -0.01 0.04 -0.00 0.00 38 1 0.00 -0.00 0.00 0.01 0.02 -0.03 -0.45 -0.08 -0.09 39 1 0.01 0.00 0.00 -0.02 -0.02 -0.03 0.42 0.07 0.09 40 1 0.01 -0.00 -0.00 0.00 0.01 0.03 -0.44 -0.07 -0.09 41 1 0.01 -0.00 0.00 -0.03 0.03 0.00 0.43 0.07 0.09 42 1 0.04 0.01 -0.02 -0.26 0.27 -0.35 -0.07 0.05 -0.06 43 1 0.02 0.01 -0.00 0.07 0.47 0.18 0.01 0.09 0.03 28 29 30 A A A Frequencies -- 409.4341 431.1571 442.3495 Red. masses -- 2.5914 9.3586 6.0437 Frc consts -- 0.2560 1.0250 0.6968 IR Inten -- 1.9549 422.3154 1.7660 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.06 -0.08 2 9 0.03 -0.08 0.05 0.18 0.26 0.16 0.02 0.02 0.02 3 9 0.01 -0.01 0.00 -0.24 -0.09 -0.19 -0.03 -0.00 -0.03 4 8 -0.04 -0.10 0.08 -0.09 0.01 -0.08 0.03 -0.03 -0.05 5 1 -0.02 -0.10 -0.10 -0.12 0.13 -0.07 0.06 -0.09 -0.22 6 7 -0.01 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.01 -0.03 7 7 0.02 -0.03 0.05 -0.02 -0.01 0.02 0.05 0.00 -0.05 8 7 0.03 -0.05 0.02 -0.01 -0.02 0.01 0.04 0.01 -0.01 9 7 -0.03 0.01 -0.00 -0.00 0.02 -0.01 0.02 -0.13 0.20 10 7 0.01 0.00 0.00 -0.00 -0.01 0.00 0.06 0.03 -0.06 11 6 -0.02 0.03 0.02 -0.00 0.01 0.01 -0.01 -0.01 -0.05 12 6 0.03 -0.04 -0.02 -0.01 -0.02 -0.01 0.04 0.01 -0.02 13 6 -0.10 0.13 -0.05 0.00 0.07 -0.01 -0.02 -0.04 0.02 14 6 -0.04 -0.08 -0.00 0.02 -0.01 -0.02 -0.05 -0.00 0.06 15 6 -0.02 -0.01 -0.01 0.06 -0.10 -0.00 -0.03 -0.02 0.05 16 6 0.02 0.06 -0.06 0.07 -0.20 0.13 0.04 -0.00 -0.02 17 6 -0.02 0.08 -0.03 0.13 0.01 0.30 0.01 0.02 0.02 18 6 -0.05 0.08 -0.01 -0.02 -0.03 0.14 -0.04 0.01 0.02 19 6 0.03 0.02 -0.01 0.08 0.18 -0.15 0.05 -0.01 -0.05 20 6 0.02 -0.01 -0.02 -0.05 -0.12 -0.26 -0.01 -0.02 -0.02 21 6 0.10 -0.04 0.02 0.00 -0.01 -0.02 -0.10 0.01 0.11 22 6 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.02 0.01 0.14 23 6 0.03 0.00 -0.01 -0.01 0.02 -0.01 0.10 -0.18 0.01 24 6 -0.03 0.00 -0.01 0.00 0.04 -0.01 -0.05 -0.17 0.11 25 6 -0.03 -0.01 -0.00 0.01 -0.02 0.02 -0.15 0.13 -0.03 26 6 0.04 0.00 0.01 -0.00 -0.02 0.02 0.01 0.12 -0.08 27 6 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.09 0.01 -0.05 28 6 -0.02 -0.00 -0.00 0.01 0.01 -0.00 -0.05 -0.04 -0.03 29 6 0.04 0.01 0.01 -0.00 -0.01 -0.01 0.05 0.10 0.07 30 6 -0.01 -0.01 -0.00 0.00 -0.03 0.00 -0.02 0.19 0.01 31 6 -0.03 -0.00 -0.01 0.01 0.02 -0.01 -0.10 -0.16 -0.03 32 1 -0.06 0.07 0.04 0.00 0.03 0.02 -0.04 -0.02 -0.06 33 1 0.05 -0.07 -0.07 -0.01 -0.03 -0.04 0.07 0.01 -0.01 34 1 -0.00 0.06 -0.12 0.05 -0.19 0.00 0.07 -0.00 -0.08 35 1 -0.05 0.13 0.03 -0.17 -0.31 0.08 -0.09 0.00 0.05 36 1 0.26 -0.04 0.01 -0.01 -0.01 -0.04 -0.17 0.01 0.07 37 1 0.09 0.00 0.01 -0.02 0.04 0.01 0.18 -0.29 -0.12 38 1 0.08 0.01 0.02 -0.01 -0.03 0.04 0.12 0.16 -0.19 39 1 -0.01 0.00 0.00 -0.03 0.01 0.02 0.21 -0.02 -0.07 40 1 0.10 0.02 0.01 -0.01 -0.01 -0.03 0.14 0.10 0.22 41 1 -0.02 -0.01 -0.01 -0.01 -0.04 -0.01 0.05 0.25 0.06 42 1 -0.43 0.28 -0.35 -0.17 0.15 -0.17 0.06 -0.08 0.11 43 1 0.11 0.52 0.17 0.12 0.26 0.07 -0.07 -0.13 -0.03 31 32 33 A A A Frequencies -- 462.8958 487.7094 516.8806 Red. masses -- 5.4931 4.9555 1.3383 Frc consts -- 0.6935 0.6945 0.2107 IR Inten -- 5.6730 17.1772 102.9965 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.03 -0.00 0.03 -0.00 -0.02 0.02 0.01 2 9 0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 0.01 0.02 3 9 -0.01 -0.02 -0.02 -0.04 0.01 0.03 -0.01 -0.02 -0.00 4 8 -0.00 -0.03 -0.02 -0.06 0.01 -0.02 0.02 -0.01 -0.01 5 1 -0.01 -0.03 0.05 -0.11 0.14 0.25 -0.04 -0.08 0.96 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 0.01 0.00 -0.00 -0.03 -0.01 0.00 0.00 0.00 -0.00 9 7 -0.10 -0.06 0.05 -0.02 -0.06 0.05 0.00 -0.02 -0.01 10 7 -0.11 -0.01 -0.05 -0.01 0.00 -0.02 -0.01 0.02 0.05 11 6 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.01 0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.00 0.01 13 6 -0.01 -0.00 0.00 0.06 0.06 0.00 -0.01 -0.01 -0.00 14 6 0.00 -0.03 0.05 0.07 -0.02 -0.00 0.00 -0.01 0.01 15 6 -0.04 -0.00 0.05 0.25 -0.06 -0.19 -0.02 0.01 0.01 16 6 0.04 0.03 -0.04 -0.16 0.01 0.09 0.01 0.01 -0.01 17 6 -0.00 0.03 -0.02 -0.00 0.03 -0.01 0.04 0.02 -0.03 18 6 -0.05 0.03 -0.01 0.09 0.02 -0.09 -0.04 0.02 -0.01 19 6 0.04 -0.02 -0.06 -0.22 -0.03 0.19 0.01 -0.02 -0.03 20 6 -0.03 -0.01 0.00 0.19 -0.07 -0.13 -0.01 0.00 -0.01 21 6 0.06 -0.01 0.09 -0.01 0.01 -0.01 0.01 0.02 -0.01 22 6 -0.11 -0.01 0.03 -0.01 0.01 0.02 0.01 0.01 -0.01 23 6 -0.13 -0.08 -0.04 -0.01 -0.07 0.01 0.01 -0.03 0.01 24 6 0.06 -0.07 0.06 -0.00 -0.06 0.04 0.02 -0.03 -0.02 25 6 0.28 0.11 0.06 0.01 0.04 0.01 0.00 -0.01 -0.05 26 6 0.02 0.05 -0.03 0.00 0.03 -0.01 0.00 0.01 -0.04 27 6 -0.17 -0.03 -0.06 -0.01 -0.00 -0.01 0.01 0.01 -0.03 28 6 0.10 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.02 29 6 -0.18 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 -0.01 30 6 0.01 0.08 0.01 -0.00 0.05 0.00 0.00 -0.02 -0.03 31 6 0.29 -0.02 0.06 0.03 -0.04 0.00 -0.02 0.00 0.04 32 1 -0.01 -0.00 -0.01 0.03 0.02 0.02 0.00 -0.00 0.00 33 1 0.02 0.00 -0.00 -0.06 -0.01 -0.02 0.00 0.01 0.01 34 1 0.07 0.03 -0.09 -0.48 0.01 0.25 -0.04 0.01 0.10 35 1 -0.10 0.06 0.05 0.20 0.04 -0.17 -0.12 0.03 0.06 36 1 0.17 -0.01 0.09 -0.06 0.01 -0.04 -0.02 0.02 -0.04 37 1 -0.21 -0.13 -0.13 -0.00 -0.11 -0.04 0.02 -0.03 0.00 38 1 -0.13 0.03 -0.11 -0.00 0.03 -0.04 0.00 0.01 -0.03 39 1 -0.41 -0.08 -0.13 -0.03 -0.01 -0.02 0.03 -0.02 -0.05 40 1 -0.45 -0.04 -0.01 -0.05 0.02 0.04 0.03 -0.01 -0.04 41 1 -0.17 0.07 -0.02 -0.02 0.05 0.01 0.00 -0.00 -0.02 42 1 -0.04 0.01 -0.01 -0.10 0.14 -0.16 -0.02 -0.01 0.00 43 1 0.03 0.03 0.00 0.21 0.24 0.05 -0.00 -0.01 -0.00 34 35 36 A A A Frequencies -- 535.2943 537.2681 557.5510 Red. masses -- 6.7114 4.4418 5.9027 Frc consts -- 1.1330 0.7554 1.0811 IR Inten -- 710.9318 246.5127 6.2112 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.13 0.06 0.02 -0.12 -0.10 -0.06 -0.06 0.01 2 9 -0.05 0.02 -0.07 -0.02 0.01 -0.01 0.01 -0.00 0.04 3 9 0.08 -0.04 0.09 0.02 -0.02 0.04 -0.02 0.05 -0.00 4 8 0.04 -0.09 0.09 0.05 -0.05 0.00 0.07 0.02 -0.03 5 1 0.09 -0.23 -0.21 0.03 -0.21 0.70 0.13 -0.21 -0.24 6 7 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.03 -0.01 -0.02 7 7 0.02 0.01 0.00 0.03 0.00 -0.01 0.06 -0.00 -0.01 8 7 0.01 0.00 0.00 0.01 0.01 -0.00 0.01 0.01 0.00 9 7 0.01 -0.09 0.00 -0.02 0.07 0.02 -0.13 0.04 -0.00 10 7 -0.03 0.03 0.06 0.05 -0.07 -0.15 -0.10 0.01 0.05 11 6 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 12 6 0.02 0.00 0.01 0.02 0.01 0.00 0.05 0.01 -0.01 13 6 -0.09 -0.02 -0.03 -0.08 -0.03 -0.01 -0.17 -0.04 -0.01 14 6 -0.08 -0.03 -0.09 -0.06 -0.01 -0.00 -0.16 0.06 -0.02 15 6 0.00 0.17 -0.11 -0.01 0.06 -0.04 -0.03 -0.04 -0.03 16 6 0.03 -0.08 0.08 0.01 -0.02 0.03 -0.03 -0.04 -0.01 17 6 0.03 -0.16 0.03 0.06 -0.04 -0.02 0.07 0.00 -0.02 18 6 0.06 -0.15 0.06 -0.00 -0.04 0.02 0.03 -0.00 0.05 19 6 -0.12 0.33 -0.05 -0.06 0.11 -0.01 -0.02 -0.01 0.08 20 6 -0.01 0.23 -0.11 0.03 0.08 -0.07 0.12 -0.05 -0.06 21 6 0.06 -0.11 -0.05 0.02 0.01 0.02 0.02 0.13 0.06 22 6 -0.03 -0.05 -0.02 0.01 0.03 0.02 0.29 0.08 0.10 23 6 -0.01 -0.09 0.02 0.02 0.08 -0.06 0.09 0.00 0.02 24 6 -0.02 -0.07 -0.01 -0.02 0.08 0.05 -0.13 0.00 -0.05 25 6 0.03 -0.01 -0.05 -0.03 0.04 0.14 -0.01 -0.03 -0.05 26 6 0.02 0.02 -0.05 -0.02 -0.02 0.13 0.10 0.01 -0.04 27 6 -0.01 0.01 -0.05 -0.02 -0.03 0.12 -0.07 -0.00 -0.07 28 6 -0.01 0.01 0.02 0.02 -0.02 -0.05 -0.11 -0.01 -0.01 29 6 -0.00 -0.03 -0.03 -0.03 0.09 0.07 -0.06 -0.05 -0.05 30 6 0.02 -0.01 -0.04 -0.04 0.07 0.10 0.10 -0.02 -0.02 31 6 0.01 -0.01 0.07 0.03 -0.02 -0.15 0.21 0.07 0.10 32 1 -0.01 -0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.01 -0.03 33 1 0.03 0.01 0.02 0.04 0.01 0.01 0.11 0.00 0.00 34 1 0.14 -0.08 0.27 -0.04 -0.02 0.22 -0.16 -0.04 0.03 35 1 0.04 -0.39 -0.10 -0.07 -0.12 0.02 -0.02 0.01 0.10 36 1 0.28 -0.11 0.01 0.09 0.01 -0.00 -0.11 0.14 0.01 37 1 0.07 -0.14 -0.04 0.05 0.10 -0.01 0.20 0.04 0.10 38 1 0.01 0.01 -0.04 -0.03 -0.01 0.08 0.25 0.03 0.02 39 1 -0.01 -0.03 -0.08 -0.05 0.06 0.19 0.02 -0.02 -0.08 40 1 -0.01 -0.02 -0.07 -0.05 0.07 0.18 0.04 -0.02 -0.08 41 1 0.01 0.00 -0.03 -0.03 0.04 0.07 0.24 0.01 0.02 42 1 -0.12 -0.03 0.01 -0.08 -0.04 0.04 -0.02 -0.11 0.14 43 1 -0.13 -0.03 -0.01 -0.11 -0.05 -0.00 -0.35 -0.19 -0.02 37 38 39 A A A Frequencies -- 565.4195 570.6198 582.0919 Red. masses -- 4.4212 6.7026 3.6352 Frc consts -- 0.8328 1.2858 0.7257 IR Inten -- 14.0904 18.4068 92.0148 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.07 -0.02 0.01 0.03 0.00 0.02 0.02 -0.00 2 9 0.02 -0.01 -0.03 -0.01 0.01 0.02 -0.03 0.01 0.01 3 9 0.03 -0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.02 0.01 4 8 -0.04 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.01 0.01 5 1 -0.09 0.12 0.35 0.03 -0.03 -0.14 -0.02 0.07 -0.13 6 7 0.02 0.01 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 7 7 -0.05 0.00 0.01 0.02 -0.00 -0.00 -0.01 -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 -0.04 -0.07 -0.05 0.03 -0.04 0.00 0.11 0.00 -0.00 10 7 -0.04 -0.06 -0.06 0.02 -0.13 0.06 -0.07 -0.01 -0.04 11 6 0.01 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 12 6 -0.04 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 13 6 0.10 0.02 -0.01 -0.03 -0.00 0.00 0.05 0.01 0.00 14 6 0.09 -0.03 -0.05 -0.03 0.01 0.02 0.05 -0.01 0.02 15 6 0.04 0.01 -0.02 -0.03 -0.00 0.02 -0.03 0.01 0.06 16 6 0.04 0.00 -0.02 -0.03 0.01 0.02 -0.04 0.03 0.04 17 6 -0.16 0.00 0.10 0.10 0.00 -0.07 0.15 -0.01 -0.12 18 6 0.01 0.00 -0.03 -0.02 0.00 0.01 -0.05 -0.00 0.01 19 6 0.05 0.02 -0.05 -0.02 -0.02 0.01 -0.00 -0.02 -0.03 20 6 -0.13 0.03 0.10 0.06 -0.02 -0.04 0.02 0.00 -0.02 21 6 -0.04 -0.07 -0.10 0.01 -0.00 0.03 -0.01 -0.05 -0.02 22 6 0.21 -0.05 0.01 -0.07 -0.03 -0.01 -0.16 -0.04 -0.05 23 6 0.06 -0.02 0.03 -0.01 -0.03 0.01 -0.01 0.02 0.00 24 6 -0.07 -0.03 0.00 0.02 -0.02 0.01 0.02 0.01 0.00 25 6 -0.07 0.03 0.03 -0.00 0.12 -0.05 -0.15 -0.04 -0.02 26 6 0.04 0.03 0.07 -0.02 0.11 -0.03 0.03 -0.01 0.03 27 6 -0.05 -0.05 0.07 0.01 -0.20 0.11 -0.01 0.02 0.00 28 6 -0.09 -0.05 -0.02 0.03 -0.15 0.07 -0.19 -0.02 -0.05 29 6 -0.05 -0.02 0.03 0.03 -0.23 0.05 -0.02 0.03 0.00 30 6 0.04 0.06 0.04 -0.01 0.09 -0.07 0.04 -0.00 0.03 31 6 0.17 0.10 -0.06 -0.06 0.48 -0.19 0.21 -0.01 0.05 32 1 0.04 0.01 0.03 -0.01 -0.00 -0.01 0.01 0.00 0.01 33 1 -0.09 0.00 0.01 0.03 -0.00 -0.00 -0.03 -0.00 -0.00 34 1 0.27 -0.00 -0.12 -0.16 0.01 0.08 -0.19 0.03 0.12 35 1 0.23 0.01 -0.21 -0.17 0.00 0.14 -0.30 -0.01 0.22 36 1 -0.36 -0.06 -0.17 0.11 -0.01 0.09 0.13 -0.06 0.04 37 1 0.11 -0.07 -0.02 -0.02 -0.05 -0.03 -0.06 0.02 -0.00 38 1 0.21 0.07 0.04 -0.00 0.13 -0.22 0.37 0.05 0.11 39 1 0.05 -0.02 0.10 0.05 -0.34 -0.00 0.31 0.10 0.09 40 1 0.06 -0.01 0.13 -0.01 -0.26 0.21 0.30 0.08 0.06 41 1 0.19 0.10 0.08 -0.08 0.23 0.04 0.38 0.03 0.08 42 1 0.01 0.06 -0.08 0.01 -0.02 0.03 0.03 0.02 -0.03 43 1 0.18 0.10 0.00 -0.06 -0.04 -0.00 0.09 0.04 0.00 40 41 42 A A A Frequencies -- 586.0487 596.8072 625.2823 Red. masses -- 5.2365 4.5944 7.0049 Frc consts -- 1.0596 0.9642 1.6136 IR Inten -- 84.2924 103.1843 846.6200 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.10 0.03 -0.02 -0.01 -0.04 -0.00 -0.10 -0.00 2 9 -0.02 -0.03 0.05 -0.04 0.06 -0.01 -0.09 -0.16 -0.09 3 9 -0.04 0.04 -0.03 0.03 -0.08 0.06 -0.03 0.04 -0.06 4 8 -0.00 0.07 0.04 -0.06 -0.06 -0.00 -0.06 -0.07 -0.03 5 1 0.02 0.07 -0.16 -0.07 0.11 -0.31 -0.11 0.14 0.07 6 7 0.01 0.01 0.03 0.01 -0.00 -0.01 0.05 0.00 0.01 7 7 -0.02 0.01 0.03 -0.01 -0.00 -0.01 -0.08 0.00 -0.01 8 7 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.00 0.01 9 7 -0.04 -0.14 -0.12 -0.09 0.07 -0.00 -0.05 0.09 0.13 10 7 0.05 -0.01 -0.08 0.01 0.01 0.03 -0.01 0.01 0.05 11 6 0.00 0.01 0.03 0.01 -0.00 -0.01 0.02 0.00 0.01 12 6 -0.03 -0.01 0.02 -0.01 0.00 -0.01 -0.08 0.00 -0.01 13 6 0.00 -0.01 -0.06 0.10 0.03 0.04 0.19 0.02 0.03 14 6 0.01 0.04 -0.12 0.08 -0.06 0.10 0.12 -0.06 0.01 15 6 -0.11 -0.04 0.02 0.03 0.08 0.13 -0.03 -0.06 -0.02 16 6 -0.10 -0.04 -0.01 0.02 0.11 0.12 -0.10 -0.08 -0.04 17 6 0.21 0.00 -0.16 0.15 -0.02 -0.09 0.06 -0.04 -0.14 18 6 0.00 0.03 0.11 -0.12 -0.05 -0.10 0.09 0.06 0.21 19 6 0.08 -0.00 0.04 -0.09 -0.06 -0.11 0.15 0.34 0.05 20 6 0.03 -0.04 0.01 0.01 0.07 -0.06 -0.10 0.02 0.03 21 6 0.05 -0.02 -0.13 -0.08 -0.10 0.05 -0.04 0.07 0.01 22 6 0.17 -0.08 -0.09 0.20 -0.04 0.13 0.02 0.15 0.10 23 6 0.01 -0.04 0.05 0.03 0.05 -0.01 0.01 -0.03 -0.04 24 6 -0.04 -0.04 -0.00 -0.04 0.04 -0.02 0.01 -0.01 0.03 25 6 0.06 0.02 0.08 0.06 -0.01 -0.00 0.01 0.01 -0.02 26 6 -0.02 -0.00 0.09 0.01 -0.02 -0.03 0.01 0.01 -0.06 27 6 -0.02 0.01 0.07 -0.00 0.00 -0.04 0.01 -0.01 -0.05 28 6 0.09 0.02 -0.00 0.06 0.02 0.01 0.01 -0.01 0.01 29 6 -0.02 0.06 0.04 -0.00 -0.01 -0.02 0.01 -0.03 -0.03 30 6 -0.03 0.02 0.05 0.00 -0.03 -0.01 0.01 0.01 -0.04 31 6 -0.06 -0.11 -0.06 -0.06 0.01 0.01 -0.02 0.04 0.03 32 1 0.01 0.00 0.03 0.01 0.00 -0.01 0.03 0.00 0.01 33 1 -0.06 0.00 0.03 -0.03 -0.00 -0.03 -0.21 0.01 -0.03 34 1 -0.33 -0.03 0.08 -0.07 0.11 0.21 -0.22 -0.08 0.03 35 1 -0.32 0.07 0.42 -0.34 -0.14 0.03 -0.04 0.08 0.33 36 1 -0.05 -0.03 -0.07 -0.45 -0.09 -0.06 -0.13 0.09 -0.18 37 1 0.07 -0.09 -0.02 0.01 0.08 0.02 -0.03 -0.01 -0.02 38 1 -0.20 -0.03 0.06 -0.10 -0.04 -0.04 0.01 0.01 -0.08 39 1 -0.21 0.05 0.09 -0.12 -0.02 -0.07 0.02 -0.05 -0.08 40 1 -0.18 0.03 0.04 -0.11 -0.02 -0.07 0.00 -0.03 -0.03 41 1 -0.18 -0.03 -0.01 -0.10 -0.05 -0.03 -0.00 0.03 -0.03 42 1 0.09 -0.04 0.00 -0.03 0.08 -0.06 0.04 0.09 -0.10 43 1 -0.11 -0.09 -0.04 0.26 0.16 0.04 0.36 0.17 0.04 43 44 45 A A A Frequencies -- 649.7676 660.2256 672.3647 Red. masses -- 6.2265 6.8372 3.5171 Frc consts -- 1.5488 1.7560 0.9368 IR Inten -- 321.0309 139.9899 30.1844 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 0.05 -0.01 -0.04 0.05 -0.00 0.00 0.01 2 9 0.03 0.07 0.04 0.02 0.05 0.03 -0.01 -0.01 -0.02 3 9 0.05 -0.02 0.06 0.04 -0.01 0.04 -0.00 -0.00 -0.00 4 8 -0.02 -0.10 0.00 -0.01 -0.06 0.00 -0.01 -0.02 -0.01 5 1 0.00 -0.08 -0.34 0.01 -0.06 -0.18 -0.02 0.05 -0.09 6 7 0.02 0.01 0.03 0.03 0.00 0.02 -0.10 0.01 0.02 7 7 -0.04 0.01 0.01 -0.05 0.01 0.00 0.09 0.00 0.04 8 7 0.05 -0.00 -0.00 0.07 -0.00 0.00 -0.17 0.00 -0.04 9 7 -0.03 -0.02 0.02 0.03 -0.06 0.04 -0.16 -0.03 -0.04 10 7 0.00 0.02 -0.03 0.01 -0.05 0.00 -0.00 -0.01 -0.00 11 6 0.01 0.01 0.02 0.00 0.00 0.01 0.01 0.01 0.03 12 6 -0.05 0.00 0.02 -0.06 0.00 0.01 0.12 -0.01 0.04 13 6 -0.01 -0.02 -0.06 -0.01 -0.01 -0.03 -0.00 -0.01 -0.06 14 6 0.03 -0.05 -0.08 0.01 -0.02 -0.06 0.04 -0.02 0.01 15 6 0.04 0.03 -0.02 0.04 0.02 -0.03 -0.00 -0.00 0.02 16 6 -0.01 0.04 0.06 -0.01 0.02 0.03 0.00 0.00 0.00 17 6 0.05 -0.01 -0.00 0.04 -0.00 -0.00 -0.00 -0.01 -0.00 18 6 -0.08 -0.05 -0.07 -0.06 -0.03 -0.04 0.01 0.00 0.01 19 6 -0.02 -0.10 -0.10 -0.00 -0.08 -0.07 -0.00 0.03 0.00 20 6 -0.08 0.05 0.05 -0.07 0.03 0.05 0.01 0.00 -0.02 21 6 0.04 0.27 -0.14 0.02 0.18 -0.10 0.04 0.05 -0.01 22 6 0.01 0.24 -0.09 -0.02 0.15 -0.07 0.08 0.02 -0.00 23 6 -0.01 -0.08 0.03 0.01 -0.11 0.03 -0.03 -0.02 -0.00 24 6 0.04 -0.08 0.02 -0.04 -0.08 0.00 0.26 -0.00 0.06 25 6 -0.01 0.05 -0.02 0.01 -0.05 0.02 0.00 -0.00 0.00 26 6 -0.06 0.17 0.11 0.08 -0.20 -0.15 -0.07 -0.03 -0.03 27 6 -0.03 -0.02 0.17 0.04 0.02 -0.24 0.05 0.01 -0.02 28 6 -0.00 -0.04 0.02 0.01 0.05 -0.01 -0.07 -0.01 -0.02 29 6 0.04 -0.11 -0.09 -0.08 0.18 0.19 0.04 0.03 0.04 30 6 0.02 0.06 -0.17 -0.04 -0.04 0.29 -0.07 -0.01 0.02 31 6 0.02 -0.14 0.04 -0.02 0.21 -0.10 0.01 0.03 -0.01 32 1 0.01 -0.00 0.02 -0.00 -0.00 0.01 0.07 -0.00 0.04 33 1 -0.15 0.02 0.03 -0.19 0.02 0.00 0.45 -0.02 0.11 34 1 0.00 0.04 0.05 -0.03 0.02 0.04 0.03 0.00 -0.02 35 1 -0.16 -0.11 -0.04 -0.11 -0.07 -0.02 0.00 -0.00 0.01 36 1 0.13 0.30 -0.33 0.15 0.20 -0.20 -0.18 0.05 -0.09 37 1 -0.12 -0.07 0.03 0.06 -0.15 -0.01 -0.55 -0.04 -0.15 38 1 -0.03 0.18 0.05 0.04 -0.21 -0.10 0.09 -0.00 -0.00 39 1 0.01 -0.05 0.15 -0.01 0.05 -0.23 0.26 0.05 0.03 40 1 0.05 -0.12 -0.03 -0.11 0.18 0.15 0.24 0.07 0.08 41 1 0.03 0.10 -0.13 -0.06 -0.07 0.26 0.06 0.01 0.05 42 1 -0.10 0.01 -0.09 -0.06 0.01 -0.05 -0.01 -0.01 -0.09 43 1 0.04 0.07 -0.01 0.01 0.04 0.01 0.07 0.00 -0.11 46 47 48 A A A Frequencies -- 676.2812 698.2422 701.1685 Red. masses -- 3.7064 3.8253 5.9849 Frc consts -- 0.9987 1.0988 1.7336 IR Inten -- 9.2775 27.8855 78.0070 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.03 2 9 0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.04 -0.03 -0.05 3 9 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 4 8 0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.02 -0.06 -0.02 5 1 0.03 -0.07 0.01 -0.01 0.02 -0.00 -0.05 0.04 0.06 6 7 0.14 -0.02 -0.01 0.24 -0.01 0.05 -0.00 0.01 0.03 7 7 -0.11 0.00 -0.04 0.26 -0.00 0.04 -0.01 0.01 0.02 8 7 0.23 -0.01 0.05 -0.13 0.00 -0.03 -0.00 -0.00 -0.02 9 7 -0.13 -0.01 -0.04 0.01 -0.01 -0.00 0.07 -0.05 -0.03 10 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 11 6 -0.03 -0.00 -0.03 -0.27 0.01 -0.03 0.00 0.01 0.02 12 6 -0.17 0.01 -0.04 -0.08 0.01 0.01 -0.01 -0.01 0.02 13 6 -0.04 0.00 0.04 0.01 -0.01 -0.02 0.09 -0.00 -0.05 14 6 -0.05 0.02 -0.01 0.02 -0.00 0.01 0.07 -0.04 0.03 15 6 -0.06 0.01 0.03 0.02 -0.00 0.00 -0.26 0.02 0.30 16 6 0.02 -0.01 -0.02 -0.00 0.00 0.01 0.10 0.04 -0.02 17 6 -0.02 0.00 0.03 0.00 -0.00 -0.00 -0.10 -0.01 0.06 18 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.09 0.02 -0.06 19 6 -0.03 -0.01 0.02 0.01 0.01 -0.00 -0.12 0.08 0.09 20 6 0.07 -0.01 -0.05 -0.01 0.00 0.01 0.27 -0.04 -0.23 21 6 0.04 -0.02 0.04 -0.00 0.01 -0.01 -0.02 0.13 -0.06 22 6 0.05 -0.04 0.02 -0.00 0.00 -0.01 -0.01 0.06 -0.08 23 6 -0.03 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.03 0.01 24 6 0.20 0.02 0.05 -0.01 -0.00 -0.00 -0.07 -0.03 -0.04 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 26 6 -0.06 -0.02 -0.02 0.00 0.00 0.00 0.02 0.01 0.02 27 6 0.04 0.01 0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 28 6 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.03 0.01 0.01 29 6 0.04 0.01 0.01 -0.00 0.00 0.00 -0.02 0.01 0.02 30 6 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.00 0.03 31 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 32 1 -0.14 0.00 -0.04 -0.83 0.03 -0.11 0.01 0.00 0.02 33 1 -0.63 0.03 -0.12 -0.24 0.02 0.00 -0.00 0.00 0.04 34 1 0.07 -0.01 -0.05 -0.01 0.00 0.01 0.57 0.03 -0.27 35 1 0.04 -0.01 -0.04 -0.00 0.00 0.01 0.03 0.03 0.00 36 1 -0.07 -0.03 0.05 -0.02 0.01 -0.02 -0.14 0.14 -0.18 37 1 -0.41 0.00 -0.11 0.02 -0.00 0.00 0.13 -0.04 0.02 38 1 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.02 0.00 0.03 39 1 0.21 0.03 0.04 -0.01 0.00 0.00 -0.09 0.00 0.01 40 1 0.20 0.04 0.04 -0.01 -0.00 0.00 -0.09 -0.00 0.01 41 1 0.05 0.01 0.01 -0.00 0.00 0.00 -0.01 0.01 0.03 42 1 -0.02 -0.01 0.10 0.01 -0.01 -0.05 0.06 0.01 -0.09 43 1 -0.15 -0.02 0.11 0.04 -0.01 -0.05 0.16 0.04 -0.05 49 50 51 A A A Frequencies -- 729.2953 744.8706 775.0593 Red. masses -- 6.9690 3.1596 6.7604 Frc consts -- 2.1839 1.0329 2.3927 IR Inten -- 212.6843 3.8117 27.5803 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 0.04 -0.00 0.00 -0.00 0.00 -0.01 -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 -0.05 -0.00 -0.00 -0.00 -0.18 -0.16 -0.18 4 8 -0.01 -0.12 -0.08 0.00 -0.00 -0.00 0.03 0.04 0.02 5 1 -0.01 -0.15 -0.07 0.00 -0.01 -0.00 0.05 -0.07 -0.05 6 7 0.00 -0.03 -0.11 0.00 -0.00 -0.00 -0.01 0.01 0.06 7 7 0.01 -0.03 -0.09 -0.00 -0.00 -0.00 -0.02 0.03 0.03 8 7 -0.02 0.02 0.08 0.00 0.00 0.00 0.08 -0.01 -0.04 9 7 0.05 -0.16 -0.19 -0.03 -0.01 -0.02 0.00 0.03 0.03 10 7 0.01 -0.01 -0.04 0.02 0.00 0.00 -0.00 0.00 0.00 11 6 0.02 -0.04 -0.10 0.00 -0.00 -0.00 -0.00 0.02 0.05 12 6 0.02 0.04 -0.08 0.00 0.00 -0.00 -0.01 -0.02 0.04 13 6 -0.05 0.02 0.31 -0.02 -0.00 0.01 -0.15 -0.06 -0.19 14 6 -0.04 -0.03 0.21 -0.00 0.00 0.01 -0.02 0.01 -0.06 15 6 0.16 -0.01 0.03 0.01 0.00 -0.01 0.20 0.13 0.08 16 6 0.03 0.07 0.06 0.00 0.00 0.00 0.11 0.30 0.16 17 6 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 -0.03 -0.01 18 6 0.01 0.02 0.05 0.00 0.00 0.01 0.10 -0.03 0.13 19 6 0.04 0.08 0.00 0.00 0.01 0.00 0.08 -0.06 0.09 20 6 -0.07 -0.00 0.03 -0.01 0.00 0.00 0.02 -0.01 0.06 21 6 -0.02 0.27 0.12 0.02 0.01 0.02 0.01 -0.03 -0.03 22 6 0.05 -0.09 -0.14 -0.02 -0.01 -0.01 -0.02 0.02 0.01 23 6 -0.01 0.03 0.01 0.06 0.01 0.01 0.00 -0.02 0.00 24 6 0.00 0.02 -0.08 0.09 0.01 0.02 -0.01 -0.01 0.01 25 6 0.03 -0.01 -0.01 -0.23 -0.04 -0.05 0.00 0.00 0.00 26 6 -0.02 0.02 0.04 0.10 0.01 0.02 0.00 -0.00 -0.00 27 6 0.00 0.03 0.05 -0.12 -0.02 -0.02 0.00 -0.00 -0.00 28 6 -0.03 0.01 0.01 0.24 0.04 0.05 -0.01 -0.00 -0.00 29 6 0.01 0.00 0.04 -0.12 -0.02 -0.02 0.00 0.00 -0.00 30 6 -0.02 -0.03 0.04 0.11 0.02 0.03 -0.00 0.01 -0.00 31 6 0.02 -0.02 -0.03 -0.07 -0.01 -0.02 0.00 0.00 0.00 32 1 0.01 -0.01 -0.09 0.00 -0.00 -0.00 0.01 -0.01 0.03 33 1 0.06 -0.01 -0.17 -0.01 0.00 -0.01 -0.16 0.02 0.08 34 1 -0.07 0.07 0.16 -0.02 0.00 0.02 0.22 0.30 0.41 35 1 0.05 0.04 0.03 0.01 0.00 -0.00 0.16 0.14 0.20 36 1 0.05 0.26 0.22 -0.04 0.01 0.01 -0.10 -0.04 -0.03 37 1 0.05 0.03 0.01 -0.56 0.00 -0.13 0.01 -0.02 0.01 38 1 -0.06 0.00 0.09 0.42 0.07 0.08 -0.02 -0.00 -0.01 39 1 0.01 0.05 0.07 -0.22 -0.03 -0.04 -0.00 -0.01 -0.01 40 1 0.04 0.01 0.03 -0.25 -0.04 -0.05 -0.00 0.00 0.00 41 1 -0.04 -0.02 0.05 0.38 0.06 0.08 -0.02 0.00 -0.01 42 1 -0.21 0.08 0.25 -0.02 -0.00 0.01 -0.14 -0.07 -0.16 43 1 0.08 0.15 0.32 -0.02 0.00 0.01 -0.18 -0.03 -0.15 52 53 54 A A A Frequencies -- 786.7041 800.9735 810.6854 Red. masses -- 6.7621 3.6998 1.6354 Frc consts -- 2.4658 1.3985 0.6332 IR Inten -- 19.2151 46.8992 70.9128 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.04 0.00 -0.02 0.00 0.01 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 -0.02 -0.01 -0.02 -0.04 -0.03 -0.03 0.00 0.00 0.00 4 8 0.01 0.07 0.03 0.00 0.06 0.04 -0.00 -0.01 -0.01 5 1 0.01 0.06 0.00 0.01 0.06 0.04 -0.00 -0.02 -0.02 6 7 0.01 -0.01 -0.04 0.01 -0.02 -0.08 -0.00 0.00 0.01 7 7 0.01 -0.02 -0.02 0.03 -0.04 -0.04 -0.00 0.01 0.01 8 7 -0.04 0.01 0.04 -0.08 0.02 0.07 0.01 -0.00 -0.01 9 7 -0.04 0.16 0.04 -0.04 0.02 0.03 -0.03 -0.01 -0.01 10 7 0.05 -0.06 -0.17 -0.01 0.02 0.06 0.01 -0.00 -0.00 11 6 0.00 -0.01 -0.03 0.00 -0.03 -0.06 -0.00 0.00 0.01 12 6 0.00 0.01 -0.03 0.00 0.03 -0.05 0.00 -0.01 0.01 13 6 -0.00 0.04 0.12 -0.00 0.06 0.24 0.01 -0.01 -0.04 14 6 -0.01 -0.01 -0.03 0.00 -0.02 -0.08 -0.00 0.00 0.01 15 6 -0.01 0.02 0.00 -0.03 0.04 0.02 0.00 -0.01 0.00 16 6 -0.00 0.02 0.01 -0.02 0.06 0.04 0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 18 6 0.02 -0.00 0.01 0.04 -0.01 0.00 -0.01 0.00 -0.00 19 6 0.00 -0.02 0.01 0.00 -0.04 0.02 -0.00 0.00 -0.00 20 6 0.02 0.00 0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.15 -0.07 0.00 -0.10 -0.17 -0.02 0.02 0.02 22 6 0.01 0.10 0.06 0.05 0.10 -0.01 0.03 -0.02 0.01 23 6 -0.00 -0.15 -0.04 -0.05 -0.04 -0.01 -0.17 0.01 -0.04 24 6 0.07 -0.08 -0.13 0.04 -0.02 0.05 0.11 0.01 0.03 25 6 0.04 -0.07 -0.18 -0.03 0.02 0.06 -0.04 -0.01 -0.01 26 6 -0.04 0.29 0.00 0.01 -0.10 -0.00 0.00 0.01 -0.00 27 6 -0.04 0.21 -0.00 0.00 -0.08 0.00 -0.03 0.00 -0.01 28 6 -0.02 0.04 0.10 0.03 -0.01 -0.03 0.06 0.01 0.01 29 6 -0.01 -0.16 0.15 -0.01 0.07 -0.04 -0.04 -0.01 -0.00 30 6 -0.01 -0.18 0.19 -0.00 0.09 -0.06 -0.01 -0.01 0.00 31 6 0.03 -0.05 -0.13 -0.02 0.02 0.04 -0.02 -0.00 -0.01 32 1 -0.01 0.01 -0.02 -0.02 0.02 -0.04 0.00 -0.00 0.01 33 1 0.09 -0.02 -0.07 0.20 -0.03 -0.12 -0.03 0.00 0.02 34 1 0.08 0.02 -0.02 0.34 0.05 -0.10 -0.04 -0.00 0.01 35 1 0.00 0.02 0.04 -0.08 0.03 0.14 0.01 -0.00 -0.02 36 1 0.21 -0.14 -0.13 0.46 -0.09 -0.25 0.02 0.02 0.06 37 1 0.02 -0.08 0.06 0.21 -0.07 0.01 0.88 0.03 0.23 38 1 -0.08 0.25 0.25 0.10 -0.07 -0.09 0.17 0.04 0.05 39 1 0.00 0.10 -0.11 0.02 -0.04 0.05 0.07 0.01 0.00 40 1 0.02 -0.14 0.01 0.02 0.07 0.04 0.12 0.01 0.02 41 1 -0.08 0.07 0.39 0.10 0.02 -0.11 0.23 0.04 0.06 42 1 0.01 0.03 0.16 -0.01 0.06 0.29 0.01 -0.01 -0.05 43 1 -0.06 -0.01 0.12 -0.08 0.01 0.25 0.03 0.00 -0.04 55 56 57 A A A Frequencies -- 846.4161 850.6988 862.1322 Red. masses -- 1.4645 1.3348 1.7631 Frc consts -- 0.6182 0.5692 0.7721 IR Inten -- 164.1707 12.3479 486.8972 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 -0.01 -0.00 0.02 2 9 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.02 4 8 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.00 5 1 -0.01 -0.00 0.06 -0.00 -0.01 -0.00 0.00 0.06 0.02 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 -0.01 -0.02 0.01 0.00 -0.00 -0.04 -0.01 0.00 14 6 0.01 0.01 0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 15 6 0.03 0.00 -0.06 -0.01 0.00 -0.00 0.02 -0.04 0.04 16 6 -0.14 -0.01 0.08 0.01 0.00 -0.01 -0.03 -0.00 0.05 17 6 0.04 -0.00 -0.03 -0.01 -0.00 0.00 0.09 0.01 -0.05 18 6 0.03 0.01 -0.02 0.01 -0.00 0.00 -0.15 0.02 0.07 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.01 20 6 -0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.04 -0.03 21 6 -0.01 0.02 0.03 -0.01 0.00 -0.00 0.04 -0.02 -0.00 22 6 -0.00 -0.03 0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 23 6 -0.00 0.02 0.02 0.01 -0.00 0.01 0.01 -0.03 -0.05 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 0.01 -0.00 -0.02 25 6 0.00 0.00 -0.00 0.05 0.01 0.01 -0.00 -0.00 -0.00 26 6 -0.01 0.01 -0.01 -0.11 -0.02 -0.02 -0.00 -0.01 0.01 27 6 -0.01 0.01 -0.01 -0.09 -0.01 -0.02 -0.01 -0.02 0.02 28 6 0.00 0.00 0.01 0.03 0.01 0.01 0.00 -0.00 -0.00 29 6 0.00 -0.02 0.00 0.04 0.01 0.01 0.00 0.02 0.00 30 6 0.00 -0.02 0.01 0.03 0.00 0.01 0.01 0.02 -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 0.00 -0.00 -0.00 33 1 -0.06 0.01 0.01 0.01 -0.00 0.00 -0.04 0.01 -0.01 34 1 0.80 -0.03 -0.47 -0.06 0.00 0.04 0.22 -0.01 -0.13 35 1 -0.18 0.03 0.17 -0.01 -0.00 0.01 0.63 -0.00 -0.61 36 1 -0.02 0.02 0.09 0.03 0.00 0.01 -0.22 -0.01 -0.10 37 1 -0.01 0.04 0.04 0.00 0.01 0.03 0.08 -0.05 -0.07 38 1 0.03 0.02 0.02 0.62 0.11 0.13 0.05 -0.01 0.00 39 1 0.04 0.01 -0.01 0.60 0.10 0.12 0.04 0.01 0.04 40 1 -0.01 -0.02 -0.02 -0.28 -0.05 -0.06 -0.06 0.01 0.01 41 1 -0.01 -0.01 0.01 -0.28 -0.05 -0.05 -0.05 0.01 -0.02 42 1 -0.03 -0.01 -0.03 0.01 0.00 -0.00 -0.07 -0.01 0.03 43 1 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.05 -0.01 0.01 58 59 60 A A A Frequencies -- 866.1844 871.6839 874.0624 Red. masses -- 1.5182 1.6724 2.5395 Frc consts -- 0.6711 0.7487 1.1431 IR Inten -- 46.2440 62.7191 308.1013 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.02 2 9 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.02 0.04 3 9 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.04 -0.03 -0.03 4 8 -0.01 -0.03 0.00 -0.00 -0.02 0.00 -0.03 -0.10 0.00 5 1 -0.00 -0.04 0.01 -0.00 -0.03 0.01 -0.02 -0.18 0.03 6 7 0.04 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.00 7 7 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 8 7 0.04 -0.00 0.00 -0.01 0.00 -0.00 -0.04 -0.00 -0.01 9 7 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.02 -0.03 -0.01 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 6 -0.18 0.00 -0.02 0.02 -0.00 0.00 0.06 -0.02 0.01 13 6 0.03 0.01 -0.02 0.03 0.02 0.00 0.15 0.08 -0.00 14 6 -0.02 0.01 -0.01 -0.02 0.01 -0.00 -0.08 0.04 -0.01 15 6 -0.01 0.02 -0.02 -0.02 0.02 -0.01 -0.07 0.08 -0.07 16 6 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.02 0.05 -0.03 17 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.04 18 6 -0.01 -0.01 0.03 -0.02 -0.01 0.03 -0.03 -0.06 0.11 19 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.07 0.02 20 6 0.01 0.01 0.00 0.01 0.01 -0.00 0.05 0.03 0.01 21 6 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.07 0.03 -0.00 22 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.03 -0.02 0.01 23 6 -0.00 0.01 0.01 0.04 0.00 0.03 -0.02 0.04 0.05 24 6 -0.00 0.00 0.01 -0.08 -0.00 -0.02 0.03 0.01 0.04 25 6 0.00 0.00 0.00 0.12 0.02 0.03 -0.04 -0.00 -0.00 26 6 -0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.02 0.02 -0.00 27 6 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.02 -0.02 28 6 0.00 0.00 0.00 0.08 0.01 0.02 -0.03 -0.00 -0.00 29 6 -0.00 -0.01 -0.00 -0.10 -0.02 -0.02 0.04 -0.02 0.01 30 6 -0.00 -0.01 0.00 -0.09 -0.02 -0.02 0.03 -0.01 0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 0.01 0.00 0.00 32 1 0.10 -0.01 0.01 -0.01 0.01 0.00 -0.05 0.02 0.01 33 1 0.95 -0.08 0.09 -0.10 0.00 -0.01 -0.28 0.00 -0.03 34 1 0.05 0.01 -0.01 0.02 0.01 0.00 0.07 0.05 0.03 35 1 0.11 -0.00 -0.08 0.14 -0.00 -0.10 0.46 -0.01 -0.28 36 1 0.00 0.01 0.04 0.08 0.00 0.02 0.43 0.02 0.16 37 1 -0.02 0.02 0.02 -0.16 0.01 -0.01 -0.07 0.06 0.07 38 1 -0.00 0.01 0.00 0.15 0.03 0.03 -0.09 -0.00 -0.01 39 1 -0.00 0.00 -0.01 0.17 0.03 0.03 -0.10 -0.02 -0.05 40 1 0.03 -0.00 -0.00 0.68 0.11 0.14 -0.22 -0.06 -0.07 41 1 0.02 -0.00 0.01 0.54 0.08 0.11 -0.17 -0.05 -0.03 42 1 0.06 0.00 -0.01 0.07 0.01 0.00 0.32 0.03 -0.00 43 1 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.07 -0.05 -0.06 61 62 63 A A A Frequencies -- 901.0129 902.7464 910.3960 Red. masses -- 1.9037 1.4562 5.0398 Frc consts -- 0.9106 0.6992 2.4611 IR Inten -- 252.1159 24.6283 55.1913 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.02 0.00 -0.00 -0.01 0.03 -0.01 -0.10 2 9 -0.02 -0.01 -0.03 0.01 0.00 0.01 -0.02 -0.01 -0.02 3 9 0.02 0.02 0.02 -0.01 -0.00 -0.01 0.01 0.01 0.02 4 8 0.01 0.06 -0.01 -0.00 -0.02 0.00 0.02 0.10 0.01 5 1 0.03 -0.07 0.03 -0.01 0.02 -0.01 0.02 0.13 -0.01 6 7 0.01 0.00 0.03 0.03 -0.01 -0.01 0.00 -0.01 -0.01 7 7 0.01 0.03 -0.00 0.03 -0.01 0.01 0.00 0.02 -0.01 8 7 0.03 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.01 9 7 -0.02 0.00 -0.02 0.01 0.00 0.01 -0.01 -0.17 0.05 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 11 6 -0.07 0.01 0.00 -0.17 0.00 -0.02 -0.00 -0.01 -0.01 12 6 -0.01 -0.02 0.01 0.03 0.00 -0.00 0.00 0.02 -0.00 13 6 0.02 -0.04 -0.05 -0.00 0.02 0.02 -0.09 -0.08 0.04 14 6 -0.04 -0.02 0.06 0.01 0.01 -0.02 0.08 -0.07 -0.03 15 6 0.05 -0.05 0.04 -0.02 0.02 -0.01 0.01 -0.04 0.07 16 6 0.02 -0.02 0.04 -0.01 0.01 -0.01 0.04 -0.03 0.02 17 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 18 6 -0.03 0.04 -0.04 0.01 -0.01 0.01 -0.05 0.04 -0.00 19 6 -0.00 0.03 -0.01 0.00 -0.01 0.00 -0.00 0.04 -0.01 20 6 -0.02 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 21 6 -0.16 -0.01 -0.03 0.05 0.00 0.01 -0.02 0.02 -0.12 22 6 0.06 0.00 0.02 -0.02 0.00 -0.01 0.02 0.01 -0.02 23 6 0.03 -0.01 -0.05 -0.01 0.00 0.01 -0.05 0.18 0.21 24 6 0.01 -0.00 -0.03 -0.00 0.00 0.01 -0.06 0.05 0.21 25 6 0.00 -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 0.08 -0.04 27 6 0.00 -0.01 0.02 -0.00 0.00 -0.01 0.02 0.11 -0.14 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.02 29 6 -0.00 0.02 0.00 0.00 -0.01 -0.00 0.03 -0.17 -0.01 30 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.10 0.03 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 32 1 0.37 -0.04 0.04 0.93 -0.04 0.13 0.02 -0.02 -0.01 33 1 -0.01 -0.00 0.03 -0.13 0.01 -0.03 -0.01 0.03 -0.00 34 1 0.05 -0.03 -0.02 -0.01 0.01 0.00 -0.10 -0.03 0.06 35 1 -0.04 0.02 -0.04 0.01 -0.01 0.02 0.16 0.02 -0.20 36 1 0.83 -0.02 0.15 -0.23 0.01 -0.05 0.26 0.04 -0.25 37 1 -0.11 -0.03 -0.11 0.03 0.01 0.03 -0.12 0.26 0.32 38 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.03 0.08 0.01 39 1 -0.02 -0.00 0.03 0.00 0.00 -0.01 -0.01 0.01 -0.23 40 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 0.04 -0.16 -0.15 41 1 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.03 42 1 -0.03 -0.01 -0.13 0.02 0.01 0.05 -0.32 -0.01 -0.02 43 1 0.09 0.02 -0.05 -0.03 -0.01 0.01 0.03 0.09 0.11 64 65 66 A A A Frequencies -- 939.1096 951.1758 978.1029 Red. masses -- 3.6090 3.5825 6.8301 Frc consts -- 1.8753 1.9097 3.8499 IR Inten -- 900.1331 69.7420 12.3771 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.06 0.02 0.01 -0.08 0.00 -0.00 -0.00 2 9 0.03 0.02 0.04 -0.04 -0.03 -0.06 0.00 0.00 0.00 3 9 -0.02 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 4 8 0.03 0.08 -0.01 -0.03 -0.08 -0.00 0.00 0.01 0.00 5 1 0.05 0.01 -0.08 -0.05 0.02 0.00 0.01 -0.03 -0.00 6 7 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.03 0.37 0.30 7 7 0.00 0.06 -0.03 -0.00 -0.06 0.02 0.02 -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 0.01 0.11 -0.07 0.00 0.10 -0.04 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 -0.00 -0.00 0.00 0.01 0.00 0.04 0.14 -0.31 12 6 -0.01 0.03 0.01 0.00 -0.03 -0.01 -0.02 -0.14 0.17 13 6 -0.02 -0.18 0.02 -0.03 0.17 -0.04 0.00 -0.03 0.05 14 6 0.04 -0.07 0.11 -0.01 0.05 -0.02 -0.02 -0.01 -0.00 15 6 -0.08 0.07 -0.07 0.08 -0.06 0.06 -0.00 -0.00 0.00 16 6 -0.04 -0.01 -0.07 0.05 -0.08 0.08 -0.00 0.00 -0.00 17 6 -0.02 -0.02 -0.02 0.03 0.01 0.04 -0.00 -0.00 0.00 18 6 0.02 -0.03 0.06 -0.04 0.10 -0.06 0.00 -0.00 0.00 19 6 -0.00 -0.02 0.01 0.00 0.05 -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 -0.02 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 -0.14 0.21 -0.06 -0.13 0.25 -0.00 0.00 0.00 24 6 0.02 -0.03 -0.09 0.02 -0.01 -0.05 -0.00 0.00 0.01 25 6 0.01 -0.01 -0.05 0.00 -0.00 -0.02 -0.00 0.00 0.00 26 6 -0.00 -0.04 0.02 -0.00 -0.03 0.01 0.00 0.00 -0.00 27 6 0.01 -0.05 0.05 0.01 -0.03 0.02 -0.00 0.00 -0.00 28 6 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 -0.01 0.07 0.01 -0.00 0.03 0.00 0.00 -0.00 -0.00 30 6 -0.00 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.02 -0.07 -0.04 -0.03 0.06 0.03 0.10 -0.11 -0.45 33 1 0.02 0.05 0.06 -0.01 -0.06 -0.06 -0.03 -0.42 -0.32 34 1 -0.06 -0.01 -0.06 0.04 -0.08 0.10 -0.00 0.00 -0.00 35 1 0.18 -0.00 -0.05 -0.06 0.10 -0.05 -0.00 -0.01 0.00 36 1 0.01 0.01 0.01 0.05 -0.00 0.01 -0.07 -0.00 -0.06 37 1 -0.09 0.00 0.42 -0.12 0.02 0.48 0.01 0.00 0.00 38 1 -0.00 -0.05 0.07 0.01 -0.03 0.08 -0.01 0.00 -0.00 39 1 -0.07 -0.03 0.07 -0.08 -0.03 0.02 0.01 0.00 -0.00 40 1 -0.04 0.06 0.05 -0.02 0.03 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 -0.45 -0.01 -0.27 0.40 -0.01 0.27 -0.01 -0.01 -0.02 43 1 0.37 0.27 0.15 -0.38 -0.26 -0.18 -0.02 0.01 0.12 67 68 69 A A A Frequencies -- 983.8526 1001.3005 1005.8937 Red. masses -- 1.3432 1.3422 2.9941 Frc consts -- 0.7660 0.7929 1.7849 IR Inten -- 4.5631 0.8161 324.4326 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 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.05 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.12 0.62 0.01 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 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 0.00 -0.00 0.00 -0.00 0.00 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 -0.00 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 -0.01 -0.01 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.19 0.08 -0.05 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.25 -0.04 0.13 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 -0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.01 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.01 -0.02 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 0.02 23 6 -0.00 -0.00 0.01 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 -0.01 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.01 -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 -0.02 -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 0.01 0.00 -0.00 -0.12 -0.02 -0.02 0.00 -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 -0.02 0.07 0.03 33 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.04 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.12 0.01 -0.15 35 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.11 -0.05 -0.02 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.29 0.00 0.00 37 1 -0.03 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.06 38 1 -0.64 -0.12 -0.11 -0.05 -0.01 -0.01 0.01 0.01 -0.01 39 1 0.70 0.12 0.14 0.06 0.00 0.01 -0.01 -0.01 0.01 40 1 0.07 0.01 0.02 -0.63 -0.10 -0.13 0.02 0.02 0.01 41 1 -0.07 -0.01 -0.02 0.72 0.10 0.14 -0.02 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.08 -0.06 0.30 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.30 -0.20 -0.24 70 71 72 A A A Frequencies -- 1031.1490 1037.4230 1039.1882 Red. masses -- 3.9774 2.9737 3.1548 Frc consts -- 2.4917 1.8856 2.0073 IR Inten -- 1458.2443 23.9390 67.2326 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 0.00 2 9 0.03 0.03 0.04 0.00 0.00 0.01 0.00 0.00 0.01 3 9 0.05 0.05 0.05 0.01 0.01 0.01 -0.00 -0.01 -0.01 4 8 0.00 0.03 0.00 -0.00 0.05 -0.00 -0.00 0.11 -0.01 5 1 0.00 -0.03 0.15 0.03 -0.10 0.01 0.07 -0.25 -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 -0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.05 0.02 8 7 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.03 0.03 -0.01 9 7 -0.00 0.03 -0.01 0.00 -0.05 0.00 0.02 -0.07 -0.04 10 7 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 12 6 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 13 6 0.01 0.03 -0.01 0.02 0.03 -0.02 0.05 0.09 -0.06 14 6 -0.03 -0.02 -0.05 -0.06 -0.05 0.05 -0.15 -0.15 0.25 15 6 0.07 -0.16 0.08 0.02 -0.03 0.00 0.01 0.02 -0.05 16 6 -0.06 0.27 -0.08 -0.01 0.05 -0.01 -0.02 -0.01 0.00 17 6 -0.05 -0.00 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.01 18 6 0.06 -0.23 0.06 0.02 -0.04 0.01 0.02 -0.00 0.01 19 6 -0.02 0.11 -0.04 -0.00 0.03 -0.01 -0.00 0.00 0.00 20 6 -0.07 -0.13 -0.06 -0.02 -0.02 -0.01 -0.01 0.03 0.00 21 6 -0.01 0.02 0.03 0.02 -0.01 -0.01 0.07 -0.05 -0.03 22 6 0.00 -0.03 -0.01 -0.01 0.03 0.01 -0.01 0.09 -0.01 23 6 -0.01 -0.06 0.06 -0.01 0.04 0.02 -0.00 0.04 -0.00 24 6 0.00 0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.02 -0.01 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.00 26 6 0.01 -0.05 0.01 -0.02 0.18 -0.05 0.01 -0.07 0.02 27 6 -0.00 0.04 -0.02 0.01 -0.17 0.09 -0.00 0.05 -0.03 28 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 -0.00 0.01 0.01 29 6 0.01 -0.05 0.01 -0.02 0.19 -0.05 0.00 -0.06 0.02 30 6 -0.00 0.04 -0.02 0.01 -0.16 0.09 -0.00 0.06 -0.03 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 0.01 -0.01 0.03 0.02 -0.02 0.09 0.05 33 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 34 1 -0.12 0.28 -0.43 -0.01 0.05 -0.09 0.05 -0.02 -0.04 35 1 -0.12 -0.57 -0.02 -0.04 -0.11 0.01 -0.04 0.01 0.07 36 1 0.06 0.02 0.06 -0.05 0.01 -0.21 -0.17 0.00 -0.61 37 1 -0.04 -0.03 0.12 -0.01 0.09 0.08 0.00 0.09 0.07 38 1 -0.02 -0.07 0.12 0.01 0.23 -0.32 -0.01 -0.09 0.15 39 1 -0.02 0.11 0.02 0.09 -0.41 -0.09 -0.03 0.14 0.04 40 1 -0.01 -0.07 0.07 0.04 0.25 -0.33 -0.02 -0.08 0.14 41 1 -0.02 0.11 0.04 0.07 -0.42 -0.11 -0.03 0.15 0.03 42 1 0.03 0.01 0.05 0.07 0.01 0.05 0.22 0.00 0.14 43 1 -0.06 -0.06 -0.04 0.00 -0.06 -0.10 0.05 -0.16 -0.32 73 74 75 A A A Frequencies -- 1053.8979 1100.6823 1158.2374 Red. masses -- 4.2703 2.1825 1.3778 Frc consts -- 2.7945 1.5578 1.0890 IR Inten -- 61.0554 28.2116 14.7927 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 0.01 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 -0.03 0.10 0.00 -0.01 0.04 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 0.03 0.38 -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 -0.01 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 -0.02 0.07 0.06 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.01 0.01 0.05 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 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 0.01 -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 0.02 -0.00 -0.02 0.05 0.07 0.01 -0.02 -0.02 23 6 -0.00 0.01 -0.00 0.01 0.12 -0.04 0.01 -0.02 -0.02 24 6 -0.00 -0.01 0.00 0.02 -0.08 -0.07 -0.00 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.04 -0.07 -0.14 -0.01 -0.03 0.06 26 6 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.02 0.06 0.05 27 6 0.00 -0.00 -0.00 -0.00 -0.02 0.04 0.01 0.03 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 -0.00 0.00 0.00 -0.02 0.08 0.04 -0.02 0.03 0.05 30 6 0.00 0.00 -0.00 -0.00 0.05 -0.05 0.02 0.00 -0.07 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 32 1 -0.01 -0.47 -0.18 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 -0.02 -0.47 -0.33 0.00 0.02 0.01 0.00 -0.00 -0.00 34 1 -0.02 0.01 -0.04 -0.00 0.01 0.01 -0.01 -0.00 -0.02 35 1 -0.01 -0.02 0.01 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 -0.02 -0.01 -0.15 0.01 -0.02 0.04 -0.01 0.00 0.02 37 1 0.00 0.02 0.02 -0.15 0.59 0.55 -0.00 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.07 -0.08 0.34 -0.06 0.03 0.32 39 1 0.00 -0.00 -0.00 0.00 -0.04 0.03 0.11 -0.27 -0.33 40 1 -0.00 0.00 0.01 -0.06 0.05 0.24 -0.10 -0.04 0.52 41 1 -0.00 -0.00 -0.00 -0.02 0.14 0.02 0.15 -0.43 -0.42 42 1 0.14 0.01 0.15 -0.02 0.00 -0.03 0.00 -0.00 0.00 43 1 -0.22 -0.02 0.15 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1176.0095 1179.6366 1185.2875 Red. masses -- 1.6722 1.9829 2.0598 Frc consts -- 1.3626 1.6257 1.7050 IR Inten -- 87.1792 10.9553 236.0477 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 -0.02 -0.02 -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 -0.06 -0.01 -0.00 0.03 0.00 -0.00 0.02 0.00 5 1 -0.04 0.15 0.02 0.02 -0.08 -0.01 0.02 -0.09 0.05 6 7 0.00 -0.04 -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 0.02 -0.08 -0.00 0.00 -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 0.07 -0.05 0.02 0.16 -0.06 0.00 0.00 -0.00 12 6 -0.00 0.04 0.04 -0.02 -0.16 0.06 -0.00 -0.01 0.00 13 6 -0.02 -0.03 0.00 0.00 0.02 0.05 0.00 0.01 0.00 14 6 -0.02 0.11 0.09 0.02 -0.05 -0.05 -0.02 -0.03 -0.03 15 6 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 0.05 16 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.04 -0.02 17 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.04 0.04 0.06 18 6 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.04 -0.00 -0.05 19 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 0.01 20 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.15 0.10 0.16 21 6 0.01 -0.06 -0.03 -0.00 0.03 0.01 0.00 0.00 -0.01 22 6 -0.00 0.04 -0.00 0.00 -0.02 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 -0.00 -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 0.01 0.17 -0.01 0.00 0.61 0.17 0.00 0.01 0.01 33 1 -0.02 0.28 0.48 -0.05 0.09 0.54 -0.00 -0.01 0.01 34 1 -0.10 0.01 -0.19 0.05 -0.00 0.11 -0.32 -0.03 -0.55 35 1 -0.01 -0.05 0.00 0.01 0.05 0.01 -0.23 -0.55 -0.27 36 1 0.03 -0.04 -0.26 -0.01 0.02 0.13 -0.05 -0.02 0.20 37 1 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.02 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 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.01 41 1 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 42 1 0.33 -0.04 -0.43 -0.22 0.03 0.31 0.02 0.00 0.04 43 1 -0.26 0.07 0.32 0.09 -0.02 -0.06 0.02 0.02 -0.01 79 80 81 A A A Frequencies -- 1217.2917 1218.4690 1240.6511 Red. masses -- 1.3349 1.6249 2.3117 Frc consts -- 1.1654 1.4214 2.0964 IR Inten -- 3.8917 13.4967 79.0120 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 0.02 0.02 0.03 0.05 0.05 0.06 3 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.02 -0.02 -0.02 4 8 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 0.03 0.00 5 1 -0.00 0.04 -0.01 -0.02 0.14 -0.06 0.03 -0.16 0.02 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.05 -0.04 7 7 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.04 8 7 -0.00 -0.01 0.00 -0.00 -0.03 0.01 0.00 -0.04 -0.03 9 7 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 10 7 -0.01 0.02 0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.01 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 14 6 0.00 -0.01 -0.00 0.00 -0.03 0.02 -0.01 -0.06 -0.04 15 6 -0.01 -0.01 -0.01 -0.04 -0.03 -0.05 0.08 -0.04 0.10 16 6 0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.02 -0.04 -0.02 17 6 -0.01 -0.01 -0.01 -0.05 -0.03 -0.06 -0.09 -0.13 -0.12 18 6 -0.01 0.00 -0.01 -0.05 0.02 -0.07 -0.03 -0.03 -0.03 19 6 0.01 0.02 0.01 0.05 0.08 0.05 -0.03 0.07 -0.05 20 6 0.01 -0.02 0.02 0.06 -0.07 0.09 0.06 0.06 0.06 21 6 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 0.01 0.01 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 23 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 24 6 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 26 6 0.00 0.03 -0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.01 27 6 -0.01 0.03 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.01 28 6 0.03 -0.04 -0.12 -0.01 0.01 0.03 -0.01 0.01 0.03 29 6 -0.00 -0.02 0.03 -0.00 0.01 -0.00 -0.00 0.00 0.01 30 6 0.01 -0.05 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.01 31 6 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 32 1 0.00 -0.01 -0.01 0.00 -0.05 -0.04 0.01 -0.37 -0.20 33 1 -0.00 0.02 0.02 -0.01 0.06 0.08 -0.02 0.20 0.36 34 1 0.08 0.00 0.14 0.37 0.01 0.64 -0.04 -0.05 -0.08 35 1 -0.04 -0.08 -0.04 -0.23 -0.40 -0.22 0.20 0.61 0.19 36 1 0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.03 -0.00 0.12 37 1 -0.00 0.02 0.02 0.01 -0.03 -0.03 0.01 -0.03 -0.04 38 1 0.05 0.08 -0.34 -0.01 -0.02 0.08 0.01 -0.00 -0.05 39 1 -0.16 0.51 0.40 0.04 -0.13 -0.11 -0.00 0.00 0.01 40 1 -0.09 -0.11 0.51 0.02 0.03 -0.12 -0.00 0.01 0.00 41 1 0.06 -0.25 -0.14 -0.01 0.05 0.03 0.01 -0.03 -0.04 42 1 0.02 -0.00 -0.02 0.12 -0.02 -0.09 0.12 0.01 -0.01 43 1 -0.02 0.00 0.02 -0.06 0.01 0.06 -0.13 -0.02 0.07 82 83 84 A A A Frequencies -- 1243.5790 1245.4909 1258.3788 Red. masses -- 2.9155 1.8402 2.0912 Frc consts -- 2.6565 1.6819 1.9510 IR Inten -- 35.0298 107.2046 184.2438 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 2 9 -0.02 -0.02 -0.03 0.02 0.02 0.03 0.00 -0.00 0.00 3 9 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 4 8 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 5 1 -0.00 0.04 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.01 6 7 0.01 0.04 -0.02 -0.01 -0.09 0.05 0.00 0.03 -0.01 7 7 -0.00 0.00 0.03 0.01 0.00 -0.08 -0.00 -0.02 0.03 8 7 0.00 -0.02 -0.03 -0.01 0.03 0.07 0.01 0.02 -0.04 9 7 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.01 -0.06 -0.04 10 7 0.02 -0.03 -0.09 0.01 -0.01 -0.03 0.01 -0.01 -0.03 11 6 0.00 -0.01 -0.01 -0.00 0.03 0.01 -0.00 -0.01 0.01 12 6 -0.00 -0.01 -0.00 0.01 0.04 0.01 -0.00 -0.03 -0.01 13 6 0.00 0.01 0.02 0.01 -0.03 -0.04 -0.01 -0.01 0.02 14 6 0.01 -0.04 -0.03 -0.01 0.04 0.01 0.00 0.07 0.03 15 6 -0.03 0.01 -0.04 0.04 -0.02 0.04 -0.01 0.00 -0.01 16 6 0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 17 6 0.04 0.05 0.06 -0.04 -0.06 -0.06 -0.00 0.01 -0.00 18 6 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 19 6 0.01 -0.04 0.01 -0.01 0.04 -0.01 0.00 -0.00 0.00 20 6 -0.03 -0.01 -0.04 0.03 0.01 0.04 -0.01 -0.02 -0.01 21 6 -0.00 0.03 0.02 0.00 -0.02 -0.01 -0.01 -0.08 0.01 22 6 -0.01 -0.04 0.04 -0.00 0.03 0.00 0.01 0.14 -0.02 23 6 -0.02 0.06 0.07 -0.00 0.01 0.02 0.02 -0.08 -0.06 24 6 -0.00 0.01 0.02 0.00 0.00 -0.00 0.02 0.02 -0.06 25 6 0.02 -0.03 -0.10 0.00 0.00 -0.01 -0.04 0.09 0.12 26 6 0.03 -0.08 -0.08 0.01 -0.03 -0.03 0.01 -0.03 -0.02 27 6 -0.02 0.02 0.09 -0.01 0.01 0.03 -0.00 0.02 -0.01 28 6 -0.06 0.09 0.24 -0.03 0.04 0.09 -0.02 0.03 0.08 29 6 -0.02 0.04 0.08 -0.01 0.01 0.03 0.01 -0.05 0.00 30 6 0.02 0.00 -0.10 0.01 0.00 -0.03 -0.00 0.01 0.01 31 6 0.01 -0.01 -0.04 0.00 -0.01 -0.01 0.00 -0.00 -0.01 32 1 0.01 -0.23 -0.12 -0.01 0.57 0.30 -0.00 -0.15 -0.07 33 1 -0.02 0.12 0.23 0.04 -0.27 -0.54 -0.00 0.04 0.12 34 1 -0.02 0.02 -0.03 0.01 -0.02 0.01 0.03 0.00 0.05 35 1 -0.04 -0.18 -0.05 0.05 0.19 0.05 -0.03 -0.05 -0.01 36 1 0.05 0.05 -0.18 -0.01 -0.03 0.03 -0.09 -0.12 0.34 37 1 0.09 -0.23 -0.32 0.01 -0.03 -0.04 -0.12 0.30 0.45 38 1 0.09 -0.03 -0.43 0.04 -0.01 -0.20 0.04 0.01 -0.27 39 1 -0.04 0.06 0.14 -0.01 0.03 0.05 -0.01 0.05 0.02 40 1 -0.03 0.04 0.12 -0.00 0.01 -0.01 0.06 -0.00 -0.26 41 1 0.12 -0.29 -0.35 0.05 -0.15 -0.16 0.10 -0.33 -0.25 42 1 -0.01 0.01 0.04 0.03 -0.02 -0.12 -0.16 0.01 0.12 43 1 -0.04 -0.02 0.02 -0.00 0.03 0.03 0.15 0.00 -0.10 85 86 87 A A A Frequencies -- 1280.7611 1291.9859 1305.2299 Red. masses -- 2.7121 2.9745 1.5925 Frc consts -- 2.6212 2.9254 1.5985 IR Inten -- 112.2614 210.2058 62.3934 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.00 2 9 0.01 0.01 0.01 0.01 0.01 0.02 0.00 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 0.06 -0.01 0.07 -0.63 -0.03 -0.10 0.71 0.04 6 7 0.00 0.03 0.01 0.00 0.03 0.00 0.00 0.02 0.01 7 7 -0.00 -0.03 0.03 -0.00 -0.03 0.03 -0.00 -0.02 0.02 8 7 0.02 0.06 -0.06 0.02 0.06 -0.05 0.01 0.05 -0.05 9 7 0.02 -0.10 -0.06 -0.02 0.09 0.07 -0.00 0.01 0.01 10 7 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.02 12 6 -0.00 -0.05 -0.02 -0.00 -0.05 -0.02 -0.00 -0.04 -0.01 13 6 -0.01 -0.03 0.02 -0.04 -0.03 0.02 0.02 -0.03 0.03 14 6 -0.02 0.15 0.02 0.06 0.23 0.12 -0.12 0.04 -0.03 15 6 0.02 -0.00 0.02 0.03 0.02 0.03 0.02 -0.00 0.02 16 6 -0.01 -0.00 -0.01 -0.03 -0.01 -0.04 0.00 -0.01 0.01 17 6 -0.02 -0.02 -0.02 -0.03 -0.04 -0.04 -0.01 -0.02 -0.01 18 6 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 -0.02 19 6 0.00 0.02 0.00 0.01 0.03 0.01 0.01 0.01 0.01 20 6 0.01 -0.03 0.01 0.01 -0.06 0.02 0.02 0.02 0.03 21 6 -0.00 -0.10 0.02 0.03 -0.01 -0.11 0.01 0.03 0.03 22 6 -0.01 0.18 0.03 0.02 -0.11 -0.06 -0.01 -0.08 0.02 23 6 -0.03 0.02 0.10 0.00 0.05 -0.01 0.01 -0.02 -0.02 24 6 -0.01 0.11 0.02 -0.01 -0.11 0.05 0.00 0.01 -0.02 25 6 0.02 -0.00 -0.11 0.01 -0.07 0.01 -0.01 0.01 0.02 26 6 -0.01 -0.00 0.04 0.01 0.01 -0.04 0.00 -0.00 -0.00 27 6 0.00 -0.03 0.01 -0.01 0.02 0.02 0.00 0.00 -0.00 28 6 0.01 0.01 -0.05 -0.00 -0.01 0.03 -0.00 -0.00 0.01 29 6 -0.01 0.02 0.01 -0.00 0.02 -0.01 0.00 -0.01 -0.00 30 6 0.01 -0.04 -0.01 -0.00 0.02 -0.01 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.08 -0.01 -0.00 -0.09 -0.03 -0.00 -0.01 0.02 33 1 0.00 -0.02 0.04 0.01 -0.01 0.05 -0.00 -0.03 0.01 34 1 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.06 -0.01 -0.08 35 1 -0.02 -0.02 -0.02 -0.06 -0.15 -0.09 -0.00 0.07 0.01 36 1 -0.03 -0.11 0.08 0.06 0.01 -0.36 0.14 0.09 -0.55 37 1 0.13 -0.45 -0.51 -0.02 0.14 0.09 -0.02 0.07 0.10 38 1 -0.05 -0.06 0.36 0.03 0.04 -0.22 0.00 0.00 -0.01 39 1 0.01 -0.07 -0.03 -0.01 0.02 0.02 -0.00 0.02 0.01 40 1 -0.04 -0.01 0.18 -0.02 0.01 0.07 0.01 0.00 -0.05 41 1 -0.03 0.08 0.08 -0.03 0.13 0.07 0.01 -0.05 -0.03 42 1 -0.26 0.02 0.15 -0.25 0.00 0.16 -0.12 0.01 0.03 43 1 0.22 0.04 -0.11 0.21 0.06 -0.10 0.20 0.04 -0.07 88 89 90 A A A Frequencies -- 1326.9165 1333.5585 1343.7277 Red. masses -- 1.8572 2.6071 1.7819 Frc consts -- 1.9266 2.7317 1.8957 IR Inten -- 52.7101 4.7640 175.8772 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 -0.00 -0.00 5 1 -0.07 0.48 0.01 -0.02 0.17 -0.00 -0.01 0.07 0.00 6 7 -0.00 -0.05 0.00 0.01 0.16 -0.02 0.00 0.03 -0.01 7 7 -0.00 0.00 0.05 0.02 -0.02 -0.14 0.00 0.00 -0.03 8 7 0.00 0.00 0.04 0.01 -0.00 -0.11 0.01 -0.01 -0.01 9 7 -0.01 0.04 0.04 0.00 0.02 -0.01 -0.03 0.01 0.11 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 0.01 0.05 -0.06 -0.03 -0.16 0.17 -0.01 -0.03 0.03 12 6 0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.00 -0.01 0.01 13 6 -0.00 -0.00 -0.00 0.03 -0.00 0.03 -0.02 0.00 0.02 14 6 -0.10 -0.02 0.05 -0.03 -0.03 0.04 -0.02 -0.01 0.04 15 6 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 16 6 0.01 0.01 0.02 0.01 0.01 0.01 0.00 -0.00 0.00 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 0.01 0.00 -0.01 -0.00 19 6 -0.01 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 -0.00 0.01 -0.00 21 6 0.03 -0.02 -0.07 0.01 -0.01 -0.02 0.02 0.00 -0.05 22 6 0.03 0.03 -0.11 0.01 0.03 -0.03 0.03 -0.03 -0.10 23 6 -0.01 0.05 0.03 -0.00 0.03 0.01 0.00 -0.01 0.00 24 6 -0.01 -0.06 0.05 -0.00 -0.05 0.02 -0.01 0.04 0.03 25 6 0.01 -0.09 0.01 0.00 -0.06 0.03 0.01 0.03 -0.08 26 6 0.00 0.01 -0.02 -0.00 0.01 -0.00 0.01 0.01 -0.06 27 6 -0.01 0.02 0.02 -0.00 0.02 0.01 0.00 -0.01 0.00 28 6 -0.00 0.00 0.01 -0.00 0.02 -0.00 0.01 -0.12 0.04 29 6 0.00 0.02 -0.02 0.00 0.01 -0.02 -0.01 0.03 0.02 30 6 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.03 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 32 1 0.01 -0.14 -0.17 -0.04 0.37 0.49 -0.01 0.07 0.09 33 1 -0.00 -0.01 -0.02 -0.02 0.08 0.21 -0.00 0.02 0.06 34 1 0.01 0.01 0.02 0.02 0.01 0.02 0.01 -0.00 0.01 35 1 0.02 0.06 0.04 0.01 0.02 0.02 0.00 0.02 0.02 36 1 -0.15 -0.10 0.57 -0.07 -0.05 0.27 -0.06 -0.03 0.19 37 1 0.00 0.02 -0.02 0.00 0.02 -0.01 0.00 -0.04 -0.03 38 1 0.04 0.05 -0.24 0.04 0.05 -0.24 -0.09 -0.09 0.56 39 1 0.03 -0.08 -0.06 0.04 -0.11 -0.09 -0.12 0.36 0.29 40 1 -0.04 -0.01 0.20 -0.03 -0.02 0.16 0.06 0.10 -0.38 41 1 -0.06 0.21 0.14 -0.05 0.16 0.11 0.09 -0.27 -0.22 42 1 0.03 -0.01 -0.04 -0.05 0.02 0.01 0.09 -0.02 -0.03 43 1 0.21 -0.03 -0.21 -0.27 0.02 0.32 0.10 0.01 -0.08 91 92 93 A A A Frequencies -- 1360.4395 1368.7210 1381.1818 Red. masses -- 2.0786 3.3510 7.0112 Frc consts -- 2.2666 3.6987 7.8803 IR Inten -- 392.6416 56.4299 98.8707 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 -0.08 0.01 -0.01 0.02 -0.00 0.04 -0.30 -0.02 6 7 0.01 0.04 -0.05 -0.01 -0.04 0.06 -0.00 -0.00 0.01 7 7 0.01 0.03 -0.06 -0.01 -0.04 0.05 -0.00 -0.00 0.01 8 7 0.01 -0.06 0.05 -0.01 0.06 -0.07 0.01 0.02 -0.02 9 7 -0.02 -0.02 0.09 -0.04 -0.00 0.15 0.00 -0.05 0.01 10 7 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 -0.04 0.03 0.00 0.03 -0.02 0.00 -0.00 -0.00 12 6 -0.01 -0.01 0.05 0.01 0.00 -0.06 -0.00 -0.01 0.00 13 6 -0.10 0.02 0.05 0.09 -0.02 -0.04 -0.06 -0.01 0.04 14 6 0.01 0.00 -0.02 -0.01 -0.01 0.09 0.05 0.06 -0.03 15 6 -0.00 0.01 0.00 -0.00 -0.03 -0.00 -0.01 -0.26 0.02 16 6 -0.00 0.00 -0.01 0.01 -0.02 0.02 0.08 -0.09 0.13 17 6 0.01 -0.01 0.01 -0.02 0.06 -0.04 -0.11 0.33 -0.16 18 6 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.02 -0.22 -0.02 19 6 -0.00 -0.00 -0.00 0.02 -0.01 0.03 0.10 -0.06 0.13 20 6 0.00 -0.01 0.01 -0.00 0.07 -0.01 -0.03 0.33 -0.09 21 6 0.00 0.00 -0.01 0.01 0.01 -0.06 -0.02 -0.03 0.05 22 6 0.01 -0.03 -0.05 0.03 -0.06 -0.11 0.00 0.02 -0.00 23 6 0.01 -0.05 -0.02 0.01 -0.05 -0.03 -0.00 -0.05 0.01 24 6 0.00 0.09 -0.02 -0.00 0.09 0.00 0.00 0.11 -0.03 25 6 -0.00 0.06 -0.04 -0.00 0.13 -0.09 0.01 -0.13 0.05 26 6 -0.00 -0.03 0.04 -0.00 -0.05 0.06 0.01 0.02 -0.07 27 6 0.00 -0.04 0.01 0.02 -0.09 -0.00 -0.03 0.09 0.06 28 6 -0.01 0.13 -0.04 -0.02 0.18 -0.05 0.01 -0.09 0.04 29 6 -0.00 -0.02 0.03 -0.01 -0.04 0.07 0.02 0.03 -0.10 30 6 0.02 -0.06 -0.03 0.02 -0.10 -0.04 -0.02 0.06 0.04 31 6 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 32 1 -0.01 0.10 0.11 0.01 -0.08 -0.08 -0.00 0.02 0.01 33 1 -0.00 0.01 0.09 0.01 -0.01 -0.09 0.01 -0.03 -0.04 34 1 -0.01 0.00 -0.01 0.04 -0.03 0.05 0.17 -0.11 0.26 35 1 -0.00 0.02 0.01 -0.01 -0.02 0.02 0.04 -0.05 0.06 36 1 0.01 0.01 -0.06 -0.02 -0.01 0.10 0.10 0.01 -0.26 37 1 -0.03 0.05 0.12 -0.04 0.08 0.15 -0.01 -0.03 0.04 38 1 0.02 -0.02 -0.09 -0.01 -0.06 0.07 0.02 0.03 -0.11 39 1 0.05 -0.18 -0.09 0.02 -0.11 -0.01 0.04 -0.10 -0.09 40 1 -0.04 -0.07 0.26 -0.03 -0.06 0.19 -0.03 -0.01 0.15 41 1 -0.03 0.06 0.08 -0.00 -0.01 0.03 -0.03 0.08 0.06 42 1 0.37 -0.08 -0.11 -0.30 0.07 0.07 0.18 -0.05 -0.07 43 1 0.56 0.04 -0.49 -0.55 -0.02 0.51 0.21 0.08 -0.10 94 95 96 A A A Frequencies -- 1388.2236 1392.4261 1426.8249 Red. masses -- 4.5425 2.7612 3.8541 Frc consts -- 5.1578 3.1543 4.6228 IR Inten -- 714.0368 287.5343 83.4064 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 -0.00 -0.00 -0.01 -0.02 0.01 -0.03 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 -0.01 0.01 0.00 -0.01 -0.00 -0.00 5 1 0.02 -0.11 0.01 0.01 -0.07 -0.01 0.01 -0.12 0.01 6 7 -0.02 -0.04 0.11 -0.01 -0.03 0.10 0.00 0.00 -0.00 7 7 -0.01 -0.04 0.06 -0.01 -0.05 0.05 0.00 -0.00 -0.01 8 7 0.03 0.08 -0.16 0.04 0.09 -0.16 -0.00 -0.00 0.01 9 7 -0.02 -0.08 0.10 0.01 0.04 -0.06 0.00 -0.00 -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 0.02 -0.00 0.00 0.00 12 6 0.01 0.01 -0.08 0.01 -0.01 -0.08 0.00 0.00 -0.01 13 6 -0.04 -0.01 0.08 -0.11 -0.01 0.13 0.00 -0.01 -0.02 14 6 0.03 -0.07 -0.00 0.01 -0.03 -0.02 0.05 0.03 0.04 15 6 -0.01 0.11 -0.02 -0.02 -0.05 -0.01 -0.16 -0.06 -0.19 16 6 -0.04 0.02 -0.05 0.01 0.02 0.01 0.10 0.12 0.13 17 6 0.05 -0.09 0.06 0.01 0.03 0.01 0.09 -0.05 0.12 18 6 0.00 0.06 0.00 0.00 -0.02 0.01 -0.13 -0.18 -0.17 19 6 -0.03 0.00 -0.04 -0.01 0.01 -0.01 0.08 0.13 0.09 20 6 0.02 -0.09 0.04 -0.00 0.02 -0.01 0.05 -0.08 0.07 21 6 -0.02 -0.00 0.04 0.01 0.00 -0.01 0.00 -0.00 -0.01 22 6 0.02 0.00 -0.08 -0.01 0.01 0.03 -0.00 -0.00 0.02 23 6 0.01 -0.11 -0.01 -0.00 0.07 0.01 0.00 -0.01 -0.00 24 6 -0.00 0.24 -0.05 0.00 -0.14 0.02 -0.00 0.01 0.00 25 6 0.01 -0.14 0.03 -0.01 0.06 -0.01 0.00 -0.00 -0.00 26 6 0.02 0.01 -0.11 -0.01 0.00 0.06 0.00 -0.00 -0.00 27 6 -0.04 0.10 0.10 0.02 -0.05 -0.06 -0.00 0.00 0.00 28 6 0.00 -0.08 0.04 -0.00 0.03 -0.02 -0.00 -0.00 0.00 29 6 0.02 0.03 -0.14 -0.01 -0.01 0.07 0.00 0.00 -0.01 30 6 -0.02 0.05 0.05 0.01 -0.02 -0.03 -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 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 33 1 0.02 -0.03 -0.17 0.01 -0.03 -0.13 0.00 0.01 0.01 34 1 -0.04 0.02 -0.05 0.03 0.02 0.05 -0.23 0.16 -0.36 35 1 -0.02 0.04 0.00 0.04 0.05 0.03 0.10 0.66 0.21 36 1 0.01 0.01 -0.07 -0.04 -0.01 0.13 0.00 0.00 -0.03 37 1 -0.03 -0.01 0.15 0.02 0.00 -0.09 -0.00 0.00 0.01 38 1 0.01 0.00 -0.08 -0.00 0.01 0.02 -0.00 -0.00 0.00 39 1 0.06 -0.20 -0.13 -0.03 0.11 0.07 0.00 -0.01 -0.00 40 1 -0.06 -0.05 0.33 0.03 0.03 -0.19 -0.00 -0.00 0.01 41 1 -0.04 0.10 0.09 0.02 -0.04 -0.04 0.00 -0.00 0.00 42 1 0.42 -0.06 -0.32 0.65 -0.12 -0.44 -0.04 -0.02 0.13 43 1 -0.13 0.13 0.31 0.22 0.20 0.08 0.02 0.07 0.05 97 98 99 A A A Frequencies -- 1435.1993 1458.2905 1465.5377 Red. masses -- 4.5511 2.7075 3.2090 Frc consts -- 5.5232 3.3923 4.0608 IR Inten -- 15.4486 273.7335 175.4465 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.03 0.03 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.01 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 -0.03 -0.00 0.00 -0.02 0.03 -0.00 0.02 -0.00 6 7 0.03 0.07 -0.20 -0.00 -0.01 0.02 0.00 0.00 -0.00 7 7 -0.02 0.08 0.19 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.01 0.16 -0.02 0.02 -0.02 -0.05 0.00 0.01 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 -0.03 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.02 -0.19 -0.22 0.00 -0.01 -0.01 -0.00 0.00 0.00 12 6 -0.04 -0.12 0.28 -0.00 0.02 0.01 0.00 -0.01 -0.00 13 6 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.00 -0.00 0.01 14 6 0.01 -0.01 0.02 0.01 -0.03 -0.01 -0.01 0.00 0.00 15 6 -0.01 -0.01 -0.01 0.01 0.12 0.00 0.00 -0.01 0.00 16 6 -0.00 0.01 -0.00 0.06 -0.03 0.09 0.01 0.00 0.01 17 6 0.01 -0.00 0.02 -0.08 -0.10 -0.11 -0.01 -0.01 -0.01 18 6 0.00 -0.00 0.00 -0.04 0.04 -0.06 0.00 0.01 0.00 19 6 -0.01 0.01 -0.01 0.13 -0.01 0.18 0.00 0.00 0.00 20 6 0.01 -0.00 0.01 -0.09 -0.03 -0.11 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.04 22 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.04 23 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.05 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.12 0.02 25 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.12 -0.05 26 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.08 -0.16 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.04 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.11 -0.06 29 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.05 -0.10 -0.14 30 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.05 0.07 0.19 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 32 1 0.02 0.33 0.04 -0.00 0.05 0.03 -0.00 -0.00 0.00 33 1 0.00 -0.47 -0.27 0.01 -0.01 -0.06 -0.00 0.00 0.01 34 1 0.01 0.01 0.02 -0.26 -0.03 -0.42 -0.01 0.00 -0.02 35 1 0.02 0.04 0.02 -0.15 -0.21 -0.16 -0.00 -0.03 -0.01 36 1 -0.01 -0.01 0.02 -0.03 -0.00 0.11 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.09 38 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.05 -0.19 0.42 39 1 -0.00 0.00 0.00 -0.01 0.03 0.02 0.10 -0.40 -0.15 40 1 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.20 0.28 41 1 -0.00 0.00 0.00 -0.01 0.03 0.01 0.11 -0.44 -0.18 42 1 0.14 -0.00 -0.44 -0.16 0.17 -0.43 0.00 0.01 -0.06 43 1 -0.20 -0.02 0.19 -0.13 -0.41 -0.26 0.01 -0.03 -0.03 100 101 102 A A A Frequencies -- 1471.3794 1495.6210 1503.8285 Red. masses -- 1.4471 4.3948 3.5711 Frc consts -- 1.8458 5.7921 4.7582 IR Inten -- 53.8980 300.0206 40.5805 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 0.01 0.01 0.01 -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 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.02 0.02 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 -0.01 -0.01 0.01 -0.10 -0.12 8 7 -0.02 0.04 0.04 -0.00 0.02 0.01 -0.02 0.24 0.21 9 7 0.00 0.00 -0.00 0.05 0.05 -0.20 -0.00 -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 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.11 0.11 12 6 -0.00 -0.03 -0.00 0.00 -0.02 -0.01 0.00 -0.20 -0.07 13 6 -0.02 -0.03 -0.09 -0.00 -0.00 0.00 0.01 -0.06 -0.02 14 6 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.05 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.02 -0.01 0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 17 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.00 18 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 0.05 -0.01 0.06 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.04 -0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.03 -0.04 0.00 0.01 -0.01 22 6 -0.00 0.00 0.00 -0.03 0.00 0.09 -0.01 -0.01 0.02 23 6 0.00 -0.00 -0.00 0.04 -0.16 -0.15 -0.00 0.00 0.01 24 6 -0.00 0.00 0.00 -0.09 0.07 0.35 0.01 0.02 -0.03 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.05 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.02 0.03 -0.12 -0.00 -0.00 0.02 27 6 -0.00 -0.00 0.00 0.01 -0.08 0.02 -0.00 0.01 -0.01 28 6 -0.00 0.00 0.00 -0.03 0.04 0.09 0.00 -0.01 -0.00 29 6 0.00 0.00 -0.00 0.00 0.06 -0.05 -0.00 -0.00 0.01 30 6 0.00 -0.00 -0.00 0.03 -0.10 -0.05 -0.00 0.01 -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 -0.04 -0.02 -0.00 -0.02 -0.01 -0.01 -0.33 -0.11 33 1 -0.01 -0.01 0.05 -0.00 -0.00 0.03 -0.05 -0.02 0.31 34 1 -0.10 -0.01 -0.16 0.03 -0.01 0.05 -0.00 -0.00 0.00 35 1 -0.06 -0.11 -0.07 0.02 0.02 0.02 0.00 0.01 0.00 36 1 -0.01 -0.00 0.06 -0.02 0.02 0.07 -0.01 0.01 0.04 37 1 -0.00 0.00 0.00 -0.10 0.22 0.39 0.01 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.07 -0.04 0.35 0.01 0.01 -0.05 39 1 -0.00 0.00 0.00 -0.09 0.21 0.26 0.01 -0.01 -0.02 40 1 -0.00 -0.00 0.00 -0.07 -0.00 0.35 0.01 0.01 -0.03 41 1 -0.00 0.00 0.00 -0.07 0.21 0.20 0.00 -0.00 -0.01 42 1 0.38 -0.25 0.46 0.03 -0.00 -0.06 0.08 0.05 -0.69 43 1 0.17 0.56 0.37 -0.00 -0.01 -0.01 -0.16 -0.21 -0.04 103 104 105 A A A Frequencies -- 1564.0386 1577.3630 1581.1310 Red. masses -- 3.6848 6.0062 6.4775 Frc consts -- 5.3109 8.8046 9.5410 IR Inten -- 74.4173 419.2738 1114.5507 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 -0.02 -0.00 0.00 0.01 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 4 8 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.01 5 1 0.00 -0.02 0.01 -0.00 0.03 -0.00 -0.00 0.01 -0.01 6 7 0.00 -0.01 -0.02 -0.01 0.02 0.04 -0.01 0.03 0.10 7 7 0.00 -0.01 -0.02 -0.00 0.03 0.03 -0.00 0.06 0.06 8 7 -0.00 0.01 0.01 -0.00 -0.00 0.02 -0.01 0.01 0.06 9 7 -0.01 0.02 0.03 -0.01 -0.03 0.03 -0.01 -0.06 0.03 10 7 0.01 -0.01 -0.03 0.01 -0.01 -0.02 0.00 -0.01 -0.01 11 6 -0.00 0.02 0.02 0.00 -0.06 -0.05 0.01 -0.12 -0.10 12 6 -0.00 -0.00 0.02 0.01 -0.01 -0.07 0.02 -0.04 -0.16 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.02 0.00 -0.04 -0.02 -0.02 0.01 -0.02 0.04 0.07 15 6 -0.03 -0.06 -0.03 0.09 0.26 0.09 -0.07 -0.22 -0.07 16 6 0.01 0.04 0.01 -0.05 -0.14 -0.06 0.06 0.10 0.07 17 6 0.01 -0.08 0.01 -0.01 0.26 -0.03 -0.01 -0.18 -0.00 18 6 0.01 0.06 0.01 -0.04 -0.23 -0.06 0.05 0.18 0.06 19 6 0.01 -0.02 0.01 0.02 0.08 0.02 -0.04 -0.05 -0.05 20 6 -0.00 0.05 -0.01 -0.00 -0.20 0.03 0.01 0.14 -0.01 21 6 -0.06 -0.07 0.18 0.04 0.05 -0.13 0.09 0.08 -0.25 22 6 0.05 0.06 -0.18 -0.04 -0.04 0.13 -0.07 -0.09 0.26 23 6 -0.01 0.06 0.04 -0.01 0.05 0.04 0.00 -0.01 -0.01 24 6 0.02 -0.11 -0.08 0.05 -0.03 -0.17 0.04 0.09 -0.15 25 6 -0.04 0.07 0.15 -0.04 0.08 0.13 -0.03 0.07 0.07 26 6 0.01 0.05 -0.11 0.00 0.03 -0.04 -0.00 0.00 0.01 27 6 0.03 -0.12 -0.05 0.02 -0.06 -0.05 0.01 -0.01 -0.04 28 6 -0.04 0.06 0.13 -0.02 0.00 0.11 -0.01 -0.04 0.09 29 6 0.02 0.05 -0.12 0.02 0.05 -0.12 0.01 0.05 -0.10 30 6 0.02 -0.10 -0.02 0.02 -0.09 -0.01 0.01 -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 -0.06 -0.02 -0.00 0.14 0.05 -0.00 0.29 0.11 33 1 0.00 -0.03 -0.02 -0.01 0.08 0.09 -0.01 0.18 0.21 34 1 -0.02 0.04 -0.05 0.06 -0.16 0.14 -0.05 0.12 -0.12 35 1 -0.03 -0.04 -0.04 0.07 0.19 0.16 -0.04 -0.17 -0.12 36 1 0.09 -0.03 -0.26 -0.08 0.02 0.22 -0.10 0.03 0.31 37 1 0.03 -0.05 -0.11 0.04 -0.09 -0.16 0.02 -0.07 -0.09 38 1 -0.08 -0.03 0.46 -0.05 -0.01 0.26 -0.02 -0.00 0.09 39 1 -0.10 0.26 0.27 -0.06 0.18 0.15 -0.03 0.12 0.07 40 1 -0.07 -0.03 0.39 -0.06 -0.02 0.30 -0.05 0.00 0.22 41 1 -0.09 0.23 0.26 -0.07 0.17 0.20 -0.06 0.13 0.16 42 1 -0.03 0.01 -0.02 0.06 -0.02 0.01 -0.03 0.01 -0.02 43 1 -0.03 -0.02 0.01 0.03 0.03 -0.01 0.06 -0.03 -0.09 106 107 108 A A A Frequencies -- 1585.6637 1628.6396 1643.3513 Red. masses -- 4.8871 6.9236 7.8502 Frc consts -- 7.2398 10.8201 12.4908 IR Inten -- 40.6107 1.2559 140.7045 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 0.00 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 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.02 -0.06 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.01 -0.11 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.02 -0.03 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.03 0.02 -0.00 0.04 -0.00 -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 -0.01 0.21 0.19 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.03 0.09 0.30 0.00 -0.00 -0.00 0.00 -0.01 -0.01 13 6 -0.01 -0.00 0.04 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.02 0.01 0.04 0.00 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.01 -0.03 -0.01 0.01 0.01 0.01 -0.12 0.05 -0.15 16 6 0.02 0.01 0.02 -0.01 -0.00 -0.02 0.25 -0.07 0.35 17 6 -0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.18 0.16 -0.27 18 6 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.12 0.05 0.16 19 6 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.20 0.04 -0.27 20 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.12 -0.22 0.18 21 6 0.05 0.05 -0.15 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.04 -0.05 0.15 0.02 0.01 -0.07 0.01 0.01 -0.05 23 6 -0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.02 0.03 -0.09 -0.01 -0.09 0.07 -0.00 -0.00 0.02 25 6 -0.01 0.04 0.04 -0.02 0.35 -0.17 0.00 0.01 -0.01 26 6 -0.00 0.00 0.01 -0.00 -0.19 0.17 0.00 -0.01 0.00 27 6 0.01 -0.01 -0.02 -0.05 0.27 0.04 -0.00 0.01 0.00 28 6 -0.01 -0.02 0.05 0.03 -0.33 0.09 0.00 -0.01 -0.00 29 6 0.01 0.03 -0.05 0.00 0.16 -0.14 -0.00 0.00 -0.00 30 6 0.01 -0.04 -0.00 0.04 -0.24 -0.02 0.00 -0.01 -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 -0.50 -0.18 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.03 -0.32 -0.42 -0.00 0.00 0.00 0.00 0.01 0.01 34 1 -0.01 0.01 -0.02 0.01 -0.00 0.02 -0.30 -0.06 -0.45 35 1 0.00 -0.03 -0.01 -0.00 0.02 0.00 0.01 -0.25 0.05 36 1 -0.06 0.02 0.19 0.02 -0.01 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.04 -0.06 -0.01 0.08 0.07 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.04 0.09 -0.13 -0.36 0.00 -0.00 -0.01 39 1 -0.02 0.06 0.03 0.10 -0.18 -0.34 0.00 -0.01 -0.01 40 1 -0.02 0.00 0.11 -0.06 0.12 0.21 -0.00 0.00 -0.00 41 1 -0.03 0.06 0.08 -0.06 0.07 0.25 -0.00 0.00 0.01 42 1 0.00 -0.02 0.07 0.00 0.00 -0.00 -0.04 0.02 -0.02 43 1 -0.01 0.05 0.09 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1680.3770 2362.1287 3126.5656 Red. masses -- 5.9421 12.6802 1.0649 Frc consts -- 9.8856 41.6852 6.1331 IR Inten -- 30.3482 231.4798 9.2438 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 0.14 -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 -0.00 -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 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 0.00 -0.03 -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 0.07 -0.16 -0.23 0.00 -0.01 -0.01 -0.00 0.00 -0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.11 0.00 -0.00 -0.00 29 6 0.06 -0.02 -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 0.27 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 -0.01 0.02 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.05 0.14 -0.38 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.08 0.31 0.12 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 0.08 -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 -0.11 -0.40 -0.07 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.46 0.56 -0.53 112 113 114 A A A Frequencies -- 3159.5675 3220.3900 3230.7474 Red. masses -- 1.0882 1.1033 1.0890 Frc consts -- 6.4003 6.7418 6.6970 IR Inten -- 323.8844 1.0086 5.3774 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 0.01 -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 -0.06 -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 0.01 -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 0.01 -0.06 -0.01 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 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 -0.02 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -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 0.00 -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 0.57 -0.47 0.67 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 -0.06 0.04 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.15 0.75 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.38 0.46 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.18 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.09 42 1 -0.00 -0.00 -0.00 0.24 0.86 0.16 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.21 0.25 -0.24 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3233.2864 3245.0899 3246.9667 Red. masses -- 1.0898 1.0962 1.0915 Frc consts -- 6.7125 6.8013 6.7801 IR Inten -- 0.8211 10.0229 6.7437 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 -0.09 -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 -0.01 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 0.05 0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.04 -0.05 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 -0.07 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 30 6 0.00 0.03 -0.03 0.00 0.01 -0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -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 0.02 1.00 0.01 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 -0.01 -0.00 0.00 -0.03 -0.00 37 1 0.00 0.01 -0.01 0.01 0.06 -0.04 0.00 0.00 -0.00 38 1 0.03 -0.16 -0.02 0.12 -0.57 -0.07 -0.00 0.00 0.00 39 1 0.01 0.09 -0.11 -0.04 -0.48 0.59 0.00 0.00 -0.00 40 1 -0.16 0.81 0.11 0.02 -0.11 -0.02 -0.00 0.01 0.00 41 1 -0.03 -0.32 0.39 -0.01 -0.13 0.16 0.00 0.01 -0.02 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 -- 3247.7876 3250.9412 3286.2558 Red. masses -- 1.0959 1.0880 1.0976 Frc consts -- 6.8109 6.7750 6.9839 IR Inten -- 4.2609 21.9555 6.9040 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 -0.00 -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 -0.08 -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 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.01 0.04 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 0.05 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.14 -0.46 0.87 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.04 34 1 0.00 0.02 0.00 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 0.01 0.00 -0.00 0.99 0.11 -0.00 0.00 0.00 37 1 -0.00 -0.02 0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 38 1 -0.03 0.14 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 39 1 0.01 0.12 -0.15 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.09 -0.48 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.05 -0.52 0.64 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.03 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 -- 3286.6232 3312.1268 3822.8922 Red. masses -- 1.0942 1.1004 1.0663 Frc consts -- 6.9637 7.1125 9.1817 IR Inten -- 40.4778 2.2981 64.7705 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 0.20 0.07 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 -0.01 -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 -0.01 -0.01 -0.03 0.06 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.11 0.86 -0.48 -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 0.13 0.80 -0.57 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.02 0.10 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.01 -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 -- 5307.09186******************** X -0.19664 -0.59688 0.77786 Y 0.01107 0.79195 0.61049 Z 0.98041 -0.12865 0.14912 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01632 0.00277 0.00264 Rotational constants (GHZ): 0.34006 0.05778 0.05495 Zero-point vibrational energy 801872.8 (Joules/Mol) 191.65220 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.42 18.17 40.56 43.15 63.05 (Kelvin) 68.28 87.00 114.92 131.23 148.36 184.48 199.58 229.15 235.87 257.14 273.64 327.33 355.26 398.34 410.74 422.03 447.97 496.78 520.47 546.99 571.67 581.83 589.08 620.34 636.44 666.00 701.71 743.68 770.17 773.01 802.19 813.51 820.99 837.50 843.19 858.67 899.64 934.87 949.92 967.38 973.02 1004.61 1008.83 1049.29 1071.70 1115.14 1131.89 1152.42 1166.40 1217.80 1223.97 1240.42 1246.25 1254.16 1257.58 1296.36 1298.85 1309.86 1351.17 1368.53 1407.27 1415.54 1440.65 1447.26 1483.59 1492.62 1495.16 1516.32 1583.64 1666.45 1692.02 1697.23 1705.36 1751.41 1753.11 1785.02 1789.23 1791.98 1810.53 1842.73 1858.88 1877.93 1909.14 1918.69 1933.32 1957.37 1969.28 1987.21 1997.34 2003.39 2052.88 2064.93 2098.15 2108.58 2116.99 2151.87 2163.67 2250.30 2269.47 2274.89 2281.42 2343.25 2364.42 2417.69 3398.58 4498.43 4545.91 4633.42 4648.32 4651.98 4668.96 4671.66 4672.84 4677.38 4728.19 4728.72 4765.41 5500.29 Zero-point correction= 0.305417 (Hartree/Particle) Thermal correction to Energy= 0.330399 Thermal correction to Enthalpy= 0.331343 Thermal correction to Gibbs Free Energy= 0.246185 Sum of electronic and zero-point Energies= -1753.285758 Sum of electronic and thermal Energies= -1753.260776 Sum of electronic and thermal Enthalpies= -1753.259832 Sum of electronic and thermal Free Energies= -1753.344990 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.328 95.445 179.231 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.941 Vibrational 205.551 89.483 98.287 Vibration 1 0.593 1.987 7.631 Vibration 2 0.593 1.987 7.548 Vibration 3 0.593 1.984 5.953 Vibration 4 0.594 1.984 5.830 Vibration 5 0.595 1.980 5.078 Vibration 6 0.595 1.979 4.921 Vibration 7 0.597 1.973 4.442 Vibration 8 0.600 1.963 3.894 Vibration 9 0.602 1.955 3.634 Vibration 10 0.605 1.947 3.395 Vibration 11 0.611 1.925 2.973 Vibration 12 0.614 1.915 2.821 Vibration 13 0.621 1.892 2.558 Vibration 14 0.623 1.887 2.504 Vibration 15 0.629 1.868 2.342 Vibration 16 0.634 1.853 2.226 Vibration 17 0.651 1.799 1.899 Vibration 18 0.661 1.768 1.752 Vibration 19 0.678 1.716 1.553 Vibration 20 0.683 1.701 1.501 Vibration 21 0.688 1.686 1.455 Vibration 22 0.700 1.652 1.355 Vibration 23 0.724 1.585 1.188 Vibration 24 0.736 1.551 1.115 Vibration 25 0.750 1.512 1.038 Vibration 26 0.764 1.476 0.973 Vibration 27 0.770 1.461 0.947 Vibration 28 0.774 1.450 0.929 Vibration 29 0.792 1.402 0.855 Vibration 30 0.802 1.378 0.819 Vibration 31 0.821 1.332 0.758 Vibration 32 0.844 1.277 0.690 Vibration 33 0.872 1.213 0.617 Vibration 34 0.890 1.172 0.575 Vibration 35 0.892 1.168 0.571 Vibration 36 0.913 1.123 0.529 Vibration 37 0.921 1.106 0.513 Vibration 38 0.927 1.095 0.503 Vibration 39 0.939 1.070 0.482 Vibration 40 0.943 1.062 0.474 Vibration 41 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.579523-113 -113.236929 -260.737666 Total V=0 0.175841D+28 27.245119 62.734205 Vib (Bot) 0.646061-129 -129.189726 -297.470338 Vib (Bot) 1 0.171082D+02 1.233205 2.839561 Vib (Bot) 2 0.164096D+02 1.215099 2.797869 Vib (Bot) 3 0.734545D+01 0.866018 1.994081 Vib (Bot) 4 0.690399D+01 0.839100 1.932100 Vib (Bot) 5 0.471992D+01 0.673935 1.551792 Vib (Bot) 6 0.435687D+01 0.639175 1.471754 Vib (Bot) 7 0.341481D+01 0.533367 1.228123 Vib (Bot) 8 0.257832D+01 0.411337 0.947137 Vib (Bot) 9 0.225365D+01 0.352887 0.812552 Vib (Bot) 10 0.198906D+01 0.298648 0.687661 Vib (Bot) 11 0.159065D+01 0.201573 0.464140 Vib (Bot) 12 0.146632D+01 0.166230 0.382758 Vib (Bot) 13 0.126964D+01 0.103682 0.238737 Vib (Bot) 14 0.123169D+01 0.090501 0.208387 Vib (Bot) 15 0.112431D+01 0.050885 0.117167 Vib (Bot) 16 0.105224D+01 0.022114 0.050919 Vib (Bot) 17 0.866673D+00 -0.062145 -0.143093 Vib (Bot) 18 0.791567D+00 -0.101512 -0.233740 Vib (Bot) 19 0.695588D+00 -0.157648 -0.362997 Vib (Bot) 20 0.671515D+00 -0.172944 -0.398219 Vib (Bot) 21 0.650757D+00 -0.186581 -0.429619 Vib (Bot) 22 0.606839D+00 -0.216926 -0.499492 Vib (Bot) 23 0.535974D+00 -0.270856 -0.623670 Vib (Bot) 24 0.506099D+00 -0.295765 -0.681024 Vib (Bot) 25 0.475525D+00 -0.322827 -0.743336 Vib (Bot) 26 0.449458D+00 -0.347310 -0.799712 Vib (Bot) 27 0.439326D+00 -0.357213 -0.822513 Vib (Bot) 28 0.432296D+00 -0.364219 -0.838644 Vib (Bot) 29 0.403753D+00 -0.393884 -0.906951 Vib (Bot) 30 0.390070D+00 -0.408858 -0.941430 Vib (Bot) 31 0.366562D+00 -0.435853 -1.003589 Vib (Bot) 32 0.340647D+00 -0.467695 -1.076908 Vib (Bot) 33 0.313176D+00 -0.504211 -1.160989 Vib (Bot) 34 0.297292D+00 -0.526817 -1.213040 Vib (Bot) 35 0.295651D+00 -0.529221 -1.218577 Vib (Bot) 36 0.279423D+00 -0.553738 -1.275028 Vib (Bot) 37 0.273427D+00 -0.563159 -1.296722 Vib (Bot) 38 0.269551D+00 -0.569360 -1.310999 Vib (Bot) 39 0.261234D+00 -0.582970 -1.342337 Vib (Bot) 40 0.258439D+00 -0.587642 -1.353096 Vib (Bot) 41 0.251018D+00 -0.600294 -1.382229 Vib (V=0) 0.196030D+12 11.292322 26.001533 Vib (V=0) 1 0.176156D+02 1.245896 2.868782 Vib (V=0) 2 0.169173D+02 1.228330 2.828334 Vib (V=0) 3 0.786244D+01 0.895558 2.062097 Vib (V=0) 4 0.742207D+01 0.870525 2.004458 Vib (V=0) 5 0.524633D+01 0.719856 1.657529 Vib (V=0) 6 0.488547D+01 0.688906 1.586265 Vib (V=0) 7 0.395122D+01 0.596732 1.374026 Vib (V=0) 8 0.312635D+01 0.495038 1.139867 Vib (V=0) 9 0.280845D+01 0.448467 1.032633 Vib (V=0) 10 0.255094D+01 0.406700 0.936462 Vib (V=0) 11 0.216738D+01 0.335935 0.773519 Vib (V=0) 12 0.204923D+01 0.311590 0.717463 Vib (V=0) 13 0.186455D+01 0.270574 0.623020 Vib (V=0) 14 0.182931D+01 0.262287 0.603938 Vib (V=0) 15 0.173047D+01 0.238165 0.548395 Vib (V=0) 16 0.166499D+01 0.221412 0.509820 Vib (V=0) 17 0.150056D+01 0.176254 0.405839 Vib (V=0) 18 0.143626D+01 0.157232 0.362041 Vib (V=0) 19 0.135665D+01 0.132467 0.305016 Vib (V=0) 20 0.133722D+01 0.126202 0.290590 Vib (V=0) 21 0.132066D+01 0.120791 0.278133 Vib (V=0) 22 0.128629D+01 0.109339 0.251763 Vib (V=0) 23 0.123299D+01 0.090958 0.209439 Vib (V=0) 24 0.121143D+01 0.083299 0.191803 Vib (V=0) 25 0.119002D+01 0.075553 0.173968 Vib (V=0) 26 0.117232D+01 0.069046 0.158984 Vib (V=0) 27 0.116559D+01 0.066545 0.153226 Vib (V=0) 28 0.116097D+01 0.064821 0.149255 Vib (V=0) 29 0.114266D+01 0.057918 0.133362 Vib (V=0) 30 0.113416D+01 0.054673 0.125889 Vib (V=0) 31 0.111997D+01 0.049208 0.113305 Vib (V=0) 32 0.110501D+01 0.043367 0.099857 Vib (V=0) 33 0.108998D+01 0.037420 0.086162 Vib (V=0) 34 0.108171D+01 0.034109 0.078540 Vib (V=0) 35 0.108087D+01 0.033773 0.077766 Vib (V=0) 36 0.107278D+01 0.030511 0.070254 Vib (V=0) 37 0.106988D+01 0.029335 0.067546 Vib (V=0) 38 0.106803D+01 0.028583 0.065815 Vib (V=0) 39 0.106413D+01 0.026995 0.062158 Vib (V=0) 40 0.106284D+01 0.026469 0.060946 Vib (V=0) 41 0.105947D+01 0.025090 0.057772 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.264116D+08 7.421795 17.089314 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000410 -0.000000131 -0.000000360 2 9 -0.000000062 0.000001211 0.000000004 3 9 0.000000455 0.000000109 0.000000313 4 8 -0.000000318 0.000000141 -0.000000229 5 1 -0.000000375 0.000000348 -0.000000246 6 7 -0.000000298 0.000000202 -0.000000208 7 7 0.000000092 0.000000074 0.000000068 8 7 -0.000000088 -0.000000020 -0.000000065 9 7 0.000000044 -0.000000146 -0.000000002 10 7 0.000000349 -0.000000808 0.000000242 11 6 -0.000000047 0.000000217 -0.000000022 12 6 -0.000000326 0.000000066 -0.000000226 13 6 -0.000000031 -0.000000161 -0.000000038 14 6 -0.000000051 0.000000108 -0.000000051 15 6 0.000000048 0.000000466 0.000000027 16 6 -0.000000076 0.000000682 -0.000000033 17 6 0.000000080 0.000000951 0.000000084 18 6 0.000000381 0.000001025 0.000000318 19 6 0.000000468 0.000000421 0.000000369 20 6 0.000000326 0.000000515 0.000000230 21 6 0.000000059 -0.000000002 -0.000000023 22 6 -0.000000100 -0.000000110 -0.000000043 23 6 -0.000000394 -0.000000262 -0.000000239 24 6 -0.000000136 -0.000000329 -0.000000053 25 6 -0.000000027 -0.000000391 -0.000000031 26 6 -0.000000192 -0.000000537 -0.000000111 27 6 -0.000000100 -0.000000579 -0.000000074 28 6 0.000000165 -0.000000605 0.000000128 29 6 0.000000326 -0.000000523 0.000000270 30 6 0.000000223 -0.000000355 0.000000173 31 6 0.000000299 -0.000000764 0.000000064 32 1 0.000000049 0.000000306 0.000000044 33 1 -0.000000500 0.000000013 -0.000000353 34 1 -0.000000270 0.000000678 -0.000000171 35 1 0.000000422 0.000001155 0.000000343 36 1 0.000000250 -0.000000005 0.000000183 37 1 -0.000000554 -0.000000341 -0.000000385 38 1 -0.000000388 -0.000000570 -0.000000302 39 1 -0.000000214 -0.000000741 -0.000000191 40 1 0.000000540 -0.000000474 0.000000358 41 1 0.000000362 -0.000000273 0.000000237 42 1 0.000000170 -0.000000219 0.000000119 43 1 -0.000000152 -0.000000344 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000358 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000147 RMS 0.000000021 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 --- 0.00044 0.00267 0.00414 0.00581 0.00652 Eigenvalues --- 0.00855 0.01123 0.01281 0.01519 0.01545 Eigenvalues --- 0.01653 0.01696 0.01728 0.01827 0.01866 Eigenvalues --- 0.02068 0.02136 0.02277 0.02331 0.02342 Eigenvalues --- 0.02432 0.02589 0.02627 0.02696 0.02745 Eigenvalues --- 0.02789 0.02837 0.03108 0.03337 0.03561 Eigenvalues --- 0.03733 0.04257 0.04347 0.04784 0.05494 Eigenvalues --- 0.05763 0.05829 0.06347 0.06596 0.07305 Eigenvalues --- 0.07445 0.08020 0.08148 0.09910 0.10347 Eigenvalues --- 0.10867 0.11034 0.11431 0.11479 0.11842 Eigenvalues --- 0.11846 0.11967 0.12053 0.12115 0.12867 Eigenvalues --- 0.13714 0.14652 0.15391 0.15498 0.16336 Eigenvalues --- 0.17020 0.17543 0.17675 0.18021 0.18993 Eigenvalues --- 0.19341 0.19610 0.20166 0.20988 0.21844 Eigenvalues --- 0.21941 0.22824 0.23926 0.24749 0.26084 Eigenvalues --- 0.27094 0.28097 0.28489 0.29007 0.29798 Eigenvalues --- 0.31266 0.31758 0.32422 0.34863 0.34973 Eigenvalues --- 0.35071 0.35600 0.35969 0.36629 0.36869 Eigenvalues --- 0.36895 0.36926 0.37181 0.37333 0.37422 Eigenvalues --- 0.37480 0.37836 0.38049 0.38473 0.38629 Eigenvalues --- 0.38961 0.39726 0.40881 0.42035 0.43402 Eigenvalues --- 0.43429 0.43554 0.44911 0.46232 0.46481 Eigenvalues --- 0.47552 0.47668 0.48152 0.48513 0.51607 Eigenvalues --- 0.52447 0.52609 0.52826 0.53507 0.53622 Eigenvalues --- 0.57989 0.62564 1.26025 Angle between quadratic step and forces= 85.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00000 0.00000 0.00000 0.00000 3.35888 R2 3.18198 0.00000 0.00000 0.00000 0.00000 3.18198 R3 2.55214 -0.00000 0.00000 -0.00000 -0.00000 2.55214 R4 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R5 1.82756 0.00000 0.00000 0.00000 0.00000 1.82756 R6 2.66598 0.00000 0.00000 0.00000 0.00000 2.66598 R7 2.56889 0.00000 0.00000 0.00000 0.00000 2.56889 R8 2.49557 0.00000 0.00000 0.00000 0.00000 2.49557 R9 2.55400 -0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R12 2.71905 -0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.53760 0.00000 0.00000 0.00000 0.00000 2.53760 R14 2.52656 0.00000 0.00000 0.00000 0.00000 2.52656 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92914 -0.00000 0.00000 -0.00000 -0.00000 2.92914 R19 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R21 2.94844 0.00000 0.00000 0.00000 0.00000 2.94844 R22 2.79021 0.00000 0.00000 -0.00000 -0.00000 2.79021 R23 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62394 -0.00000 0.00000 -0.00000 -0.00000 2.62394 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64146 -0.00000 0.00000 0.00000 0.00000 2.64146 R28 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R29 2.06107 -0.00000 0.00000 -0.00000 -0.00000 2.06107 R30 2.58858 -0.00000 0.00000 -0.00000 -0.00000 2.58858 R31 2.60970 0.00000 0.00000 0.00000 0.00000 2.60970 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65719 0.00000 0.00000 -0.00000 -0.00000 2.65719 R34 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R35 2.77640 0.00000 0.00000 -0.00000 -0.00000 2.77640 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R39 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R42 2.65066 -0.00000 0.00000 -0.00000 -0.00000 2.65066 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.90292 -0.00000 0.00000 -0.00000 -0.00000 1.90292 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 0.00000 0.00000 0.00000 0.00000 1.78475 A5 1.91695 0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A7 2.24793 0.00000 0.00000 -0.00000 -0.00000 2.24793 A8 1.95546 0.00000 0.00000 -0.00000 -0.00000 1.95546 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A12 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A13 2.21985 0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 0.00000 0.00000 0.00000 0.00000 2.13853 A15 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A16 1.88106 0.00000 0.00000 0.00000 0.00000 1.88106 A17 1.91698 0.00000 0.00000 0.00000 0.00000 1.91698 A18 1.92903 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A20 1.91761 -0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82799 -0.00000 0.00000 -0.00000 -0.00000 1.82799 A22 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A23 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A24 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A25 1.93866 0.00000 0.00000 0.00000 0.00000 1.93866 A26 1.87569 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 2.01464 A46 1.96832 -0.00000 0.00000 0.00000 0.00000 1.96832 A47 2.19500 -0.00000 0.00000 -0.00000 -0.00000 2.19500 A48 2.11840 0.00000 0.00000 -0.00000 -0.00000 2.11840 A49 1.95202 -0.00000 0.00000 -0.00000 -0.00000 1.95202 A50 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A51 2.22988 0.00000 0.00000 -0.00000 -0.00000 2.22988 A52 1.99806 -0.00000 0.00000 0.00000 0.00000 1.99806 A53 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A54 2.18572 0.00000 0.00000 -0.00000 -0.00000 2.18572 A55 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A56 2.07883 0.00000 0.00000 0.00000 0.00000 2.07883 A57 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A58 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A59 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A60 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 A61 2.08767 0.00000 0.00000 -0.00000 -0.00000 2.08767 A62 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A63 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A64 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A65 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A66 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A67 2.08673 0.00000 0.00000 0.00000 0.00000 2.08673 A68 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A69 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A70 2.10482 -0.00000 0.00000 -0.00000 -0.00000 2.10482 A71 2.07936 -0.00000 0.00000 -0.00000 -0.00000 2.07936 A72 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D2 3.07558 -0.00000 0.00000 -0.00000 -0.00000 3.07558 D3 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D4 3.13060 -0.00000 0.00000 -0.00000 -0.00000 3.13060 D5 -2.88269 -0.00000 0.00000 -0.00000 -0.00000 -2.88270 D6 -0.81807 -0.00000 0.00000 -0.00000 -0.00000 -0.81807 D7 1.29506 -0.00000 0.00000 -0.00000 -0.00000 1.29505 D8 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D9 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D10 -0.01073 -0.00000 0.00000 -0.00000 -0.00000 -0.01073 D11 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D12 -0.01168 0.00000 0.00000 -0.00000 -0.00000 -0.01168 D13 -3.03076 0.00000 0.00000 0.00000 0.00000 -3.03076 D14 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D15 -3.12731 -0.00000 0.00000 0.00000 0.00000 -3.12731 D16 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D17 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D18 3.02153 -0.00000 0.00000 -0.00000 -0.00000 3.02153 D19 -0.11977 -0.00000 0.00000 -0.00000 -0.00000 -0.11977 D20 1.75482 -0.00000 0.00000 0.00000 0.00000 1.75482 D21 -0.35506 0.00000 0.00000 0.00000 0.00000 -0.35506 D22 -2.44382 -0.00000 0.00000 0.00000 0.00000 -2.44382 D23 -1.23873 -0.00000 0.00000 0.00000 0.00000 -1.23872 D24 2.93458 0.00000 0.00000 0.00000 0.00000 2.93458 D25 0.84582 -0.00000 0.00000 0.00000 0.00000 0.84582 D26 0.01281 -0.00000 0.00000 0.00000 0.00000 0.01281 D27 -3.07380 0.00000 0.00000 0.00000 0.00000 -3.07380 D28 -0.01189 0.00000 0.00000 -0.00000 -0.00000 -0.01189 D29 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D30 1.20705 0.00000 0.00000 0.00000 0.00000 1.20705 D31 -0.89110 -0.00000 0.00000 0.00000 0.00000 -0.89110 D32 -2.95694 -0.00000 0.00000 0.00000 0.00000 -2.95694 D33 -2.99504 0.00000 0.00000 0.00000 0.00000 -2.99504 D34 1.19000 0.00000 0.00000 0.00000 0.00000 1.19000 D35 -0.87585 -0.00000 0.00000 0.00000 0.00000 -0.87585 D36 -0.89370 0.00000 0.00000 0.00000 0.00000 -0.89370 D37 -2.99185 -0.00000 0.00000 0.00000 0.00000 -2.99185 D38 1.22549 -0.00000 0.00000 0.00000 0.00000 1.22549 D39 -0.08501 0.00000 0.00000 0.00000 0.00000 -0.08501 D40 -3.12102 0.00000 0.00000 0.00000 0.00000 -3.12102 D41 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 D42 -1.10342 0.00000 0.00000 0.00000 0.00000 -1.10342 D43 -2.24580 0.00000 0.00000 0.00000 0.00000 -2.24580 D44 1.00138 0.00000 0.00000 0.00000 0.00000 1.00138 D45 0.14492 0.00000 0.00000 0.00000 0.00000 0.14492 D46 -3.00558 0.00000 0.00000 0.00000 0.00000 -3.00558 D47 -1.89534 0.00000 0.00000 0.00000 0.00000 -1.89534 D48 1.23735 0.00000 0.00000 0.00000 0.00000 1.23735 D49 2.30363 0.00000 0.00000 0.00000 0.00000 2.30363 D50 -0.84687 0.00000 0.00000 0.00000 0.00000 -0.84687 D51 -3.06592 0.00000 0.00000 0.00000 0.00000 -3.06592 D52 0.01342 0.00000 0.00000 0.00000 0.00000 0.01342 D53 -0.02616 -0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05318 -0.00000 0.00000 0.00000 0.00000 3.05318 D55 0.01758 0.00000 0.00000 0.00000 0.00000 0.01758 D56 3.10871 -0.00000 0.00000 0.00000 0.00000 3.10871 D57 -3.01955 0.00000 0.00000 0.00000 0.00000 -3.01955 D58 0.07157 -0.00000 0.00000 0.00000 0.00000 0.07157 D59 3.13624 0.00000 0.00000 0.00000 0.00000 3.13624 D60 -0.04810 -0.00000 0.00000 -0.00000 -0.00000 -0.04810 D61 0.05479 0.00000 0.00000 0.00000 0.00000 0.05479 D62 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D63 -3.10513 -0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07873 0.00000 0.00000 0.00000 0.00000 0.07873 D65 0.07982 0.00000 0.00000 0.00000 0.00000 0.07982 D66 -3.01951 0.00000 0.00000 0.00000 0.00000 -3.01951 D67 -0.03502 -0.00000 0.00000 -0.00000 -0.00000 -0.03502 D68 3.06224 -0.00000 0.00000 -0.00000 -0.00000 3.06224 D69 3.04960 -0.00000 0.00000 -0.00000 -0.00000 3.04960 D70 -0.04037 0.00000 0.00000 0.00000 0.00000 -0.04037 D71 0.06220 0.00000 0.00000 0.00000 0.00000 0.06220 D72 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D73 -3.07063 0.00000 0.00000 0.00000 0.00000 -3.07063 D74 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D75 0.00557 -0.00000 0.00000 0.00000 0.00000 0.00557 D76 3.13509 -0.00000 0.00000 -0.00000 -0.00000 3.13509 D77 -3.12244 0.00000 0.00000 0.00000 0.00000 -3.12244 D78 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D79 -3.01344 0.00000 0.00000 0.00001 0.00001 -3.01342 D80 0.12552 0.00000 0.00000 0.00001 0.00001 0.12553 D81 0.14088 0.00000 0.00000 0.00002 0.00002 0.14089 D82 -3.00336 0.00000 0.00000 0.00002 0.00002 -3.00334 D83 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D84 0.01126 0.00000 0.00000 0.00000 0.00000 0.01126 D85 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D86 -3.12769 -0.00000 0.00000 0.00000 0.00000 -3.12769 D87 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D88 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D89 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D90 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D91 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D92 -3.13951 -0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.13002 0.00000 0.00000 -0.00000 -0.00000 3.13001 D94 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 3.13715 0.00000 0.00000 -0.00000 -0.00000 3.13715 D98 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D102 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 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=-4.134068D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7774 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6838 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3505 -DE/DX = 0.0 ! ! R4 R(3,20) 1.376 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4108 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3206 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3462 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4389 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3428 -DE/DX = 0.0 ! ! R14 R(9,24) 1.337 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1629 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.55 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0876 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0924 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5602 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4765 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3971 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3953 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3885 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3978 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3854 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0907 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3698 -DE/DX = 0.0 ! ! R31 R(21,22) 1.381 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4061 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0823 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4692 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4029 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3868 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0849 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4027 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3856 -DE/DX = 0.0 ! ! R45 R(29,40) 1.085 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8565 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.029 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4009 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2585 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.833 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9237 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.7972 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0393 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2181 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.241 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5387 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2834 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1879 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5287 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.5424 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7768 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8351 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.5255 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2902 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8708 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.736 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0754 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2697 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.2208 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.0768 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.4691 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4633 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9152 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3532 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7224 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2671 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9165 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3309 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7781 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8459 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.0527 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1255 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7748 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.9279 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.3304 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.7205 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.8864 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.2557 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3121 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.4305 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7764 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7643 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.3752 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8425 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3903 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7627 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4806 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2833 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2325 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5375 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1083 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3541 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5317 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.816 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6497 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6146 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3944 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9907 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.3413 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.7945 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.8641 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.5607 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9643 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.475 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.5973 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1386 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2641 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0162 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9979 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4674 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.2178 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0839 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3702 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.1663 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.8719 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.2012 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1917 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6582 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6147 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3673 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6695 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.6497 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.295 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.1815 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.8515 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.1314 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.1207 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.8623 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.5437 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.3437 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.0205 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9737 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1389 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.4621 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.734 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.1158 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6812 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.973 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1591 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.056 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -169.4202 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6029 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.182 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -50.1823 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2051 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.4202 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.2156 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8709 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.8212 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.7291 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.2211 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.6747 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.375 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 8.3032 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.2071 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -108.5947 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.895 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 131.9884 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -48.5219 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.6641 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.769 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.4986 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.9346 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.0072 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.1158 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.0077 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.1009 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.6936 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.7562 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.139 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3108 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9109 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.5106 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.5735 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.0049 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0067 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.4532 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7295 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.3128 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.5639 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 179.9838 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9341 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4858 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3189 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6273 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9024 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4061 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -172.6563 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 7.1924 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 8.0725 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.0788 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.949 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6451 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.2027 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.2032 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9586 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0574 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1894 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9094 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.082 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8806 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.3366 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.462 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0542 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.959 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7452 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1595 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0674 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9913 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9721 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.104 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0555 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9555 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.868 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0321 -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 0.546213D+01 0.138834D+02 0.463099D+02 x 0.193247D+00 0.491186D+00 0.163842D+01 y -0.430119D+01 -0.109325D+02 -0.364670D+02 z 0.336115D+01 0.854318D+01 0.284970D+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 0.651881D+03 0.965988D+02 0.107481D+03 aniso 0.103920D+04 0.153994D+03 0.171342D+03 xx 0.214463D+03 0.317802D+02 0.353602D+02 yx -0.603490D+02 -0.894279D+01 -0.995020D+01 yy 0.532518D+03 0.789110D+02 0.878004D+02 zx 0.130377D+02 0.193199D+01 0.214963D+01 zy -0.313650D+03 -0.464781D+02 -0.517139D+02 zz 0.120866D+04 0.179105D+03 0.199281D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.77305681 17.83418424 1.22756785 9 0.03524565 10.44794466 -9.57807149 9 5.55923746 19.12931346 -9.24387283 8 4.88706169 14.52062721 -2.71486158 1 3.09546151 14.18266272 -2.58864872 7 9.28418573 9.71997012 -7.04783303 7 9.20292361 13.58913366 -8.86681959 7 8.82485473 13.76961179 -6.34740926 7 3.15797534 22.10843693 -1.15433332 7 -0.83177995 34.45672813 4.99238647 6 9.47415420 11.12968206 -9.18695100 6 8.85876103 11.45096857 -5.30126364 6 8.18034139 16.14799347 -5.19800554 6 5.30293915 16.28709215 -4.66782998 6 3.82854432 15.59069508 -7.12434385 6 2.48187227 13.32245029 -7.23165049 6 1.32314282 12.64944041 -9.48763107 6 1.37934075 14.22445672 -11.60741199 6 2.77683481 16.43619563 -11.51124734 6 3.99800431 17.05115280 -9.31321720 6 4.54093623 18.86992801 -3.93735436 6 3.80917348 19.69144279 -1.57088826 6 2.89885836 20.42298444 2.85818277 6 2.66382688 22.55050900 1.28367782 6 1.91715819 25.08952716 2.12287227 6 1.66619892 25.68157762 4.69305108 6 0.95711268 28.09100435 5.44115827 6 0.49182940 29.94674768 3.60896907 6 0.74231054 29.37702821 1.03240271 6 1.45133221 26.96328754 0.30608440 6 -0.23804113 32.43375208 4.37220301 1 9.83760583 10.32519262 -11.03026457 1 8.56873454 11.14361974 -3.30533206 1 2.40085398 12.02337806 -5.65087875 1 0.25103840 13.68796052 -13.24665440 1 4.56281403 20.30606548 -5.39984993 1 2.56731054 20.31343676 4.87341547 1 2.03896179 24.27406730 6.13628404 1 0.76774024 28.54552429 7.43116989 1 0.37905726 30.82218955 -0.37598367 1 1.65016199 26.49882029 -1.68026556 1 8.74838874 17.64314960 -6.48884381 1 9.18036948 16.35263102 -3.40364513 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.546213D+01 0.138834D+02 0.463099D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.546213D+01 0.138834D+02 0.463099D+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 0.651881D+03 0.965988D+02 0.107481D+03 aniso 0.103920D+04 0.153994D+03 0.171342D+03 xx 0.213183D+03 0.315905D+02 0.351492D+02 yx -0.486623D+02 -0.721101D+01 -0.802333D+01 yy 0.646413D+03 0.957885D+02 0.106579D+03 zx 0.174177D+02 0.258103D+01 0.287178D+01 zy 0.403020D+03 0.597215D+02 0.664491D+02 zz 0.109605D+04 0.162417D+03 0.180714D+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,2.1808173534,5.337589830 6,7.7606683311\F,-0.0653294023,7.3980056705,1.2341159171\F,2.941064707 6,10.139647053,4.8570808265\O,2.6658146593,5.9102247847,5.0752604712\H ,1.7177537926,5.7310896127,5.0090706419\N,4.8659335949,6.1907074152,1. 5815328996\N,4.8242222327,8.2094528435,2.6030300288\N,4.6731274322,7.2 149978218,3.5057137635\N,1.8499980624,7.7181078738,8.7776590516\N,-0.0 318760484,9.1463903005,15.99950158\C,4.9392000154,7.543444614,1.468844 2699\C,4.6894804923,6.0234001539,2.8795495455\C,4.3755557472,7.5056061 201,4.8831432486\C,2.8652753914,7.303770874,5.1676188872\C,2.033317157 5,8.0868988631,4.1051126944\C,1.2985307378,7.3797811,3.1501964106\C,0. 6374538254,8.0898522688,2.1568258317\C,0.6418574821,9.4872068742,2.121 8213709\C,1.4027926001,10.1810081103,3.0486117626\C,2.0952709871,9.476 7273834,3.9977520572\C,2.4996018718,7.8345364027,6.4960286268\C,2.1644 72459,7.1095904252,7.6226531698\C,1.7727253838,5.4941845262,9.38677775 43\C,1.6383877084,6.8418033045,9.7650170718\C,1.2824579532,7.313118839 8,11.1102830111\C,1.2032813021,6.4328581939,12.1986225772\C,0.86433584 23,6.9002209405,13.4595227571\C,0.6009437563,8.2645043027,13.644910450 5\C,0.6799518077,9.1547031253,12.5638052545\C,1.0192316817,8.676853762 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FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 2 hours 41 minutes 23.5 seconds. Elapsed time: 0 days 0 hours 40 minutes 43.3 seconds. File lengths (MBytes): RWF= 1415 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 3 03:07:00 2023.